From f4e605776b7afc6e74bd6e855f94280268aeb698 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Mon, 17 Jul 2023 16:37:50 -0700 Subject: [PATCH] Update docs --- docs/_static/documentation_options.js | 2 +- docs/addons.html | 4 +- docs/change_log.html | 21 +- docs/compatibility.html | 4 +- docs/contributing.html | 4 +- docs/genindex.html | 204 +- docs/index.html | 22 +- docs/installation.html | 4 +- docs/introduction.html | 24 +- docs/latest_changes.html | 22 +- docs/modules.html | 36 +- docs/objects.inv | Bin 46605 -> 46810 bytes docs/py-modindex.html | 4 +- docs/pymatgen.alchemy.html | 108 +- ...ymatgen.analysis.chemenv.connectivity.html | 130 +- ...onments.coordination_geometries_files.html | 4 +- ...sis.chemenv.coordination_environments.html | 744 +++--- docs/pymatgen.analysis.chemenv.html | 4 +- docs/pymatgen.analysis.chemenv.utils.html | 292 +- docs/pymatgen.analysis.diffraction.html | 78 +- docs/pymatgen.analysis.elasticity.html | 170 +- docs/pymatgen.analysis.ferroelectricity.html | 44 +- docs/pymatgen.analysis.gb.html | 56 +- docs/pymatgen.analysis.html | 1623 +++++------ docs/pymatgen.analysis.interfaces.html | 80 +- docs/pymatgen.analysis.magnetism.html | 112 +- docs/pymatgen.analysis.solar.html | 18 +- ...ymatgen.analysis.structure_prediction.html | 42 +- docs/pymatgen.analysis.topological.html | 12 +- docs/pymatgen.analysis.xas.html | 14 +- docs/pymatgen.apps.battery.html | 226 +- docs/pymatgen.apps.borg.html | 52 +- docs/pymatgen.apps.html | 4 +- docs/pymatgen.cli.html | 66 +- docs/pymatgen.command_line.html | 138 +- docs/pymatgen.core.html | 2367 +++++++++-------- docs/pymatgen.electronic_structure.html | 626 ++--- docs/pymatgen.entries.html | 220 +- docs/pymatgen.ext.html | 80 +- docs/pymatgen.html | 76 +- docs/pymatgen.io.abinit.html | 699 ++--- docs/pymatgen.io.cp2k.html | 645 ++--- docs/pymatgen.io.exciting.html | 35 +- docs/pymatgen.io.feff.html | 169 +- docs/pymatgen.io.html | 925 ++++--- docs/pymatgen.io.lammps.html | 194 +- docs/pymatgen.io.lobster.html | 164 +- docs/pymatgen.io.qchem.html | 136 +- docs/pymatgen.io.vasp.html | 922 +++---- docs/pymatgen.io.xtb.html | 12 +- docs/pymatgen.optimization.html | 12 +- docs/pymatgen.phonon.html | 234 +- docs/pymatgen.symmetry.html | 234 +- docs/pymatgen.transformations.html | 354 +-- docs/pymatgen.util.html | 276 +- docs/pymatgen.vis.html | 96 +- docs/references.html | 4 +- docs/search.html | 4 +- docs/searchindex.js | 2 +- docs/team.html | 4 +- docs/usage.html | 4 +- docs_rst/change_log.rst | 14 + docs_rst/latest_changes.rst | 16 +- pymatgen/core/__init__.py | 2 +- setup.py | 2 +- 65 files changed, 6702 insertions(+), 6194 deletions(-) diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js index 0cdfa0bfabc..b7f86f6366a 100644 --- a/docs/_static/documentation_options.js +++ b/docs/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '2023.7.14', + VERSION: '2023.7.17', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/addons.html b/docs/addons.html index c8a2d36a9da..3f7f297c082 100644 --- a/docs/addons.html +++ b/docs/addons.html @@ -4,7 +4,7 @@ - Pymatgen Add-ons and External Tools — pymatgen 2023.7.14 documentation + Pymatgen Add-ons and External Tools — pymatgen 2023.7.17 documentation @@ -37,7 +37,7 @@ pymatgen
- 2023.7.14 + 2023.7.17
diff --git a/docs/change_log.html b/docs/change_log.html index 103249f0dbb..f30f0c7546a 100644 --- a/docs/change_log.html +++ b/docs/change_log.html @@ -4,7 +4,7 @@ - Change log — pymatgen 2023.7.14 documentation + Change log — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
- 2023.7.14 + 2023.7.17
@@ -53,6 +53,7 @@
  • Introduction
  • Installation
  • Change log
    • -
  • Kpoints_supported_modes (class in pymatgen.io.vasp.inputs) -
  • kpoints_weights (Eigenval attribute) +
    • +
  • KpointsSupportedModes (class in pymatgen.io.vasp.inputs)
  • Kr (Element attribute)
    • @@ -7879,7 +7943,7 @@

    L

  • line_intersection() (Simplex method)
    • -
  • Line_mode (Kpoints_supported_modes attribute) +
  • Line_mode (KpointsSupportedModes attribute)
  • linear_add() (VolumetricData method)
    • @@ -9060,7 +9124,7 @@

    M

  • molopt (BasisInfo attribute), [1]
    • -
  • Monkhorst (Kpoints_supported_modes attribute) +
  • Monkhorst (KpointsSupportedModes attribute)
  • monkhorst (KSamplingModes attribute)
    • @@ -12802,7 +12866,7 @@

    R

  • rec_lattice (KPathBase property)
    • -
  • Reciprocal (Kpoints_supported_modes attribute) +
  • Reciprocal (KpointsSupportedModes attribute)
  • reciprocal() (in module pymatgen.util.convergence)
    • @@ -13858,9 +13922,13 @@

    S

  • structure_from_ncdata() (in module pymatgen.io.abinit.netcdf)
    • -
  • structure_from_str() (ResIO class method) +
  • structure_from_str() (Mcsqs static method) + +
    • +
  • structure_from_string() (Mcsqs method)
  • structure_graph() (Critic2Analysis method)
    • @@ -14360,8 +14428,6 @@

    T

  • to_displacements() (Trajectory method)
    • - - +
  • to_snl() (TransformedStructure method)
    • -
  • to_string() (AbstractInput method) +
  • to_str() (AbstractInput method)
    • +
  • to_string() (BasicAbinitInput method) + +
    • (BasicMultiDataset method)
    • (GaussianInput method) diff --git a/docs/index.html b/docs/index.html index 69dc60529a4..7ff0fcc3403 100644 --- a/docs/index.html +++ b/docs/index.html @@ -4,7 +4,7 @@ - Introduction — pymatgen 2023.7.14 documentation + Introduction — pymatgen 2023.7.17 documentation @@ -38,7 +38,7 @@ pymatgen
      - 2023.7.14 + 2023.7.17
      @@ -207,12 +207,20 @@

      Why use pymatgen?

      Change log

      -
      -

      v2023.7.14

      +
      +

      v2023.7.17

        -

      • Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.

        • -

      • Fix “Incompatible POTCAR” error on ComputedEntries with oxidation states.

        • -

      • New global config variable PMG_POTCAR_CHECKS provides means to disable all POTCAR checking.

        • +

      • Cython 3.0 support.

        • +

      • PR #3157 from @mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent +spin property changes resulted in the MagneticStructureEnumerator failing. This is apparently due to +creating structures where only some Species.spin properties are defined, causing +CollinearMagneticStructureEnumerator` to fail.

        • +

      • PR #3070 from @mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments +introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on +half the sites) cannot be successfully analyzed by SpaceGroupAnalyzer. This was encountered when +performing magnetic ordering enumeration, as the previous default behavior for ` +MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now +been fixed.

      Older versions

      diff --git a/docs/installation.html b/docs/installation.html index ce0eaa5ba8d..8563c634535 100644 --- a/docs/installation.html +++ b/docs/installation.html @@ -4,7 +4,7 @@ - Installation — pymatgen 2023.7.14 documentation + Installation — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
      - 2023.7.14 + 2023.7.17
      diff --git a/docs/introduction.html b/docs/introduction.html index bd496e09c68..a565b269a91 100644 --- a/docs/introduction.html +++ b/docs/introduction.html @@ -4,7 +4,7 @@ - Introduction — pymatgen 2023.7.14 documentation + Introduction — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
      - 2023.7.14 + 2023.7.17
      @@ -55,7 +55,7 @@
    • Matgenie & Examples
    • Why use pymatgen?
    • Change log
    • Getting pymatgen
      • @@ -227,12 +227,20 @@

      Why use pymatgen?

      Change log

      -
      -

      v2023.7.14

      +
      +

      v2023.7.17

        -

      • Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.

        • -

      • Fix “Incompatible POTCAR” error on ComputedEntries with oxidation states.

        • -

      • New global config variable PMG_POTCAR_CHECKS provides means to disable all POTCAR checking.

        • +

      • Cython 3.0 support.

        • +

      • PR #3157 from @mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent +spin property changes resulted in the MagneticStructureEnumerator failing. This is apparently due to +creating structures where only some Species.spin properties are defined, causing +CollinearMagneticStructureEnumerator` to fail.

        • +

      • PR #3070 from @mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments +introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on +half the sites) cannot be successfully analyzed by SpaceGroupAnalyzer. This was encountered when +performing magnetic ordering enumeration, as the previous default behavior for ` +MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now +been fixed.

      Older versions

      diff --git a/docs/latest_changes.html b/docs/latest_changes.html index e48fe6ed293..9952023d3a6 100644 --- a/docs/latest_changes.html +++ b/docs/latest_changes.html @@ -4,7 +4,7 @@ - Change log — pymatgen 2023.7.14 documentation + Change log — pymatgen 2023.7.17 documentation @@ -37,7 +37,7 @@ pymatgen
      - 2023.7.14 + 2023.7.17
      @@ -85,12 +85,20 @@

      Change log

      -
      -

      v2023.7.14

      +
      +

      v2023.7.17

        -

      • Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.

        • -

      • Fix “Incompatible POTCAR” error on ComputedEntries with oxidation states.

        • -

      • New global config variable PMG_POTCAR_CHECKS provides means to disable all POTCAR checking.

        • +

      • Cython 3.0 support.

        • +

      • PR #3157 from @mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent +spin property changes resulted in the MagneticStructureEnumerator failing. This is apparently due to +creating structures where only some Species.spin properties are defined, causing +CollinearMagneticStructureEnumerator` to fail.

        • +

      • PR #3070 from @mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments +introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on +half the sites) cannot be successfully analyzed by SpaceGroupAnalyzer. This was encountered when +performing magnetic ordering enumeration, as the previous default behavior for ` +MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now +been fixed.

      diff --git a/docs/modules.html b/docs/modules.html index 59ffddb052e..602072a422a 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -4,7 +4,7 @@ - pymatgen — pymatgen 2023.7.14 documentation + pymatgen — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
      - 2023.7.14 + 2023.7.17
      @@ -1282,6 +1282,7 @@

      pymatgenBalancedReaction.coeffs

    • BalancedReaction.elements
    • BalancedReaction.from_dict()
      • +
    • BalancedReaction.from_str()
    • BalancedReaction.from_string()
    • BalancedReaction.get_coeff()
    • BalancedReaction.get_el_amount()
      • @@ -2414,7 +2415,7 @@

      pymatgenDummySpecies.Z
    • DummySpecies.as_dict()
    • DummySpecies.from_dict()
      • -
    • DummySpecies.from_string()
      • +
    • DummySpecies.from_str()
    • DummySpecies.oxi_state
    • DummySpecies.symbol

    @@ -2656,6 +2657,7 @@

    pymatgenSpecies.as_dict()

  • Species.element
  • Species.from_dict()
    • +
  • Species.from_str()
  • Species.from_string()
  • Species.get_crystal_field_spin()
  • Species.get_nmr_quadrupole_moment()
    • @@ -3040,6 +3042,7 @@

    pymatgenFloatWithUnit
    • FloatWithUnit.Error
    • FloatWithUnit.as_base_units
      • +
    • FloatWithUnit.from_str()
    • FloatWithUnit.from_string()
    • FloatWithUnit.supported_units
    • FloatWithUnit.to()
      • @@ -4067,7 +4070,7 @@

      pymatgenBadIncarWarning
    • Incar
    • Kpoints
      • -
    • Kpoints_supported_modes
      • +
    • KpointsSupportedModes
    • Orbital
    • OrbitalDescription
    • Poscar
      • @@ -4181,6 +4184,7 @@

      pymatgenAdfKey.as_dict()
    • AdfKey.block_keys
    • AdfKey.from_dict()
      • +
    • AdfKey.from_str()
    • AdfKey.from_string()
    • AdfKey.has_option()
    • AdfKey.has_subkey()
      • @@ -4219,7 +4223,9 @@

      pymatgenpymatgen.io.atat module
      • Mcsqs
        • @@ -4231,6 +4237,7 @@

        pymatgenBabelMolAdaptor.confab_conformers()
      • BabelMolAdaptor.from_file()
      • BabelMolAdaptor.from_molecule_graph()
        • +
      • BabelMolAdaptor.from_str()
      • BabelMolAdaptor.from_string()
      • BabelMolAdaptor.gen3d_conformer()
      • BabelMolAdaptor.localopt()
        • @@ -4247,17 +4254,20 @@

        pymatgenpymatgen.io.cif module
        • CifBlock
        • CifFile
        • CifParser
          • CifParser.as_dict()
            • +
          • CifParser.from_str()
          • CifParser.from_string()
          • CifParser.get_bibtex_string()
          • CifParser.get_lattice()
            • @@ -4302,7 +4312,7 @@

            pymatgenpymatgen.io.core module
            • InputFile @@ -4323,7 +4333,7 @@

              pymatgenpymatgen.io.cssr module @@ -4446,6 +4459,7 @@

              pymatgenLMTOCtrl.as_dict()

            • LMTOCtrl.from_dict()
            • LMTOCtrl.from_file()
              • +
            • LMTOCtrl.from_str()
            • LMTOCtrl.from_string()
            • LMTOCtrl.get_string()
            • LMTOCtrl.write_file()
              • @@ -4458,6 +4472,7 @@

              pymatgenNwInput.as_dict()
            • NwInput.from_dict()
            • NwInput.from_file()
              • +
            • NwInput.from_str()
            • NwInput.from_string()
            • NwInput.molecule
            • NwInput.write_file()
              • @@ -4514,6 +4529,7 @@

              pymatgenpymatgen.io.prismatic module
              • Prismatic
                • @@ -4524,6 +4540,7 @@

                pymatgenPWInput.as_dict()
              • PWInput.from_dict()
              • PWInput.from_file()
                • +
              • PWInput.from_str()
              • PWInput.from_string()
              • PWInput.proc_val()
              • PWInput.write_file()
                • @@ -4637,7 +4654,9 @@

                pymatgenpymatgen.io.xcrysden module
                • XSF
                  • @@ -4646,6 +4665,7 @@

                  pymatgenpymatgen.io.xr module
                  • Xr @@ -4657,6 +4677,7 @@

                    pymatgenXYZ.all_molecules

                  • XYZ.as_dataframe()
                  • XYZ.from_file()
                    • +
                  • XYZ.from_str()
                  • XYZ.from_string()
                  • XYZ.molecule
                  • XYZ.write_file()
                    • @@ -4669,12 +4690,13 @@

                    pymatgenZeo++ Post-Installation Checking:
                  • ZeoCssr
                  • ZeoVoronoiXYZ
                  • get_free_sphere_params()
                    • diff --git a/docs/objects.inv b/docs/objects.inv index 27ebd4ba6734fc0587c31035fe72f073133fc6aa..c09eb6ee411c0491d2771bae16750f5c20e9555f 100644 GIT binary patch delta 29239 zcmV)4K+3<3>;l^D0+2)jH?c(|HGfC#d0L`rw6&_llq57NWoUtixg<$GMCQu(^&}E4 zQe^?FwkRDEvLHmCT3dYP7STEkgxFBkD(%DI8xQj#ieRR6sW`RF;;ix8;7~`Z)wnR$ z-W`^FQFO{KLZLQrKQ)P!@`Mpp9w)vSNb4GkLgFe%!F35%NYKc=-8{)#3V)X#+m4ve zRM?axpObEKdH@P&(Ww++ko1FgF1Vdlg+CZ%D=;0UFlh=rR2x72-+6NF8Vo&sl>dEhJR;Wtl9)g28GUnl7AOH2_&=7R`Z?CnR%;AX{OZG3v}56 ziQKwver196@yu@lRRSopno%Y^qtsS!w1-z zbjd<(9?S(b?k7nWe(X(?iCp(cvV=*OX4Tn_+9>7A3?ROFW?6NXG59X?=g~p}Qy8&H zl&-;mz{zp2vdk_xa_r7vh4$7b!9Xrf_7v`5s(z<-Dgf`QRsn~2LbV!C)9q*_7J$8D zB_5M2-RKqbU7Ar6xPL?$_#JGVao?rE=%{P$M81je6{V|6&~ZAej0mH<9&I}gsBf=O zx~l{or@P9CP`XQBu)pHcT(rlWlZT0rI`J?kMt_b2W^*P{x^M>@r`L9Aa5{?nNWD}9 z#_FOC4wU}Me$zA!?>IDux3a@A1e9FX2|9BR0o;xvS&)pug=hnt74t4R^&76ovhmBi+)`QyOn}^rO zQ6+!o1Yt|Ct!eDOlDXcZHrOy$;4#@GI#RT*``+k5n97{OXKiwtA06@*yG<^RRAO2m 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Module Index — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
                    - 2023.7.14 + 2023.7.17
                    diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html index 56bfb4742c6..9c267d50fd9 100644 --- a/docs/pymatgen.alchemy.html +++ b/docs/pymatgen.alchemy.html @@ -4,7 +4,7 @@ - pymatgen.alchemy package — pymatgen 2023.7.14 documentation + pymatgen.alchemy package — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
                    - 2023.7.14 + 2023.7.17
                    @@ -128,14 +128,14 @@

                    Submodules
                    -class AbstractStructureFilter[source]
                    +class AbstractStructureFilter[source]

                    Bases: MSONable

                    AbstractStructureFilter that defines an API to perform testing of Structures. Structures that return True to a test are retained during transmutation while those that return False are removed.

                    -abstract test(structure: Structure)[source]
                    +abstract test(structure: Structure)[source]

                    Method to execute the test.

                    Parameters:
                    @@ -152,7 +152,7 @@

                    Submodules
                    -class ChargeBalanceFilter[source]
                    +class ChargeBalanceFilter[source]

                    Bases: AbstractStructureFilter

                    This filter removes structures that are not charge balanced from the transmuter. This only works if the structure is oxidation state @@ -161,7 +161,7 @@

                    Submodules
                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]

                    Method to execute the test.

                    Parameters:
                    @@ -175,7 +175,7 @@

                    Submodules
                    -class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]
                    +class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]

                    Bases: AbstractStructureFilter

                    Filter for structures containing certain elements or species. By default compares by atomic number.

                    @@ -193,13 +193,13 @@

                    Submodules
                    -as_dict()[source]
                    +as_dict()[source]

                    Returns: MSONable dict.

                    -classmethod from_dict(dct)[source]
                    +classmethod from_dict(dct)[source]
                    Parameters:

                    dct (dict) – Dict representation.

                    @@ -212,7 +212,7 @@

                    Submodules
                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]

                    Method to execute the test.

                    Returns: True if structure do not contain specified species.

                    @@ -221,7 +221,7 @@

                    Submodules
                    -class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
                    +class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

                    Bases: AbstractStructureFilter

                    This filter removes exact duplicate structures from the transmuter.

                    Remove duplicate structures based on the structure matcher @@ -239,7 +239,7 @@

                    Submodules
                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]
                    Parameters:

                    structure (Structure) – Input structure to test.

                    @@ -252,7 +252,7 @@

                    Submodules
                    -class RemoveExistingFilter(existing_structures, structure_matcher=None, symprec=None)[source]
                    +class RemoveExistingFilter(existing_structures, structure_matcher=None, symprec=None)[source]

                    Bases: AbstractStructureFilter

                    This filter removes structures existing in a given list from the transmuter.

                    Remove existing structures based on the structure matcher @@ -271,13 +271,13 @@

                    Submodules
                    -as_dict()[source]
                    +as_dict()[source]

                    Returns: MSONable dict.

                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]

                    Method to execute the test.

                    Parameters:
                    @@ -291,7 +291,7 @@

                    Submodules
                    -class SpecieProximityFilter(specie_and_min_dist_dict)[source]
                    +class SpecieProximityFilter(specie_and_min_dist_dict)[source]

                    Bases: AbstractStructureFilter

                    This filter removes structures that have certain species that are too close together.

                    @@ -307,13 +307,13 @@

                    Submodules
                    -as_dict()[source]
                    +as_dict()[source]

                    Returns: MSONable dict.

                    -classmethod from_dict(dct)[source]
                    +classmethod from_dict(dct)[source]
                    Parameters:

                    dct (dict) – Dict representation.

                    @@ -326,7 +326,7 @@

                    Submodules
                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]

                    Method to execute the test.

                    Parameters:
                    @@ -343,7 +343,7 @@

                    Submodules
                    -class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]
                    +class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]

                    Bases: AbstractStructureFilter

                    This filter removes structures that do have two particular species that are not nearest neighbors by a predefined max_dist. For instance, if you are @@ -363,7 +363,7 @@

                    Submodules
                    -test(structure: Structure)[source]
                    +test(structure: Structure)[source]

                    Method to execute the test.

                    Parameters:
                    @@ -386,7 +386,7 @@

                    Submodules
                    -class TransformedStructure(structure: Structure, transformations: list[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]
                    +class TransformedStructure(structure: Structure, transformations: list[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]

                    Bases: MSONable

                    Container object for new structures that include history of transformations.

                    @@ -406,7 +406,7 @@

                    Submodules
                    -append_filter(structure_filter: AbstractStructureFilter) → None[source]
                    +append_filter(structure_filter: AbstractStructureFilter) → None[source]

                    Adds a filter.

                    Parameters:
                    @@ -418,7 +418,7 @@

                    Submodules
                    -append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]
                    +append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]

                    Appends a transformation to the TransformedStructure.

                    Parameters:
                    @@ -440,13 +440,13 @@

                    Submodules
                    -as_dict() → dict[str, Any][source]
                    +as_dict() → dict[str, Any][source]

                    Dict representation of the TransformedStructure.

                    -extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]
                    +extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]

                    Extends a sequence of transformations to the TransformedStructure.

                    Parameters:
                    @@ -463,7 +463,7 @@

                    Submodules
                    -static from_cif_string(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → TransformedStructure[source]
                    +static from_cif_string(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → TransformedStructure[source]

                    Generates TransformedStructure from a cif string.

                    Parameters:
                    @@ -491,13 +491,13 @@

                    Submodules
                    -classmethod from_dict(d) → TransformedStructure[source]
                    +classmethod from_dict(d) → TransformedStructure[source]

                    Creates a TransformedStructure from a dict.

                    -static from_poscar_string(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → TransformedStructure[source]
                    +static from_poscar_string(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → TransformedStructure[source]

                    Generates TransformedStructure from a poscar string.

                    Parameters:
                    @@ -512,7 +512,7 @@

                    Submodules
                    -classmethod from_snl(snl: StructureNL) → TransformedStructure[source]
                    +classmethod from_snl(snl: StructureNL) → TransformedStructure[source]

                    Create TransformedStructure from SNL.

                    Parameters:
                    @@ -526,7 +526,7 @@

                    Submodules
                    -get_vasp_input(vasp_input_set: type[pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]
                    +get_vasp_input(vasp_input_set: type[pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]

                    Returns VASP input as a dict of VASP objects.

                    Parameters:
                    @@ -541,7 +541,7 @@

                    Submodules
                    -redo_next_change() → None[source]
                    +redo_next_change() → None[source]

                    Redo the last undone change in the TransformedStructure.

                    Raises:
                    @@ -552,7 +552,7 @@

                    Submodules
                    -set_parameter(key: str, value: Any) → None[source]
                    +set_parameter(key: str, value: Any) → None[source]

                    Set a parameter.

                    Parameters:
                    @@ -566,14 +566,14 @@

                    Submodules
                    -property structures: list[pymatgen.core.structure.Structure][source]
                    +property structures: list[pymatgen.core.structure.Structure][source]

                    Copy of all structures in the TransformedStructure. A structure is stored after every single transformation.

                    -to_snl(authors, **kwargs) → StructureNL[source]
                    +to_snl(authors, **kwargs) → StructureNL[source]

                    Generate SNL from TransformedStructure.

                    Parameters:
                    @@ -591,7 +591,7 @@

                    Submodules
                    -undo_last_change() → None[source]
                    +undo_last_change() → None[source]

                    Undo the last change in the TransformedStructure.

                    Raises:
                    @@ -602,7 +602,7 @@

                    Submodules
                    -property was_modified: bool[source]
                    +property was_modified: bool[source]

                    Boolean describing whether the last transformation on the structure made any alterations to it one example of when this would return false is in the case of performing a substitution transformation on the @@ -611,7 +611,7 @@

                    Submodules
                    -write_vasp_input(vasp_input_set: type[pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]
                    +write_vasp_input(vasp_input_set: type[pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]

                    Writes VASP input to an output_dir.

                    Parameters:
                    @@ -640,7 +640,7 @@

                    Submodules
                    -class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]
                    +class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]

                    Bases: StandardTransmuter

                    Generates a Transmuter from a cif string, possibly containing multiple structures.

                    @@ -662,7 +662,7 @@

                    Submodules
                    -static from_filenames(filenames, transformations=None, primitive=True, extend_collection=False)[source]
                    +static from_filenames(filenames, transformations=None, primitive=True, extend_collection=False)[source]

                    Generates a TransformedStructureCollection from a cif, possibly containing multiple structures.

                    @@ -682,7 +682,7 @@

                    Submodules
                    -class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]
                    +class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]

                    Bases: StandardTransmuter

                    Generates a transmuter from a sequence of POSCARs.

                    @@ -698,7 +698,7 @@

                    Submodules
                    -static from_filenames(poscar_filenames, transformations=None, extend_collection=False)[source]
                    +static from_filenames(poscar_filenames, transformations=None, extend_collection=False)[source]

                    Convenient constructor to generates a POSCAR transmuter from a list of POSCAR filenames.

                    @@ -717,7 +717,7 @@

                    Submodules
                    -class StandardTransmuter(transformed_structures, transformations=None, extend_collection=0, ncores=None)[source]
                    +class StandardTransmuter(transformed_structures, transformations=None, extend_collection=0, ncores=None)[source]

                    Bases: object

                    An example of a Transmuter object, which performs a sequence of transformations on many structures to generate TransformedStructures.

                    @@ -742,7 +742,7 @@

                    Submodules
                    -add_tags(tags)[source]
                    +add_tags(tags)[source]

                    Add tags for the structures generated by the transmuter.

                    Parameters:
                    @@ -754,7 +754,7 @@

                    Submodules
                    -append_transformation(transformation, extend_collection=False, clear_redo=True)[source]
                    +append_transformation(transformation, extend_collection=False, clear_redo=True)[source]

                    Appends a transformation to all TransformedStructures.

                    Parameters:
                    @@ -781,7 +781,7 @@

                    Submodules
                    -append_transformed_structures(tstructs_or_transmuter)[source]
                    +append_transformed_structures(tstructs_or_transmuter)[source]

                    Method is overloaded to accept either a list of transformed structures or transmuter, it which case it appends the second transmuter”s structures.

                    @@ -795,7 +795,7 @@

                    Submodules
                    -apply_filter(structure_filter)[source]
                    +apply_filter(structure_filter)[source]

                    Applies a structure_filter to the list of TransformedStructures in the transmuter.

                    @@ -807,7 +807,7 @@

                    Submodules
                    -extend_transformations(transformations)[source]
                    +extend_transformations(transformations)[source]

                    Extends a sequence of transformations to the TransformedStructure.

                    Parameters:
                    @@ -818,7 +818,7 @@

                    Submodules
                    -static from_structures(structures, transformations=None, extend_collection=0)[source]
                    +static from_structures(structures, transformations=None, extend_collection=0)[source]

                    Alternative constructor from structures rather than TransformedStructures.

                    @@ -841,7 +841,7 @@

                    Submodules
                    -redo_next_change()[source]
                    +redo_next_change()[source]

                    Redo the last undone transformation in the TransformedStructure.

                    Raises:
                    @@ -852,7 +852,7 @@

                    Submodules
                    -set_parameter(key, value)[source]
                    +set_parameter(key, value)[source]

                    Add parameters to the transmuter. Additional parameters are stored in the as_dict() output.

                    @@ -867,7 +867,7 @@

                    Submodules
                    -undo_last_change()[source]
                    +undo_last_change()[source]

                    Undo the last transformation in the TransformedStructure.

                    Raises:
                    @@ -878,7 +878,7 @@

                    Submodules
                    -write_vasp_input(**kwargs)[source]
                    +write_vasp_input(**kwargs)[source]

                    Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{formula}_{number}.

                    @@ -892,7 +892,7 @@

                    Submodules
                    -batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]
                    +batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]

                    Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{group}/{formula}_{number}.

                    diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html index fff04e34f0d..5e3bbc726b2 100644 --- a/docs/pymatgen.analysis.chemenv.connectivity.html +++ b/docs/pymatgen.analysis.chemenv.connectivity.html @@ -4,7 +4,7 @@ - pymatgen.analysis.chemenv.connectivity package — pymatgen 2023.7.14 documentation + pymatgen.analysis.chemenv.connectivity package — pymatgen 2023.7.17 documentation @@ -39,7 +39,7 @@ pymatgen
                    - 2023.7.14 + 2023.7.17
                    @@ -130,7 +130,7 @@

                    Submodules
                    -class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]
                    +class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]

                    Bases: MSONable

                    Class used to describe the connected components in a structure in terms of coordination environments.

                    Constructor for the ConnectedComponent object.

                    @@ -153,7 +153,7 @@

                    Submodules
                    -as_dict()[source]
                    +as_dict()[source]

                    Bson-serializable dict representation of the ConnectedComponent object.

                    Returns:
                    @@ -167,7 +167,7 @@

                    Submodules
                    -compute_periodicity(algorithm='all_simple_paths')[source]
                    +compute_periodicity(algorithm='all_simple_paths')[source]
                    Parameters:

                    () (algorithm) –

                    @@ -178,19 +178,19 @@

                    Submodules
                    -compute_periodicity_all_simple_paths_algorithm()[source]
                    +compute_periodicity_all_simple_paths_algorithm()[source]

                    Returns:

                    -compute_periodicity_cycle_basis()[source]
                    +compute_periodicity_cycle_basis()[source]

                    Returns:

                    -coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]
                    +coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]

                    Get the coordination sequence for a given node.

                    Parameters:
                    @@ -240,7 +240,7 @@

                    Submodules
                    -description(full=False)[source]
                    +description(full=False)[source]
                    Parameters:

                    full (bool) – Whether to return a short or full description.

                    @@ -256,7 +256,7 @@

                    Submodules
                    -elastic_centered_graph(start_node=None)[source]
                    +elastic_centered_graph(start_node=None)[source]
                    Parameters:

                    () (start_node) –

                    @@ -272,7 +272,7 @@

                    Submodules
                    -classmethod from_dict(d)[source]
                    +classmethod from_dict(d)[source]

                    Reconstructs the ConnectedComponent object from a dict representation of the ConnectedComponent object created using the as_dict method.

                    @@ -290,7 +290,7 @@

                    Submodules
                    -classmethod from_graph(g)[source]
                    +classmethod from_graph(g)[source]

                    Constructor for the ConnectedComponent object from a graph of the connected component.

                    Parameters:
                    @@ -307,7 +307,7 @@

                    Submodules
                    -property graph[source]
                    +property graph[source]

                    Return the graph of this connected component.

                    Returns:
                    @@ -325,37 +325,37 @@

                    Submodules
                    -property is_0d: bool[source]
                    +property is_0d: bool[source]

                    Returns:

                    -property is_1d: bool[source]
                    +property is_1d: bool[source]

                    Returns:

                    -property is_2d: bool[source]
                    +property is_2d: bool[source]

                    Returns:

                    -property is_3d: bool[source]
                    +property is_3d: bool[source]

                    Returns:

                    -property is_periodic: bool[source]
                    +property is_periodic: bool[source]

                    Returns:

                    -make_supergraph(multiplicity)[source]
                    +make_supergraph(multiplicity)[source]
                    Parameters:

                    () (multiplicity) –

                    @@ -366,19 +366,19 @@

                    Submodules
                    -property periodicity[source]
                    +property periodicity[source]

                    Returns:

                    -property periodicity_vectors[source]
                    +property periodicity_vectors[source]

                    Returns:

                    -show_graph(graph=None, save_file=None, drawing_type='internal', pltshow=True) → None[source]
                    +show_graph(graph=None, save_file=None, drawing_type='internal', pltshow=True) → None[source]
                    Parameters:

                    -read_scan()[source]
                    +read_scan()[source]

                    Read a potential energy surface from a gaussian scan calculation.

                    -get_scan_plot()[source]
                    +get_scan_plot()[source]

                    Get a matplotlib plot of the potential energy surface

                    -save_scan_plot()[source]
                    +save_scan_plot()[source]

                    Save a matplotlib plot of the potential energy surface to a file

                    @@ -4275,13 +4363,13 @@

                    Notes:

                    -as_dict()[source]
                    +as_dict()[source]

                    JSON-serializable dict representation.

                    -property final_energy[source]
                    +property final_energy[source]

                    Final energy in Gaussian output.

                    Type:
                    @@ -4292,7 +4380,7 @@

                    Notes:
                    -property final_structure[source]
                    +property final_structure[source]

                    Final structure in Gaussian output.

                    Type:
                    @@ -4303,7 +4391,7 @@

                    Notes:
                    -get_scan_plot(coords=None)[source]
                    +get_scan_plot(coords=None)[source]

                    Get a matplotlib plot of the potential energy surface.

                    Parameters:
                    @@ -4314,7 +4402,7 @@

                    Notes:
                    -get_spectre_plot(sigma=0.05, step=0.01)[source]
                    +get_spectre_plot(sigma=0.05, step=0.01)[source]

                    Get a matplotlib plot of the UV-visible xas. Transitions are plotted as vertical lines and as a sum of normal functions with sigma with. The broadening is applied in energy and the xas is plotted as a function @@ -4343,7 +4431,7 @@

                    Notes:
                    -read_excitation_energies()[source]
                    +read_excitation_energies()[source]

                    Read a excitation energies after a TD-DFT calculation.

                    Returns:
                    @@ -4361,7 +4449,7 @@

                    Notes:
                    -read_scan()[source]
                    +read_scan()[source]

                    Read a potential energy surface from a gaussian scan calculation.

                    Returns:
                    @@ -4383,7 +4471,7 @@

                    Notes:
                    -save_scan_plot(filename='scan.pdf', img_format='pdf', coords=None)[source]
                    +save_scan_plot(filename='scan.pdf', img_format='pdf', coords=None)[source]

                    Save matplotlib plot of the potential energy surface to a file.

                    Parameters:
                    @@ -4398,7 +4486,7 @@

                    Notes:
                    -save_spectre_plot(filename='spectre.pdf', img_format='pdf', sigma=0.05, step=0.01)[source]
                    +save_spectre_plot(filename='spectre.pdf', img_format='pdf', sigma=0.05, step=0.01)[source]

                    Save matplotlib plot of the spectre to a file.

                    Parameters:
                    @@ -4414,7 +4502,7 @@

                    Notes:
                    -to_input(mol=None, charge=None, spin_multiplicity=None, title=None, functional=None, basis_set=None, route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag=None, cart_coords=False)[source]
                    +to_input(mol=None, charge=None, spin_multiplicity=None, title=None, functional=None, basis_set=None, route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag=None, cart_coords=False)[source]

                    Create a new input object using by default the last geometry read in the output file and with the same calculation parameters. Arguments are the same as GaussianInput class.

                    @@ -4432,7 +4520,7 @@

                    Notes:
                    -read_route_line(route)[source]
                    +read_route_line(route)[source]

                    read route line in gaussian input/output and return functional basis_set and a dictionary of other route parameters.

                    @@ -4457,12 +4545,12 @@

                    Notes: Atoms object and pymatgen Structure objects.

                    -class JarvisAtomsAdaptor[source]
                    +class JarvisAtomsAdaptor[source]

                    Bases: object

                    Adaptor serves as a bridge between JARVIS Atoms and pymatgen objects.

                    -static get_atoms(structure)[source]
                    +static get_atoms(structure)[source]

                    Returns JARVIS Atoms object from pymatgen structure.

                    Parameters:
                    @@ -4476,7 +4564,7 @@

                    Notes:
                    -static get_structure(atoms)[source]
                    +static get_structure(atoms)[source]

                    Returns pymatgen structure from JARVIS Atoms.

                    Parameters:
                    @@ -4498,7 +4586,7 @@

                    Notes: Structure object in the pymatgen.electronic_structure.cohp.py module.

                    -class LMTOCopl(filename='COPL', to_eV=False)[source]
                    +class LMTOCopl(filename='COPL', to_eV=False)[source]

                    Bases: object

                    Class for reading COPL files, which contain COHP data.

                    @@ -4514,7 +4602,7 @@

                    Notes:
                    -class LMTOCtrl(structure: Structure, header=None, version='LMASA-47')[source]
                    +class LMTOCtrl(structure: Structure, header=None, version='LMASA-47')[source]

                    Bases: object

                    Class for parsing CTRL files from the Stuttgart LMTO-ASA code. Currently, only HEADER, VERS and the structure can be used.

                    @@ -4531,7 +4619,7 @@

                    Notes:

                    -as_dict()[source]
                    +as_dict()[source]

                    Returns the CTRL as a dictionary. “SITE” and “CLASS” are of the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard @@ -4542,7 +4630,7 @@

                    Notes:
                    -classmethod from_dict(d)[source]
                    +classmethod from_dict(d)[source]

                    Creates a CTRL file object from a dictionary. The dictionary must contain the items “ALAT”, PLAT” and “SITE”.

                    @@ -4573,7 +4661,7 @@

                    Notes:
                    -classmethod from_file(filename='CTRL', **kwargs)[source]
                    +classmethod from_file(filename='CTRL', **kwargs)[source]

                    Creates a CTRL file object from an existing file.

                    Parameters:
                    @@ -4586,8 +4674,8 @@

                    Notes:

                    -
                    -classmethod from_string(data, sigfigs=8)[source]
                    +
                    +classmethod from_str(data, sigfigs=8)[source]

                    Creates a CTRL file object from a string. This will mostly be used to read an LMTOCtrl object from a CTRL file. Empty spheres are ignored.

                    @@ -4601,16 +4689,23 @@

                    Notes:

                    +
                    +
                    +from_string(*args, **kwargs)[source]
                    +

                    from_string is deprecated! +Use from_str instead

                    +
                    +
                    -get_string(sigfigs=8)[source]
                    +get_string(sigfigs=8)[source]

                    Generates the string representation of the CTRL file. This is the minimal CTRL file necessary to execute lmhart.run.

                    -write_file(filename='CTRL', **kwargs)[source]
                    +write_file(filename='CTRL', **kwargs)[source]

                    Writes a CTRL file with structure, HEADER, and VERS that can be used as input for lmhart.run.

                    @@ -4645,7 +4740,7 @@

                    Notes:

                    -class NwInput(mol, tasks, directives=None, geometry_options=('units', 'angstroms'), symmetry_options=None, memory_options=None)[source]
                    +class NwInput(mol, tasks, directives=None, geometry_options=('units', 'angstroms'), symmetry_options=None, memory_options=None)[source]

                    Bases: MSONable

                    An object representing a Nwchem input file, which is essentially a list of tasks on a particular molecule.

                    @@ -4670,13 +4765,13 @@

                    Notes:

                    -as_dict()[source]
                    +as_dict()[source]

                    Returns: MSONable dict.

                    -classmethod from_dict(d)[source]
                    +classmethod from_dict(d)[source]
                    Parameters:

                    d (dict) – Dict representation.

                    @@ -4689,7 +4784,7 @@

                    Notes:
                    -classmethod from_file(filename)[source]
                    +classmethod from_file(filename)[source]

                    Read an NwInput from a file. Currently tested to work with files generated from this class itself.

                    @@ -4703,8 +4798,8 @@

                    Notes:

                    -
                    -classmethod from_string(string_input)[source]
                    +
                    +classmethod from_str(string_input)[source]

                    Read an NwInput from a string. Currently tested to work with files generated from this class itself.

                    @@ -4717,15 +4812,22 @@

                    Notes:

                    +
                    +
                    +from_string(*args, **kwargs)[source]
                    +

                    from_string is deprecated! +Use from_str instead

                    +
                    +
                    -property molecule[source]
                    +property molecule[source]

                    Returns molecule associated with this GaussianInput.

                    -write_file(filename)[source]
                    +write_file(filename)[source]
                    Parameters:

                    filename (str) – Filename.

                    @@ -4737,14 +4839,14 @@

                    Notes:
                    -exception NwInputError[source]
                    +exception NwInputError[source]

                    Bases: Exception

                    Error class for NwInput.

                    -class NwOutput(filename)[source]
                    +class NwOutput(filename)[source]

                    Bases: object

                    A Nwchem output file parser. Very basic for now - supports only dft and only parses energies and geometries. Please note that Nwchem typically @@ -4757,7 +4859,7 @@

                    Notes:

                    -get_excitation_spectrum(width=0.1, npoints=2000)[source]
                    +get_excitation_spectrum(width=0.1, npoints=2000)[source]

                    Generate an excitation spectra from the singlet roots of TDDFT calculations.

                    @@ -4780,7 +4882,7 @@

                    Notes:
                    -parse_tddft()[source]
                    +parse_tddft()[source]

                    Parses TDDFT roots. Adapted from nw_spectrum.py script.

                    Returns:
                    @@ -4816,7 +4918,7 @@

                    Notes:
                    -class NwTask(charge, spin_multiplicity, basis_set, basis_set_option='cartesian', title=None, theory='dft', operation='optimize', theory_directives=None, alternate_directives=None)[source]
                    +class NwTask(charge, spin_multiplicity, basis_set, basis_set_option='cartesian', title=None, theory='dft', operation='optimize', theory_directives=None, alternate_directives=None)[source]

                    Bases: MSONable

                    Base task for Nwchem.

                    Very flexible arguments to support many types of potential setups. @@ -4851,13 +4953,13 @@

                    Notes:

                    -as_dict()[source]
                    +as_dict()[source]

                    Returns: MSONable dict.

                    -classmethod dft_task(mol, xc='b3lyp', **kwargs)[source]
                    +classmethod dft_task(mol, xc='b3lyp', **kwargs)[source]

                    A class method for quickly creating DFT tasks with optional cosmo parameter .

                    @@ -4874,7 +4976,7 @@

                    Notes:
                    -classmethod esp_task(mol, **kwargs)[source]
                    +classmethod esp_task(mol, **kwargs)[source]

                    A class method for quickly creating ESP tasks with RESP charge fitting.

                    @@ -4890,7 +4992,7 @@

                    Notes:
                    -classmethod from_dict(d)[source]
                    +classmethod from_dict(d)[source]
                    Parameters:

                    d (dict) – Dict representation.

                    @@ -4903,7 +5005,7 @@

                    Notes:
                    -classmethod from_molecule(mol, theory, charge=None, spin_multiplicity=None, basis_set='6-31g', basis_set_option='cartesian', title=None, operation='optimize', theory_directives=None, alternate_directives=None)[source]
                    +classmethod from_molecule(mol, theory, charge=None, spin_multiplicity=None, basis_set='6-31g', basis_set_option='cartesian', title=None, operation='optimize', theory_directives=None, alternate_directives=None)[source]

                    Very flexible arguments to support many types of potential setups. Users should use more friendly static methods unless they need the flexibility.

                    @@ -4940,12 +5042,12 @@

                    Notes:
                    -operations = {'': 'dummy', 'dynamics': 'Perform classical molecular dynamics.', 'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'gradient': 'Evaluate the derivative of the energy with respect to nuclear coordinates.', 'hessian': 'Compute second derivatives.', 'optimize': 'Minimize the energy by varying the molecular structure.', 'property': 'Calculate the properties for the wave function.', 'saddle': 'Conduct a search for a transition state (or saddle point).', 'thermodynamics': 'Perform multi-configuration thermodynamic integration using classical MD.', 'vscf': 'Compute anharmonic contributions to the vibrational modes.'}[source]
                    +operations = {'': 'dummy', 'dynamics': 'Perform classical molecular dynamics.', 'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'gradient': 'Evaluate the derivative of the energy with respect to nuclear coordinates.', 'hessian': 'Compute second derivatives.', 'optimize': 'Minimize the energy by varying the molecular structure.', 'property': 'Calculate the properties for the wave function.', 'saddle': 'Conduct a search for a transition state (or saddle point).', 'thermodynamics': 'Perform multi-configuration thermodynamic integration using classical MD.', 'vscf': 'Compute anharmonic contributions to the vibrational modes.'}[source]
                    -theories = {'band': 'Pseudopotential plane-wave DFT for solids using NWPW', 'ccsd': 'Coupled-cluster single and double excitations', 'ccsd(t)': 'Coupled-cluster linearized triples approximation', 'ccsd+t(ccsd)': 'Fourth order triples contribution', 'dft': 'DFT', 'direct_mp2': 'MP2 using a full-direct algorithm', 'esp': 'ESP', 'g3gn': 'some description', 'mcscf': 'Multiconfiguration SCF', 'md': 'Classical molecular dynamics simulation', 'mp2': 'MP2 using a semi-direct algorithm', 'pspw': 'Pseudopotential plane-wave DFT for molecules and insulating solids using NWPW', 'rimp2': 'MP2 using the RI approximation', 'scf': 'Hartree-Fock', 'selci': 'Selected CI with perturbation correction', 'sodft': 'Spin-Orbit DFT', 'tce': 'Tensor Contraction Engine', 'tddft': 'Time Dependent DFT'}[source]
                    +theories = {'band': 'Pseudopotential plane-wave DFT for solids using NWPW', 'ccsd': 'Coupled-cluster single and double excitations', 'ccsd(t)': 'Coupled-cluster linearized triples approximation', 'ccsd+t(ccsd)': 'Fourth order triples contribution', 'dft': 'DFT', 'direct_mp2': 'MP2 using a full-direct algorithm', 'esp': 'ESP', 'g3gn': 'some description', 'mcscf': 'Multiconfiguration SCF', 'md': 'Classical molecular dynamics simulation', 'mp2': 'MP2 using a semi-direct algorithm', 'pspw': 'Pseudopotential plane-wave DFT for molecules and insulating solids using NWPW', 'rimp2': 'MP2 using the RI approximation', 'scf': 'Hartree-Fock', 'selci': 'Selected CI with perturbation correction', 'sodft': 'Spin-Orbit DFT', 'tce': 'Tensor Contraction Engine', 'tddft': 'Time Dependent DFT'}[source]

                    @@ -4968,7 +5070,7 @@

                    Notes: executable to the PATH environment variable.

                    -class PackmolBoxGen(tolerance: float = 2.0, seed: int = 1, control_params: dict | None = None, inputfile: str | Path = 'packmol.inp', outputfile: str | Path = 'packmol_out.xyz', stdoutfile: str | Path = 'packmol.stdout')[source]
                    +class PackmolBoxGen(tolerance: float = 2.0, seed: int = 1, control_params: dict | None = None, inputfile: str | Path = 'packmol.inp', outputfile: str | Path = 'packmol_out.xyz', stdoutfile: str | Path = 'packmol.stdout')[source]

                    Bases: InputGenerator

                    Generator for a Packmol InputSet that packs one or more molecules into a rectangular simulation box.

                    @@ -4988,7 +5090,7 @@

                    Notes:

                    -get_input_set(molecules: list[dict], box: list[float] | None = None) → PackmolSet[source]
                    +get_input_set(molecules: list[dict], box: list[float] | None = None) → PackmolSet[source]

                    Generate a Packmol InputSet for a set of molecules.

                    Parameters:
                    @@ -5027,7 +5129,7 @@

                    Notes:
                    -class PackmolSet(inputs: dict[str | Path, str | InputFile] | None = None, **kwargs)[source]
                    +class PackmolSet(inputs: dict[str | Path, str | InputFile] | None = None, **kwargs)[source]

                    Bases: InputSet

                    InputSet for the Packmol software. This class defines several attributes related to.

                    @@ -5048,7 +5150,7 @@

                    Notes:

                    -classmethod from_directory(directory: str | Path)[source]
                    +classmethod from_directory(directory: str | Path)[source]

                    Construct an InputSet from a directory of one or more files.

                    Parameters:
                    @@ -5059,7 +5161,7 @@

                    Notes:
                    -run(path: str | Path, timeout=30)[source]
                    +run(path: str | Path, timeout=30)[source]

                    Run packmol and write out the packed structure.

                    Parameters:
                    @@ -5085,7 +5187,7 @@

                    Notes:

                    Module for interfacing with phonopy, see https://atztogo.github.io/phonopy/.

                    -eigvec_to_eigdispl(v, q, frac_coords, mass)[source]
                    +eigvec_to_eigdispl(v, q, frac_coords, mass)[source]

                    Converts a single eigenvector to an eigendisplacement in the primitive cell according to the formula:

                    exp(2*pi*i*(frac_coords \\dot q) / sqrt(mass) * v
@@ -5107,7 +5209,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_complete_ph_dos(partial_dos_path, phonopy_yaml_path)[source]
                    
+get_complete_ph_dos(partial_dos_path, phonopy_yaml_path)[source]
 
                    Creates a pymatgen CompletePhononDos from a partial_dos.dat and
 phonopy.yaml files.
 The second is produced when generating a Dos and is needed to extract
@@ -5124,7 +5226,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]
                    
+get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]
 
                    Generate a set of symmetrically inequivalent displaced structures for
 phonon calculations.
                    
 
                    
@@ -5147,7 +5249,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_gruneisen_ph_bs_symm_line(gruneisen_path, structure=None, structure_path=None, labels_dict=None, fit=False)[source]
                    
+get_gruneisen_ph_bs_symm_line(gruneisen_path, structure=None, structure_path=None, labels_dict=None, fit=False)[source]
 
                    Creates a pymatgen GruneisenPhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’ key is found the eigendisplacements will be
@@ -5176,7 +5278,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) → GruneisenParameter[source]
                    
+get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) → GruneisenParameter[source]
 
                    Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!).
 The order is structure > structure path > structure from gruneisen dict.
 Newer versions of phonopy include the structure in the yaml file,
@@ -5195,7 +5297,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_gs_ph_bs_symm_line_from_dict(gruneisen_dict, structure=None, structure_path=None, labels_dict=None, fit=False) → GruneisenPhononBandStructureSymmLine[source]
                    
+get_gs_ph_bs_symm_line_from_dict(gruneisen_dict, structure=None, structure_path=None, labels_dict=None, fit=False) → GruneisenPhononBandStructureSymmLine[source]
 
                    Creates a pymatgen GruneisenPhononBandStructure object from the dictionary
 extracted by the gruneisen.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -5227,7 +5329,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_ph_bs_symm_line(bands_path, has_nac=False, labels_dict=None)[source]
                    
+get_ph_bs_symm_line(bands_path, has_nac=False, labels_dict=None)[source]
 
                    Creates a pymatgen PhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’  key is found the eigendisplacements will be
@@ -5250,7 +5352,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None)[source]
                    
+get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None)[source]
 
                    Creates a pymatgen PhononBandStructure object from the dictionary
 extracted by the band.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -5275,7 +5377,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_ph_dos(total_dos_path)[source]
                    
+get_ph_dos(total_dos_path)[source]
 
                    Creates a pymatgen PhononDos from a total_dos.dat file.
                    
 
                    
 
                    Parameters:
                    
@@ -5286,7 +5388,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) → PhononBandStructure[source]
                    
+get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) → PhononBandStructure[source]
 
                    Get a uniform phonon band structure from phonopy force constants.
                    
 
                    
 
                    Parameters:
                    
@@ -5308,7 +5410,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) → PhononBandStructureSymmLine[source]
                    
+get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) → PhononBandStructureSymmLine[source]
 
                    Get a phonon band structure along a high symmetry path from phonopy force
 constants.
                    
 
                    
@@ -5332,7 +5434,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) → CompletePhononDos[source]
                    
+get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) → CompletePhononDos[source]
 
                    Get a projected phonon density of states from phonopy force constants.
                    
 
                    
 
                    Parameters:
                    
@@ -5355,7 +5457,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_phonopy_structure(pmg_structure: Structure) → PhonopyAtoms[source]
                    
+get_phonopy_structure(pmg_structure: Structure) → PhonopyAtoms[source]
 
                    Convert a pymatgen Structure object to a PhonopyAtoms object.
                    
 
                    
 
                    Parameters:
                    
@@ -5366,7 +5468,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_pmg_structure(phonopy_structure: PhonopyAtoms) → Structure[source]
                    
+get_pmg_structure(phonopy_structure: PhonopyAtoms) → Structure[source]
 
                    Convert a PhonopyAtoms object to pymatgen Structure object.
                    
 
                    
 
                    Parameters:
                    
@@ -5377,7 +5479,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_structure_from_dict(d)[source]
                    
+get_structure_from_dict(d)[source]
 
                    Extracts a structure from the dictionary extracted from the output
 files of phonopy like phonopy.yaml or band.yaml.
 Adds “phonopy_masses” in the site_properties of the structures.
@@ -5386,7 +5488,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_thermal_displacement_matrices(thermal_displacements_yaml='thermal_displacement_matrices.yaml', structure_path='POSCAR')[source]
                    
+get_thermal_displacement_matrices(thermal_displacements_yaml='thermal_displacement_matrices.yaml', structure_path='POSCAR')[source]
 
                    Function to read “thermal_displacement_matrices.yaml” from phonopy and return a list of
 ThermalDisplacementMatrices objects
 :param thermal_displacements_yaml: path to thermal_displacement_matrices.yaml
@@ -5400,7 +5502,7 @@ 
                    Notes:
 
                    Write Prismatic (http://prism-em.com) input files.
                    
 
                    
 
                    
-class Prismatic(structure: Structure, comment: str = 'Generated by pymatgen')[source]
                    
+class Prismatic(structure: Structure, comment: str = 'Generated by pymatgen')[source]
 
                    Bases: object
                    
 
                    Class to write Prismatic  (http://prism-em.com/) input files.
 This is designed for STEM image simulation.
                    
@@ -5413,12 +5515,19 @@ 
                    Notes:
 
                    
 
                    
 
                    
-
                    
-to_string() → str[source]
                    
+
                    
+to_str() → str[source]
                    
 
                    Returns: Prismatic XYZ file. This is similar to XYZ format
 but has specific requirements for extra fields, headers, etc.
                    
 
                    
 
+
                    
+
                    
+to_string(*args, **kwargs)[source]
                    
+
                    to_string is deprecated!
+Use to_str instead
                    
+
                    
+
 
                    
 
 
@@ -5427,7 +5536,7 @@ 
                    Notes:
 
                    This module implements input and output processing from PWSCF.
                    
 
                    
 
                    
-class PWInput(structure, pseudo=None, control=None, system=None, electrons=None, ions=None, cell=None, kpoints_mode='automatic', kpoints_grid=(1, 1, 1), kpoints_shift=(0, 0, 0))[source]
                    
+class PWInput(structure, pseudo=None, control=None, system=None, electrons=None, ions=None, cell=None, kpoints_mode='automatic', kpoints_grid=(1, 1, 1), kpoints_shift=(0, 0, 0))[source]
 
                    Bases: object
                    
 
                    Base input file class. Right now, only supports no symmetry and is
 very basic.
                    
@@ -5459,7 +5568,7 @@ 
                    Notes:
 
                    
 
                    
 
                    
-as_dict()[source]
                    
+as_dict()[source]
 
                    Create a dictionary representation of a PWInput object.
                    
 
                    
 
                    Returns:
                    
@@ -5470,7 +5579,7 @@ 
                    Notes:
 
 
                    
 
                    
-classmethod from_dict(pwinput_dict)[source]
                    
+classmethod from_dict(pwinput_dict)[source]
 
                    Load a PWInput object from a dictionary.
                    
 
                    
 
                    Parameters:
                    
@@ -5484,7 +5593,7 @@ 
                    Notes:
 
 
                    
 
                    
-static from_file(filename)[source]
                    
+static from_file(filename)[source]
 
                    Reads an PWInput object from a file.
                    
 
                    
 
                    Parameters:
                    
@@ -5497,8 +5606,8 @@ 
                    Notes:
 
                    
 
 
                    
-
                    
-static from_string(string)[source]
                    
+
                    
+static from_str(string)[source]
                    
 
                    Reads an PWInput object from a string.
                    
 
                    
 
                    Parameters:
                    
@@ -5510,9 +5619,16 @@ 
                    Notes:
 
                    
 
                    
 
+
                    
+
                    
+from_string(*args, **kwargs)[source]
                    
+
                    from_string is deprecated!
+Use from_str instead
                    
+
                    
+
 
                    
 
                    
-static proc_val(key, val)[source]
                    
+static proc_val(key, val)[source]
 
                    Static helper method to convert PWINPUT parameters to proper type, e.g.,
 integers, floats, etc.
                    
 
                    
@@ -5527,7 +5643,7 @@ 
                    Notes:
 
 
                    
 
                    
-write_file(filename)[source]
                    
+write_file(filename)[source]
 
                    Write the PWSCF input file.
                    
 
                    
 
                    Parameters:
                    
@@ -5540,14 +5656,14 @@ 
                    Notes:
 
 
                    
 
                    
-exception PWInputError[source]
                    
+exception PWInputError[source]
 
                    Bases: BaseException
                    
 
                    Error for PWInput.
                    
 
                    
 
 
                    
 
                    
-class PWOutput(filename)[source]
                    
+class PWOutput(filename)[source]
 
                    Bases: object
                    
 
                    Parser for PWSCF output file.
                    
 
                    
@@ -5557,7 +5673,7 @@ 
                    Notes:
 
                    
 
                    
 
                    
-property final_energy[source]
                    
+property final_energy[source]
 
                    Final energy.
                    
 
                    
 
                    Type:
                    
@@ -5568,7 +5684,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_celldm(idx: int)[source]
                    
+get_celldm(idx: int)[source]
 
                    
 
                    Parameters:
                    
 
                    idx (int) – index.
                    
@@ -5581,7 +5697,7 @@ 
                    Notes:
 
 
                    
 
                    
-property lattice_type[source]
                    
+property lattice_type[source]
 
                    Lattice type.
                    
 
                    
 
                    Type:
                    
@@ -5592,12 +5708,12 @@ 
                    Notes:
 
 
                    
 
                    
-patterns = {'celldm1': 'celldm\\(1\\)=\\s+([\\d\\.]+)\\s', 'celldm2': 'celldm\\(2\\)=\\s+([\\d\\.]+)\\s', 'celldm3': 'celldm\\(3\\)=\\s+([\\d\\.]+)\\s', 'celldm4': 'celldm\\(4\\)=\\s+([\\d\\.]+)\\s', 'celldm5': 'celldm\\(5\\)=\\s+([\\d\\.]+)\\s', 'celldm6': 'celldm\\(6\\)=\\s+([\\d\\.]+)\\s', 'ecut': 'kinetic\\-energy cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry', 'energies': 'total energy\\s+=\\s+([\\d\\.\\-]+)\\sRy', 'lattice_type': 'bravais\\-lattice index\\s+=\\s+(\\d+)', 'nkpts': 'number of k points=\\s+([\\d]+)'}[source]
                    
+patterns = {'celldm1': 'celldm\\(1\\)=\\s+([\\d\\.]+)\\s', 'celldm2': 'celldm\\(2\\)=\\s+([\\d\\.]+)\\s', 'celldm3': 'celldm\\(3\\)=\\s+([\\d\\.]+)\\s', 'celldm4': 'celldm\\(4\\)=\\s+([\\d\\.]+)\\s', 'celldm5': 'celldm\\(5\\)=\\s+([\\d\\.]+)\\s', 'celldm6': 'celldm\\(6\\)=\\s+([\\d\\.]+)\\s', 'ecut': 'kinetic\\-energy cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry', 'energies': 'total energy\\s+=\\s+([\\d\\.\\-]+)\\sRy', 'lattice_type': 'bravais\\-lattice index\\s+=\\s+(\\d+)', 'nkpts': 'number of k points=\\s+([\\d]+)'}[source]
 
                    
 
 
                    
 
                    
-read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
                    
+read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
 
                    General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.
                    
 
                    
@@ -5639,7 +5755,7 @@ 
                    Notes:
 REM entries.
                    
 
                    
 
                    
-class AirssProvider(res: Res, parse_rems: Literal['gentle', 'strict'] = 'gentle')[source]
                    
+class AirssProvider(res: Res, parse_rems: Literal['gentle', 'strict'] = 'gentle')[source]
 
                    Bases: ResProvider
                    
 
                    Provides access to the res file as does ResProvider. This class additionally provides
 access to fields in the TITL entry and various other fields found in the REM entries
@@ -5659,7 +5775,7 @@ 
                    Notes:
 
                    The from_str() and from_file() methods should be used instead of constructing this directly.
                    
 
                    
 
                    
-property appearances: int[source]
                    
+property appearances: int[source]
 
                    This is sometimes the number of times a structure was found in an AIRSS search.
 Using the cryan tool that comes with AIRSS may be a better approach than relying
 on this property.
                    
@@ -5667,37 +5783,37 @@ 
                    Notes:
 
 
                    
 
                    
-as_dict(verbose: bool = True) → dict[str, Any][source]
                    
+as_dict(verbose: bool = True) → dict[str, Any][source]
 
                    Get dict with title fields, structure and rems of this AirssProvider.
                    
 
                    
 
 
                    
 
                    
-property energy: float[source]
                    
+property energy: float[source]
 
                    Energy of the structure. With CASTEP, this is usually the enthalpy and is in eV.
                    
 
                    
 
 
                    
 
                    
-property entry: ComputedStructureEntry[source]
                    
+property entry: ComputedStructureEntry[source]
 
                    Get this res file as a ComputedStructureEntry.
                    
 
                    
 
 
                    
 
                    
-classmethod from_file(filename: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → AirssProvider[source]
                    
+classmethod from_file(filename: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → AirssProvider[source]
 
                    Construct a Provider from a file.
                    
 
                    
 
 
                    
 
                    
-classmethod from_str(string: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → AirssProvider[source]
                    
+classmethod from_str(string: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → AirssProvider[source]
 
                    Construct a Provider from a string.
                    
 
                    
 
 
                    
 
                    
-get_airss_version() → tuple[str, date] | None[source]
                    
+get_airss_version() → tuple[str, date] | None[source]
 
                    Retrieves the version of AIRSS that was used along with the build date (not compile date).
                    
 
                    
 
                    Returns:
                    
@@ -5708,7 +5824,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_castep_version() → str | None[source]
                    
+get_castep_version() → str | None[source]
 
                    Retrieves the version of CASTEP that the res file was computed with from the REM entries.
                    
 
                    
 
                    Returns:
                    
@@ -5719,7 +5835,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_cut_grid_gmax_fsbc() → tuple[float, float, float, str] | None[source]
                    
+get_cut_grid_gmax_fsbc() → tuple[float, float, float, str] | None[source]
 
                    Retrieves the cut-off energy, grid scale, Gmax, and finite basis set correction setting
 from the REM entries.
                    
 
                    
@@ -5731,7 +5847,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_func_rel_disp() → tuple[str, str, str] | None[source]
                    
+get_func_rel_disp() → tuple[str, str, str] | None[source]
 
                    Retrieves the functional, relativity scheme, and dispersion correction from the REM entries.
                    
 
                    
 
                    Returns:
                    
@@ -5742,7 +5858,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_mpgrid_offset_nkpts_spacing() → tuple[tuple[int, int, int], tuple[float, float, float], int, float] | None[source]
                    
+get_mpgrid_offset_nkpts_spacing() → tuple[tuple[int, int, int], tuple[float, float, float], int, float] | None[source]
 
                    Retrieves the MP grid, the grid offsets, number of kpoints, and maximum kpoint spacing.
                    
 
                    
 
                    Returns:
                    
@@ -5753,7 +5869,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_pspots() → dict[str, str][source]
                    
+get_pspots() → dict[str, str][source]
 
                    Retrieves the OTFG pseudopotential string that can be used to generate the
 pseudopotentials used in the calculation.
                    
 
                    
@@ -5765,7 +5881,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_run_start_info() → tuple[date, str] | None[source]
                    
+get_run_start_info() → tuple[date, str] | None[source]
 
                    Retrieves the run start date and the path it was started in from the REM entries.
                    
 
                    
 
                    Returns:
                    
@@ -5776,38 +5892,38 @@ 
                    Notes:
 
 
                    
 
                    
-property integrated_absolute_spin_density: float[source]
                    
+property integrated_absolute_spin_density: float[source]
 
                    Corresponds to the last Integrated |Spin Density| in the CASTEP file.
                    
 
                    
 
 
                    
 
                    
-property integrated_spin_density: float[source]
                    
+property integrated_spin_density: float[source]
 
                    Corresponds to the last Integrated Spin Density in the CASTEP file.
                    
 
                    
 
 
                    
 
                    
-property pressure: float[source]
                    
+property pressure: float[source]
 
                    Pressure for the run. This is in GPa if CASTEP was used.
                    
 
                    
 
 
                    
 
                    
-property seed: str[source]
                    
+property seed: str[source]
 
                    The seed name, typically also the name of the res file.
                    
 
                    
 
 
                    
 
                    
-property spacegroup_label: str[source]
                    
+property spacegroup_label: str[source]
 
                    The Hermann-Mauguin notation of the spacegroup with ascii characters.
 So no. 225 would be Fm-3m, and no. 194 would be P6_3/mmc.
                    
 
                    
 
 
                    
 
                    
-property volume: float[source]
                    
+property volume: float[source]
 
                    Volume of the structure. This is in cubic Angstroms if CASTEP was used.
                    
 
                    
 
@@ -5815,7 +5931,7 @@ 
                    Notes:
 
 
                    
 
                    
-exception ResError[source]
                    
+exception ResError[source]
 
                    Bases: ValueError
                    
 
                    This exception indicates a problem was encountered while trying to retrieve a value or
 perform an action that a provider for the res file does not support.
                    
@@ -5823,7 +5939,7 @@ 
                    Notes:
 
 
                    
 
                    
-class ResIO[source]
                    
+class ResIO[source]
 
                    Bases: object
                    
 
                    Class providing convenience methods for converting a Structure or ComputedStructureEntry
 to/from a string or file in the res format as used by AIRSS.
                    
@@ -5836,49 +5952,49 @@ 
                    Notes:
 a Structure. Attempting to get an Entry will raise a ResError.
                    
 
                    
 
                    
-classmethod entry_from_file(filename: str) → ComputedStructureEntry[source]
                    
+classmethod entry_from_file(filename: str) → ComputedStructureEntry[source]
 
                    Produce a pymatgen ComputedStructureEntry from a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod entry_from_str(string: str) → ComputedStructureEntry[source]
                    
+classmethod entry_from_str(string: str) → ComputedStructureEntry[source]
 
                    Produce a pymatgen ComputedStructureEntry from contents of a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod entry_to_file(entry: ComputedStructureEntry, filename: str) → None[source]
                    
+classmethod entry_to_file(entry: ComputedStructureEntry, filename: str) → None[source]
 
                    Write a pymatgen ComputedStructureEntry to a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod entry_to_str(entry: ComputedStructureEntry) → str[source]
                    
+classmethod entry_to_str(entry: ComputedStructureEntry) → str[source]
 
                    Produce the contents of a res file from a pymatgen ComputedStructureEntry.
                    
 
                    
 
 
                    
 
                    
-classmethod structure_from_file(filename: str) → Structure[source]
                    
+classmethod structure_from_file(filename: str) → Structure[source]
 
                    Produces a pymatgen Structure from a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod structure_from_str(string: str) → Structure[source]
                    
+classmethod structure_from_str(string: str) → Structure[source]
 
                    Produces a pymatgen Structure from contents of a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod structure_to_file(structure: Structure, filename: str) → None[source]
                    
+classmethod structure_to_file(structure: Structure, filename: str) → None[source]
 
                    Write a pymatgen Structure to a res file.
                    
 
                    
 
 
                    
 
                    
-classmethod structure_to_str(structure: Structure) → str[source]
                    
+classmethod structure_to_str(structure: Structure) → str[source]
 
                    Produce the contents of a res file from a pymatgen Structure.
                    
 
                    
 
@@ -5886,50 +6002,50 @@ 
                    Notes:
 
 
                    
 
                    
-exception ResParseError[source]
                    
+exception ResParseError[source]
 
                    Bases: ParseError
                    
 
                    This exception indicates a problem was encountered during parsing due to unexpected formatting.
                    
 
                    
 
 
                    
 
                    
-class ResProvider(res: Res)[source]
                    
+class ResProvider(res: Res)[source]
 
                    Bases: MSONable
                    
 
                    Provides access to elements of the res file in the form of familiar pymatgen objects.
                    
 
                    The from_str() and from_file() methods should be used instead of constructing this directly.
                    
 
                    
 
                    
-classmethod from_file(filename: str) → ResProvider[source]
                    
+classmethod from_file(filename: str) → ResProvider[source]
 
                    Construct a Provider from a file.
                    
 
                    
 
 
                    
 
                    
-classmethod from_str(string: str) → ResProvider[source]
                    
+classmethod from_str(string: str) → ResProvider[source]
 
                    Construct a Provider from a string.
                    
 
                    
 
 
                    
 
                    
-property lattice: Lattice[source]
                    
+property lattice: Lattice[source]
 
                    Construct a Lattice from the res file.
                    
 
                    
 
 
                    
 
                    
-property rems: list[str][source]
                    
+property rems: list[str][source]
 
                    The full list of REM entries contained within the res file.
                    
 
                    
 
 
                    
 
                    
-property sites: list[pymatgen.core.sites.PeriodicSite][source]
                    
+property sites: list[pymatgen.core.sites.PeriodicSite][source]
 
                    Construct a list of PeriodicSites from the res file.
                    
 
                    
 
 
                    
 
                    
-property structure: Structure[source]
                    
+property structure: Structure[source]
 
                    Construct a Structure from the res file.
                    
 
                    
 
@@ -5937,19 +6053,19 @@ 
                    Notes:
 
 
                    
 
                    
-class ResWriter(entry: Structure | ComputedStructureEntry)[source]
                    
+class ResWriter(entry: Structure | ComputedStructureEntry)[source]
 
                    Bases: object
                    
 
                    This class provides a means to write a Structure or ComputedStructureEntry to a res file.
                    
 
                    This class can be constructed from either a pymatgen Structure or ComputedStructureEntry object.
                    
 
                    
 
                    
-property string: str[source]
                    
+property string: str[source]
 
                    The contents of the res file.
                    
 
                    
 
 
                    
 
                    
-write(filename: str) → None[source]
                    
+write(filename: str) → None[source]
 
                    Write the res data to a file.
                    
 
                    
 
@@ -5961,7 +6077,7 @@ 
                    Notes:
 
                    This module implements reading and writing of ShengBTE CONTROL files.
                    
 
                    
 
                    
-class Control(ngrid: list[int] | None = None, temperature: float | dict[str, float] = 300, **kwargs)[source]
                    
+class Control(ngrid: list[int] | None = None, temperature: float | dict[str, float] = 300, **kwargs)[source]
 
                    Bases: MSONable, dict
                    
 
                    Class for reading, updating, and writing ShengBTE CONTROL files.
 See  https://bitbucket.org/sousaw/shengbte/src/master/ for more
@@ -6000,33 +6116,33 @@ 
                    Notes:
 
                    
 
                    
 
                    
-allocations_keys = ('nelements', 'natoms', 'ngrid', 'norientations')[source]
                    
+allocations_keys = ('nelements', 'natoms', 'ngrid', 'norientations')[source]
 
                    
 
 
                    
 
                    
-as_dict()[source]
                    
+as_dict()[source]
 
                    Returns: MSONable dict.
                    
 
                    
 
 
                    
 
                    
-crystal_keys = ('lfactor', 'lattvec', 'types', 'elements', 'positions', 'masses', 'gfactors', 'epsilon', 'born', 'scell', 'orientations')[source]
                    
+crystal_keys = ('lfactor', 'lattvec', 'types', 'elements', 'positions', 'masses', 'gfactors', 'epsilon', 'born', 'scell', 'orientations')[source]
 
                    
 
 
                    
 
                    
-data_keys = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                    
+data_keys = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
 
                    
 
 
                    
 
                    
-flags_keys = ('nonanalytic', 'convergence', 'isotopes', 'autoisotopes', 'nanowires', 'onlyharmonic', 'espresso')[source]
                    
+flags_keys = ('nonanalytic', 'convergence', 'isotopes', 'autoisotopes', 'nanowires', 'onlyharmonic', 'espresso')[source]
 
                    
 
 
                    
 
                    
-classmethod from_dict(control_dict: dict)[source]
                    
+classmethod from_dict(control_dict: dict)[source]
 
                    Write a CONTROL file from a Python dictionary. Description and default
 parameters can be found at
 https://bitbucket.org/sousaw/shengbte/src/master/.
@@ -6041,7 +6157,7 @@ 
                    Notes:
 
 
                    
 
                    
-classmethod from_file(filepath: str)[source]
                    
+classmethod from_file(filepath: str)[source]
 
                    Read a CONTROL namelist file and output a ‘Control’ object.
                    
 
                    
 
                    Parameters:
                    
@@ -6055,7 +6171,7 @@ 
                    Notes:
 
 
                    
 
                    
-classmethod from_structure(structure: Structure, reciprocal_density: int | None = 50000, **kwargs)[source]
                    
+classmethod from_structure(structure: Structure, reciprocal_density: int | None = 50000, **kwargs)[source]
 
                    Get a ShengBTE control object from a structure.
                    
 
                    
 
                    Parameters:
                    
@@ -6075,7 +6191,7 @@ 
                    Notes:
 
 
                    
 
                    
-get_structure() → Structure[source]
                    
+get_structure() → Structure[source]
 
                    Get a pymatgen Structure from a ShengBTE control object.
                    
 
                    The control object must have the “lattvec”, “types”, “elements”, and
 “positions” settings otherwise an error will be thrown.
                    
@@ -6088,17 +6204,17 @@ 
                    Notes:
 
 
                    
 
                    
-params_keys = ('t', 't_min', 't_max', 't_step', 'omega_max', 'scalebroad', 'rmin', 'rmax', 'dr', 'maxiter', 'nticks', 'eps')[source]
                    
+params_keys = ('t', 't_min', 't_max', 't_step', 'omega_max', 'scalebroad', 'rmin', 'rmax', 'dr', 'maxiter', 'nticks', 'eps')[source]
 
                    
 
 
                    
 
                    
-required_params = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                    
+required_params = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
 
                    
 
 
                    
 
                    
-to_file(filename: str = 'CONTROL')[source]
                    
+to_file(filename: str = 'CONTROL')[source]
 
                    Writes ShengBTE CONTROL file from ‘Control’ object.
                    
 
                    
 
                    Parameters:
                    
@@ -6116,7 +6232,7 @@ 
                    Notes:
 used to facilitate writing large numbers of input files based on a template.
                    
 
                    
 
                    
-class TemplateInputGen[source]
                    
+class TemplateInputGen[source]
 
                    Bases: InputGenerator
                    
 
                    Concrete implementation of InputGenerator that is based on a single template input
 file with variables.
                    
@@ -6125,7 +6241,7 @@ 
                    Notes:
 classes.
                    
 
                    
 
                    
-get_input_set(template: str | Path, variables: dict | None = None, filename: str = 'input.txt')[source]
                    
+get_input_set(template: str | Path, variables: dict | None = None, filename: str = 'input.txt')[source]
 
                    
 
                    Parameters:
                    
 
                      
@@ -6149,18 +6265,18 @@ 
                      Notes:
 
                      Modules for working with wannier90 input and output.
                      
 
                      
 
                      
-class Unk(ik: int, data: ndarray)[source]
                      
+class Unk(ik: int, data: ndarray)[source]
 
                      Bases: object
                      
 
                      Object representing the data in a UNK file.
                      
 
                      
 
                      
-ik[source]
                      
+ik[source]
 
                      int index of kpoint for this file
                      
 
                      
 
 
                      
 
                      
-data[source]
                      
+data[source]
 
                      numpy.ndarray that contains the wavefunction data for in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and
 (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.
                      
@@ -6168,19 +6284,19 @@ 
                      Notes:
 
 
                      
 
                      
-is_noncollinear[source]
                      
+is_noncollinear[source]
 
                      bool that specifies if data is from a noncollinear calculation
                      
 
                      
 
 
                      
 
                      
-nbnd[source]
                      
+nbnd[source]
 
                      int number of bands in data
                      
 
                      
 
 
                      
 
                      
-ng[source]
                      
+ng[source]
 
                      sequence of three integers that correspond to the grid size of the
 given data. The definition is ng = (ngx, ngy, ngz).
                      
 
                      
@@ -6197,7 +6313,7 @@ 
                      Notes:
 
                      
 
                      
 
                      
-property data: ndarray[source]
                      
+property data: ndarray[source]
 
                      contains the wavefunction data for in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and
 (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.
                      
@@ -6210,7 +6326,7 @@ 
                      Notes:
 
 
                      
 
                      
-static from_file(filename: str) → object[source]
                      
+static from_file(filename: str) → object[source]
 
                      Reads the UNK data from file.
                      
 
                      
 
                      Parameters:
                      
@@ -6224,27 +6340,27 @@ 
                      Notes:
 
 
                      
 
                      
-ik: int[source]
                      
+ik: int[source]
 
                      
 
 
                      
 
                      
-is_noncollinear: bool[source]
                      
+is_noncollinear: bool[source]
 
                      
 
 
                      
 
                      
-nbnd: int[source]
                      
+nbnd: int[source]
 
                      
 
 
                      
 
                      
-ng: Sequence[int][source]
                      
+ng: Sequence[int][source]
 
                      
 
 
                      
 
                      
-write_file(filename: str) → None[source]
                      
+write_file(filename: str) → None[source]
 
                      Write the UNK file.
                      
 
                      
 
                      Parameters:
                      
@@ -6263,7 +6379,7 @@ 
                      Notes:
 
                      Support for reading XCrysDen files.
                      
 
                      
 
                      
-class XSF(structure: Structure)[source]
                      
+class XSF(structure: Structure)[source]
 
                      Bases: object
                      
 
                      Class for parsing XCrysden files.
                      
 
                      
@@ -6272,8 +6388,8 @@ 
                      Notes:
 
                      
 
                      
 
                      
-
                      
-classmethod from_string(input_string, cls_=None)[source]
                      
+
                      
+classmethod from_str(input_string, cls_=None)[source]
                      
 
                      Initialize a Structure object from a string with data in XSF format.
                      
 
                      
 
                      Parameters:
                      
@@ -6287,8 +6403,15 @@ 
                      Notes:
 
                      
 
 
                      
-
                      
-to_string(atom_symbol=True)[source]
                      
+
                      
+from_string(*args, **kwargs)[source]
                      
+
                      from_string is deprecated!
+Use from_str instead
                      
+
                      
+
+
                      
+
                      
+to_str(atom_symbol=True)[source]
                      
 
                      Returns a string with the structure in XSF format
 See http://www.xcrysden.org/doc/XSF.html.
                      
 
                      
@@ -6298,6 +6421,13 @@ 
                      Notes:
 
                      
 
                      
 
+
                      
+
                      
+to_string(*args, **kwargs)[source]
                      
+
                      to_string is deprecated!
+Use to_str instead
                      
+
                      
+
 
                      
 
 
@@ -6311,7 +6441,7 @@ 
                      Notes:
 that employed core-shell models.
                      
 
                      
 
                      
-class Xr(structure: Structure)[source]
                      
+class Xr(structure: Structure)[source]
 
                      Bases: object
                      
 
                      Basic object for working with xr files.
                      
 
                      
@@ -6322,7 +6452,7 @@ 
                      Notes:
 
                      
 
                      
 
                      
-static from_file(filename, use_cores=True, thresh=0.0001)[source]
                      
+static from_file(filename, use_cores=True, thresh=0.0001)[source]
 
                      Reads an xr-formatted file to create an Xr object.
                      
 
                      
 
                      Parameters:
                      
@@ -6350,8 +6480,8 @@ 
                      Notes:
 
                      
 
 
                      
-
                      
-static from_string(string, use_cores=True, thresh=0.0001)[source]
                      
+
                      
+static from_str(string, use_cores=True, thresh=0.0001)[source]
                      
 
                      Creates an Xr object from a string representation.
                      
 
                      
 
                      Parameters:
                      
@@ -6378,9 +6508,16 @@ 
                      Notes:
 
                      
 
                      
 
+
                      
+
                      
+from_string(*args, **kwargs)[source]
                      
+
                      from_string is deprecated!
+Use from_str instead
                      
+
                      
+
 
                      
 
                      
-write_file(filename)[source]
                      
+write_file(filename)[source]
 
                      Write out an xr file.
                      
 
                      
 
                      Parameters:
                      
@@ -6397,7 +6534,7 @@ 
                      Notes:
 
                      Module implementing an XYZ file object class.
                      
 
                      
 
                      
-class XYZ(mol: Molecule, coord_precision: int = 6)[source]
                      
+class XYZ(mol: Molecule, coord_precision: int = 6)[source]
 
                      Bases: object
                      
 
                      Basic class for importing and exporting Molecules or Structures in XYZ
 format.
                      
@@ -6418,13 +6555,13 @@ 
                      Notes:
 
                      
 
                      
 
                      
-property all_molecules[source]
                      
+property all_molecules[source]
 
                      Returns all the frames of molecule associated with this XYZ.
                      
 
                      
 
 
                      
 
                      
-as_dataframe()[source]
                      
+as_dataframe()[source]
 
                      Generates a coordinates data frame with columns: atom, x, y, and z
 In case of multiple frame XYZ, returns the last frame.
                      
 
                      
@@ -6436,7 +6573,7 @@ 
                      Notes:
 
 
                      
 
                      
-static from_file(filename)[source]
                      
+static from_file(filename)[source]
 
                      Creates XYZ object from a file.
                      
 
                      
 
                      Parameters:
                      
@@ -6449,8 +6586,8 @@ 
                      Notes:
 
                      
 
 
                      
-
                      
-static from_string(contents)[source]
                      
+
                      
+static from_str(contents)[source]
                      
 
                      Creates XYZ object from a string.
                      
 
                      
 
                      Parameters:
                      
@@ -6462,16 +6599,23 @@ 
                      Notes:
 
                      
 
                      
 
+
                      
+
                      
+from_string(*args, **kwargs)[source]
                      
+
                      from_string is deprecated!
+Use from_str instead
                      
+
                      
+
 
                      
 
                      
-property molecule: Molecule[source]
                      
+property molecule: Molecule[source]
 
                      Returns molecule associated with this XYZ. In case multiple frame
 XYZ, returns the last frame.
                      
 
                      
 
 
                      
 
                      
-write_file(filename: str) → None[source]
                      
+write_file(filename: str) → None[source]
 
                      Writes XYZ to file.
                      
 
                      
 
                      Parameters:
                      
@@ -6511,7 +6655,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-class ZeoCssr(structure: Structure)[source]
                      
+class ZeoCssr(structure: Structure)[source]
 
                      Bases: Cssr
                      
 
                      ZeoCssr adds extra fields to CSSR sites to conform with Zeo++
 input CSSR format. The coordinate system is rotated from xyz to zyx.
@@ -6524,7 +6668,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-static from_file(filename)[source]
                      
+static from_file(filename)[source]
 
                      Reads a CSSR file to a ZeoCssr object.
                      
 
                      
 
                      Parameters:
                      
@@ -6537,8 +6681,8 @@ 
                      Zeo++ Post-Installation Checking:
-
                      
-static from_string(string)[source]
                      
+
                      
+static from_str(string)[source]
                      
 
                      Reads a string representation to a ZeoCssr object.
                      
 
                      
 
                      Parameters:
                      
@@ -6550,11 +6694,18 @@ 
                      Zeo++ Post-Installation Checking:
+
                      
+from_string(*args, **kwargs)[source]
                      
+
                      from_string is deprecated!
+Use from_str instead
                      
+
                      
+
 
                      
 
 
                      
 
                      
-class ZeoVoronoiXYZ(mol)[source]
                      
+class ZeoVoronoiXYZ(mol)[source]
 
                      Bases: XYZ
                      
 
                      Class to read Voronoi Nodes from XYZ file written by Zeo++.
 The sites have an additional column representing the voronoi node radius.
@@ -6566,7 +6717,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-static from_file(filename)[source]
                      
+static from_file(filename)[source]
 
                      Creates XYZ object from a file.
                      
 
                      
 
                      Parameters:
                      
@@ -6579,8 +6730,8 @@ 
                      Zeo++ Post-Installation Checking:
-
                      
-static from_string(contents)[source]
                      
+
                      
+static from_str(contents)[source]
                      
 
                      Creates Zeo++ Voronoi XYZ object from a string.
 from_string method of XYZ class is being redefined.
                      
 
                      
@@ -6597,7 +6748,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]
                      
+get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]
 
                      Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.
                      
 
                      
@@ -6623,7 +6774,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-get_high_accuracy_voronoi_nodes(structure, rad_dict, probe_rad=0.1)[source]
                      
+get_high_accuracy_voronoi_nodes(structure, rad_dict, probe_rad=0.1)[source]
 
                      Analyze the void space in the input structure using high accuracy
 voronoi decomposition.
 Calls Zeo++ for Voronoi decomposition.
                      
@@ -6650,7 +6801,7 @@ 
                      Zeo++ Post-Installation Checking:
 
                      
-get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]
                      
+get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]
 
                      Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.
                      
 
                      
diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html
index 44cf36cbfc5..8f2f8716352 100644
--- a/docs/pymatgen.io.lammps.html
+++ b/docs/pymatgen.io.lammps.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.io.lammps package — pymatgen 2023.7.14 documentation
+  pymatgen.io.lammps package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                      
-                2023.7.14
+                2023.7.17
               
                      
 
                      
   
@@ -139,7 +139,7 @@ 
                      Submodules
 
                      
-class CombinedData(list_of_molecules, list_of_names, list_of_numbers, coordinates, atom_style='full')[source]
                      
+class CombinedData(list_of_molecules, list_of_names, list_of_numbers, coordinates, atom_style='full')[source]
 
                      Bases: LammpsData
                      
 
                      Object for a collective set of data for a series of LAMMPS data file.
 velocities not yet implemented.
                      
@@ -160,7 +160,7 @@ 
                      Submodules
 
                      
-as_lammpsdata()[source]
                      
+as_lammpsdata()[source]
 
                      Convert a CombinedData object to a LammpsData object. attributes are deepcopied.
                      
 
                      box (LammpsBox): Simulation box.
 force_field (dict): Data for force field sections. Optional
                      
@@ -178,7 +178,7 @@ 
                      Submodules
 
                      
-disassemble(atom_labels=None, guess_element=True, ff_label='ff_map')[source]
                      
+disassemble(atom_labels=None, guess_element=True, ff_label='ff_map')[source]
 
                      Breaks down each LammpsData in CombinedData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:
@@ -221,13 +221,13 @@ 
                      Submodules
 
                      
-classmethod from_ff_and_topologies()[source]
                      
+classmethod from_ff_and_topologies()[source]
 
                      Unsupported constructor for CombinedData objects.
                      
 
                      
 
 
                      
 
                      
-classmethod from_files(coordinate_file, list_of_numbers, *filenames)[source]
                      
+classmethod from_files(coordinate_file, list_of_numbers, *filenames)[source]
 
                      Constructor that parse a series of data file.
                      
 
                      
 
                      Parameters:
                      
@@ -243,7 +243,7 @@ 
                      Submodules
 
                      
-classmethod from_lammpsdata(mols, names, list_of_numbers, coordinates, atom_style=None)[source]
                      
+classmethod from_lammpsdata(mols, names, list_of_numbers, coordinates, atom_style=None)[source]
 
                      Constructor that can infer atom_style.
 The input LammpsData objects are used non-destructively.
                      
 
                      
@@ -263,13 +263,13 @@ 
                      Submodules
 
                      
-classmethod from_structure()[source]
                      
+classmethod from_structure()[source]
 
                      Unsupported constructor for CombinedData objects.
                      
 
                      
 
 
                      
 
                      
-get_string(distance=6, velocity=8, charge=4, hybrid=True)[source]
                      
+get_string(distance=6, velocity=8, charge=4, hybrid=True)[source]
 
                      Returns the string representation of CombinedData, essentially
 the string to be written to a file. Combination info is included
 as a comment. For single molecule ID data, the info format is:
                      
@@ -305,7 +305,7 @@ 
                      Submodules
 
                      
-classmethod parse_xyz(filename)[source]
                      
+classmethod parse_xyz(filename)[source]
 
                      Load xyz file generated from packmol (for those who find it hard to install openbabel).
                      
 
                      
 
                      Returns:
                      
@@ -316,7 +316,7 @@ 
                      Submodules
 
                      
-property structure[source]
                      
+property structure[source]
 
                      Exports a periodic structure object representing the simulation
 box.
                      
 
                      
@@ -330,12 +330,12 @@ 
                      Submodules
 
                      
-class ForceField(mass_info, nonbond_coeffs=None, topo_coeffs=None)[source]
                      
+class ForceField(mass_info, nonbond_coeffs=None, topo_coeffs=None)[source]
 
                      Bases: MSONable
                      
 
                      Class carrying most data in Masses and force field sections.
                      
 
                      
 
                      
-masses[source]
                      
+masses[source]
 
                      DataFrame for Masses section.
                      
 
                      
 
                      Type:
                      
@@ -346,7 +346,7 @@ 
                      Submodules
 
                      
-force_field[source]
                      
+force_field[source]
 
                      Force field section keywords (keys) and
 data (values) as DataFrames.
                      
 
                      
@@ -358,7 +358,7 @@ 
                      Submodules
 
                      
-maps[source]
                      
+maps[source]
 
                      Dict for labeling atoms and topologies.
                      
 
                      
 
                      Type:
                      
@@ -425,7 +425,7 @@ 
                      Submodules
 
                      
-classmethod from_dict(d)[source]
                      
+classmethod from_dict(d)[source]
 
                      Constructor that reads in a dictionary.
                      
 
                      
 
                      Parameters:
                      
@@ -436,7 +436,7 @@ 
                      Submodules
 
                      
-classmethod from_file(filename)[source]
                      
+classmethod from_file(filename)[source]
 
                      Constructor that reads in a file in YAML format.
                      
 
                      
 
                      Parameters:
                      
@@ -447,7 +447,7 @@ 
                      Submodules
 
                      
-to_file(filename)[source]
                      
+to_file(filename)[source]
 
                      Saves object to a file in YAML format.
                      
 
                      
 
                      Parameters:
                      
@@ -460,7 +460,7 @@ 
                      Submodules
 
                      
-class LammpsBox(bounds, tilt=None)[source]
                      
+class LammpsBox(bounds, tilt=None)[source]
 
                      Bases: MSONable
                      
 
                      Object for representing a simulation box in LAMMPS settings.
                      
 
                      
@@ -476,7 +476,7 @@ 
                      Submodules
 
                      
-get_box_shift(i)[source]
                      
+get_box_shift(i)[source]
 
                      Calculates the coordinate shift due to PBC.
                      
 
                      
 
                      Parameters:
                      
@@ -493,7 +493,7 @@ 
                      Submodules
 
                      
-get_string(significant_figures=6)[source]
                      
+get_string(significant_figures=6)[source]
 
                      Returns the string representation of simulation box in LAMMPS
 data file format.
                      
 
                      
@@ -509,7 +509,7 @@ 
                      Submodules
 
                      
-to_lattice()[source]
                      
+to_lattice()[source]
 
                      Converts the simulation box to a more powerful Lattice backend.
 Note that Lattice is always periodic in 3D space while a
 simulation box is not necessarily periodic in all dimensions.
                      
@@ -522,7 +522,7 @@ 
                      Submodules
 
                      
-property volume[source]
                      
+property volume[source]
 
                      Volume of simulation box.
                      
 
                      
 
@@ -530,7 +530,7 @@ 
                      Submodules
 
                      
-class LammpsData(box, masses, atoms, velocities=None, force_field=None, topology=None, atom_style='full')[source]
                      
+class LammpsData(box, masses, atoms, velocities=None, force_field=None, topology=None, atom_style='full')[source]
 
                      Bases: MSONable
                      
 
                      Object for representing the data in a LAMMPS data file.
                      
 
                      This is a low level constructor designed to work with parsed
@@ -561,7 +561,7 @@ 
                      Submodules
 
                      
-disassemble(atom_labels=None, guess_element=True, ff_label='ff_map')[source]
                      
+disassemble(atom_labels=None, guess_element=True, ff_label='ff_map')[source]
 
                      Breaks down LammpsData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:
                      
@@ -605,7 +605,7 @@ 
                      Submodules
 
                      
-classmethod from_ff_and_topologies(box, ff, topologies, atom_style='full')[source]
                      
+classmethod from_ff_and_topologies(box, ff, topologies, atom_style='full')[source]
 
                      Constructor building LammpsData from a ForceField object and a
 list of Topology objects. Do not support intermolecular
 topologies since a Topology object includes data for ONE
@@ -626,7 +626,7 @@ 
                      Submodules
 
                      
-classmethod from_file(filename, atom_style='full', sort_id=False)[source]
                      
+classmethod from_file(filename, atom_style='full', sort_id=False)[source]
 
                      Constructor that parses a file.
                      
 
                      
 
                      Parameters:
                      
@@ -642,7 +642,7 @@ 
                      Submodules
 
                      
-classmethod from_structure(structure: Structure, ff_elements=None, atom_style='charge', is_sort=False)[source]
                      
+classmethod from_structure(structure: Structure, ff_elements=None, atom_style='charge', is_sort=False)[source]
 
                      Simple constructor building LammpsData from a structure without
 force field parameters and topologies.
                      
 
                      
@@ -662,7 +662,7 @@ 
                      Submodules
 
                      
-get_string(distance=6, velocity=8, charge=4, hybrid=True)[source]
                      
+get_string(distance=6, velocity=8, charge=4, hybrid=True)[source]
 
                      Returns the string representation of LammpsData, essentially
 the string to be written to a file. Support hybrid style
 coeffs read and write.
                      
@@ -691,7 +691,7 @@ 
                      Submodules
 
                      
-set_charge_atom(charges: dict[int, float])[source]
                      
+set_charge_atom(charges: dict[int, float])[source]
 
                      Set the charges of specific atoms of the data.
                      
 
                      
 
                      Parameters:
                      
@@ -704,7 +704,7 @@ 
                      Submodules
 
                      
-set_charge_atom_type(charges: dict[str | int, float])[source]
                      
+set_charge_atom_type(charges: dict[str | int, float])[source]
 
                      Add or modify charges of all atoms of a given type in the data.
                      
 
                      
 
                      Parameters:
                      
@@ -722,7 +722,7 @@ 
                      Submodules
 
                      
-property structure[source]
                      
+property structure[source]
 
                      Exports a periodic structure object representing the simulation
 box.
                      
 
                      
@@ -734,7 +734,7 @@ 
                      Submodules
 
                      
-write_file(filename, distance=6, velocity=8, charge=4)[source]
                      
+write_file(filename, distance=6, velocity=8, charge=4)[source]
 
                      Writes LammpsData to file.
                      
 
                      
 
                      Parameters:
                      
@@ -756,7 +756,7 @@ 
                      Submodules
 
                      
-class Topology(sites, ff_label=None, charges=None, velocities=None, topologies=None)[source]
                      
+class Topology(sites, ff_label=None, charges=None, velocities=None, topologies=None)[source]
 
                      Bases: MSONable
                      
 
                      Class carrying most data in Atoms, Velocities and molecular
 topology sections for ONE SINGLE Molecule or Structure
@@ -794,7 +794,7 @@ 
                      Submodules
 
                      
-classmethod from_bonding(molecule, bond=True, angle=True, dihedral=True, tol: float = 0.1, **kwargs)[source]
                      
+classmethod from_bonding(molecule, bond=True, angle=True, dihedral=True, tol: float = 0.1, **kwargs)[source]
 
                      Another constructor that creates an instance from a molecule.
 Covalent bonds and other bond-based topologies (angles and
 dihedrals) can be automatically determined. Cannot be used for
@@ -819,7 +819,7 @@ 
                      Submodules
 
                      
-lattice_2_lmpbox(lattice, origin=(0, 0, 0))[source]
                      
+lattice_2_lmpbox(lattice, origin=(0, 0, 0))[source]
 
                      Converts a lattice object to LammpsBox, and calculates the symmetry
 operation used.
                      
 
                      
@@ -847,7 +847,7 @@ 
                      Submoduleshttps://github.com/Matgenix/atomate2-lammps).
                      
 
                      
 
                      
-class BaseLammpsGenerator(template: str = <factory>, settings: dict = <factory>, calc_type: str = 'lammps', keep_stages: bool = True)[source]
                      
+class BaseLammpsGenerator(template: str = <factory>, settings: dict = <factory>, calc_type: str = 'lammps', keep_stages: bool = True)[source]
 
                      Bases: InputGenerator
                      
 
                      Base class to generate LAMMPS input sets.
 Uses template files for the input. The variables that can be changed
@@ -875,35 +875,35 @@ 
                      Submoduleshttps://github.com/Matgenix/atomate2-lammps).
                      
 
                      
 
                      
-calc_type: str = 'lammps'[source]
                      
+calc_type: str = 'lammps'[source]
 
                      
 
 
                      
 
                      
-get_input_set(structure: Structure | LammpsData | CombinedData | None) → LammpsInputSet[source]
                      
+get_input_set(structure: Structure | LammpsData | CombinedData | None) → LammpsInputSet[source]
 
                      Generate a LammpsInputSet from the structure/data, tailored to the template file.
                      
 
                      
 
 
                      
 
                      
-keep_stages: bool = True[source]
                      
+keep_stages: bool = True[source]
 
                      
 
 
                      
 
                      
-settings: dict[source]
                      
+settings: dict[source]
 
                      
 
 
                      
 
                      
-template: str[source]
                      
+template: str[source]
 
                      
 
 
                      
 
 
                      
 
                      
-class LammpsMinimization(template: str | None = None, units: str = 'metal', atom_style: str = 'full', dimension: int = 3, boundary: str = 'p p p', read_data: str = 'system.data', force_field: str = 'Unspecified force field!', keep_stages: bool = False)[source]
                      
+class LammpsMinimization(template: str | None = None, units: str = 'metal', atom_style: str = 'full', dimension: int = 3, boundary: str = 'p p p', read_data: str = 'system.data', force_field: str = 'Unspecified force field!', keep_stages: bool = False)[source]
 
                      Bases: BaseLammpsGenerator
                      
 
                      Generator that yields a LammpsInputSet tailored for minimizing the energy of a system by iteratively
 adjusting atom coordinates.
@@ -939,47 +939,47 @@ 
                      Submodules
 
                      
-property atom_style[source]
                      
+property atom_style[source]
 
                      Return the argument of the command ‘atom_style’ passed to the generator.
                      
 
                      
 
 
                      
 
                      
-property boundary[source]
                      
+property boundary[source]
 
                      Return the argument of the command ‘boundary’ passed to the generator.
                      
 
                      
 
 
                      
 
                      
-property dimension[source]
                      
+property dimension[source]
 
                      Return the argument of the command ‘dimension’ passed to the generator.
                      
 
                      
 
 
                      
 
                      
-property force_field[source]
                      
+property force_field[source]
 
                      Return the details of the force field commands passed to the generator.
                      
 
                      
 
 
                      
 
                      
-property read_data[source]
                      
+property read_data[source]
 
                      Return the argument of the command ‘read_data’ passed to the generator.
                      
 
                      
 
 
                      
 
                      
-settings: dict[source]
                      
+settings: dict[source]
 
                      
 
 
                      
 
                      
-template: str[source]
                      
+template: str[source]
 
                      
 
 
                      
 
                      
-property units[source]
                      
+property units[source]
 
                      Return the argument of the command ‘units’ passed to the generator.
                      
 
                      
 
@@ -994,7 +994,7 @@ 
                      Submoduleshttps://github.com/Matgenix/atomate2-lammps.
                      
 
                      
 
                      
-class LammpsInputFile(stages: list | None = None)[source]
                      
+class LammpsInputFile(stages: list | None = None)[source]
 
                      Bases: InputFile
                      
 
                      Class representing a LAMMPS input settings file, e.g. in.lammps.
 Allows for LAMMPS input generation in line/stage wise manner. A stage
@@ -1025,7 +1025,7 @@ 
                      ]
 
                      
 
                      
 
                      
-add_commands(stage_name: str, commands: str | list[str] | dict)[source]
                      
+add_commands(stage_name: str, commands: str | list[str] | dict)[source]
 
                      Method to add a LAMMPS commands and their arguments to a stage of
 the LammpsInputFile. The stage name should be provided: a default behavior
 is avoided here to avoid mistakes (e.g., the commands are added to the wrong stage).
                      
@@ -1075,7 +1075,7 @@ 
                      )
 
 
                      
 
                      
-add_stage(stage: dict | None = None, commands: str | list[str] | dict[str, str | float] | None = None, stage_name: str | None = None, after_stage: str | int | None = None)[source]
                      
+add_stage(stage: dict | None = None, commands: str | list[str] | dict[str, str | float] | None = None, stage_name: str | None = None, after_stage: str | int | None = None)[source]
 
                      Adds a new stage to the LammpsInputFile, either from a whole stage (dict) or
 from a stage_name and commands. Both ways are mutually exclusive.
                      
 
                      Examples
                      
@@ -1165,7 +1165,7 @@ 
                      ]
 
                      
-append(lmp_input_file: LammpsInputFile)[source]
                      
+append(lmp_input_file: LammpsInputFile)[source]
 
                      Appends a LammpsInputFile to another. The stages are merged,
 and the numbering of stages/comments is either kept the same or updated.
                      
 
                      
@@ -1177,7 +1177,7 @@ 
                      ]
 
                      
-contains_command(command: str, stage_name: str | None = None) → bool[source]
                      
+contains_command(command: str, stage_name: str | None = None) → bool[source]
 
                      Returns whether a given command is present in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.
                      
 
                      
@@ -1195,7 +1195,7 @@ 
                      ]
 
                      
-classmethod from_file(path: str | Path, ignore_comments: bool = False, keep_stages: bool = False) → LammpsInputFile[source]
                      
+classmethod from_file(path: str | Path, ignore_comments: bool = False, keep_stages: bool = False) → LammpsInputFile[source]
 
                      Creates an InputFile object from a file.
                      
 
                      
 
                      Parameters:
                      
@@ -1213,8 +1213,8 @@ 
                      ]
                      
 
 
                      
-
                      
-classmethod from_string(contents: str, ignore_comments: bool = False, keep_stages: bool = False) → LammpsInputFile[source]
                      
+
                      
+classmethod from_str(contents: str, ignore_comments: bool = False, keep_stages: bool = False) → LammpsInputFile[source]
                      
 
                      Helper method to parse string representation of LammpsInputFile.
 If you created the input file by hand, there is no guarantee that the representation
 will be perfect as it is difficult to account for all the cosmetic changes you
@@ -1237,9 +1237,16 @@ 
                      ]
 
                      
 
+
                      
+
                      
+from_string(*args, **kwargs)[source]
                      
+
                      from_string is deprecated!
+Use from_str instead
                      
+
                      
+
 
                      
 
                      
-get_args(command: str, stage_name: str | None = None) → list | str[source]
                      
+get_args(command: str, stage_name: str | None = None) → list | str[source]
 
                      Given a command, returns the corresponding arguments (or list of arguments) in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.
 If a stage name is not given, the command will be searched for through all of them.
@@ -1260,7 +1267,7 @@ 
                      ]
 
                      
-get_string(ignore_comments: bool = False, keep_stages: bool = True) → str[source]
                      
+get_string(ignore_comments: bool = False, keep_stages: bool = True) → str[source]
 
                      Generates and ² the string representation of the LammpsInputFile.
 Stages are separated by empty lines.
 The headers of the stages will be put in comments preceding each stage.
@@ -1280,7 +1287,7 @@ 
                      ]
 
                      
-merge_stages(stage_names: list[str])[source]
                      
+merge_stages(stage_names: list[str])[source]
 
                      Merges multiple stages of a LammpsInputFile together.
 The merged stage will be at the same index as the first of the stages to be merged.
 The others will appear in the same order as provided in the list. Other non-merged stages will follow.
                      
@@ -1293,20 +1300,20 @@ 
                      ]
 
                      
-property ncomments: int[source]
                      
+property ncomments: int[source]
 
                      Returns the number of comments in the current LammpsInputFile. Includes the blocks of comments as well
 as inline comments (comment lines within blocks of LAMMPS commands).
                      
 
                      
 
 
                      
 
                      
-property nstages: int[source]
                      
+property nstages: int[source]
 
                      Returns the number of stages in the current LammpsInputFile.
                      
 
                      
 
 
                      
 
                      
-remove_command(command: str, stage_name: str | list[str] | None = None, remove_empty_stages: bool = True)[source]
                      
+remove_command(command: str, stage_name: str | list[str] | None = None, remove_empty_stages: bool = True)[source]
 
                      Removes a given command from a given stage. If no stage is given, removes all occurrences of the command.
 In case removing a command completely empties a stage, the choice whether to keep this stage in the
 LammpsInputFile is given by remove_empty_stages.
                      
@@ -1323,7 +1330,7 @@ 
                      ]
 
                      
-remove_stage(stage_name: str)[source]
                      
+remove_stage(stage_name: str)[source]
 
                      Removes a whole stage from the LammpsInputFile.
                      
 
                      
 
                      Parameters:
                      
@@ -1334,7 +1341,7 @@ 
                      ]
 
                      
-rename_stage(stage_name: str, new_name: str)[source]
                      
+rename_stage(stage_name: str, new_name: str)[source]
 
                      Renames a stage stage_name from LammpsInputFile into new_name.
 First checks that the stage to rename is present, and that
 the new name is not already a stage name.
                      
@@ -1350,7 +1357,7 @@ 
                      ]
 
                      
-set_args(command: str, argument: str, stage_name: str | None = None, how: str | int | list[int] = 'all')[source]
                      
+set_args(command: str, argument: str, stage_name: str | None = None, how: str | int | list[int] = 'all')[source]
 
                      Sets the arguments for the given command to the given string.
 If the command is not found, nothing is done. Use LammpsInputFile.add_commands instead.
 If a stage name is specified, it will be replaced or set only for this stage.
@@ -1373,13 +1380,13 @@ 
                      ]
 
                      
-property stages_names: list[source]
                      
+property stages_names: list[source]
 
                      List of names for all the stages present in stages.
                      
 
                      
 
 
                      
 
                      
-write_file(filename: str | Path, ignore_comments: bool = False, keep_stages: bool = True) → None[source]
                      
+write_file(filename: str | Path, ignore_comments: bool = False, keep_stages: bool = True) → None[source]
 
                      Writes the input file.
                      
 
                      
 
                      Parameters:
                      
@@ -1398,7 +1405,7 @@ 
                      ]
 
                      
-class LammpsRun(script_template, settings, data, script_filename)[source]
                      
+class LammpsRun(script_template, settings, data, script_filename)[source]
 
                      Bases: MSONable
                      
 
                      Examples for various simple LAMMPS runs with given simulation box,
 force field and a few more settings. Experienced LAMMPS users should
@@ -1423,7 +1430,7 @@ 
                      ]
 
                      
 
                      
-classmethod md(data, force_field, temperature, nsteps, other_settings=None)[source]
                      
+classmethod md(data, force_field, temperature, nsteps, other_settings=None)[source]
 
                      Example for a simple MD run based on template md.template.
                      
 
                      
 
                      Parameters:
                      
@@ -1443,12 +1450,12 @@ 
                      ]
 
                      
-template_dir = '/Users/shyue/repos/pymatgen/pymatgen/io/lammps/templates'[source]
                      
+template_dir = '/Users/shyue/repos/pymatgen/pymatgen/io/lammps/templates'[source]
 
                      
 
 
                      
 
                      
-write_inputs(output_dir, **kwargs)[source]
                      
+write_inputs(output_dir, **kwargs)[source]
 
                      Writes all input files (input script, and data if needed).
 Other supporting files are not handled at this moment.
                      
 
                      
@@ -1465,7 +1472,7 @@ 
                      ]
 
                      
-class LammpsTemplateGen[source]
                      
+class LammpsTemplateGen[source]
 
                      Bases: TemplateInputGen
                      
 
                      Creates an InputSet object for a LAMMPS run based on a template file.
 The input script is constructed by substituting variables into placeholders
@@ -1478,7 +1485,7 @@ 
                      ]
 
                      
 
                      
-get_input_set(script_template: str | Path, settings: dict | None = None, script_filename: str = 'in.lammps', data: LammpsData | CombinedData | None = None, data_filename: str = 'system.data')[source]
                      
+get_input_set(script_template: str | Path, settings: dict | None = None, script_filename: str = 'in.lammps', data: LammpsData | CombinedData | None = None, data_filename: str = 'system.data')[source]
 
                      
 
                      Parameters:
                      
 
                        
@@ -1507,7 +1514,7 @@ 
                        ]
 
                        
 
                        
-class LammpsDump(timestep, natoms, box, data)[source]
                        
+class LammpsDump(timestep, natoms, box, data)[source]
 
                        Bases: MSONable
                        
 
                        Object for representing dump data for a single snapshot.
                        
 
                        Base constructor.
                        
@@ -1523,13 +1530,13 @@ 
                        ]
 
                        
 
                        
-as_dict()[source]
                        
+as_dict()[source]
 
                        Returns: MSONable dict.
                        
 
                        
 
 
                        
 
                        
-classmethod from_dict(d)[source]
                        
+classmethod from_dict(d)[source]
 
                        
 
                        Parameters:
                        
 
                        d (dict) – Dict representation.
                        
@@ -1541,8 +1548,8 @@ 
                        ]
                        
 
 
                        
-
                        
-classmethod from_string(string)[source]
                        
+
                        
+classmethod from_str(string)[source]
                        
 
                        Constructor from string parsing.
                        
 
                        
 
                        Parameters:
                        
@@ -1551,11 +1558,18 @@ 
                        ]
 
                        
 
+
                        
+
                        
+from_string(*args, **kwargs)[source]
                        
+
                        from_string is deprecated!
+Use from_str instead
                        
+
                        
+
 
                        
 
 
                        
 
                        
-parse_lammps_dumps(file_pattern)[source]
                        
+parse_lammps_dumps(file_pattern)[source]
 
                        Generator that parses dump file(s).
                        
 
                        
 
                        Parameters:
                        
@@ -1571,7 +1585,7 @@ 
                        ]
 
                        
-parse_lammps_log(filename='log.lammps')[source]
                        
+parse_lammps_log(filename='log.lammps')[source]
 
                        Parses log file with focus on thermo data. Both one and multi line
 formats are supported. Any incomplete runs (no “Loop time” marker)
 will not be parsed.
                        
@@ -1600,7 +1614,7 @@ 
                        ]https://github.com/Matgenix/atomate2-lammps).
                        
 
                        
 
                        
-class LammpsInputSet(inputfile: LammpsInputFile | str, data: LammpsData | CombinedData, calc_type: str = '', template_file: str = '', keep_stages: bool = False)[source]
                        
+class LammpsInputSet(inputfile: LammpsInputFile | str, data: LammpsData | CombinedData, calc_type: str = '', template_file: str = '', keep_stages: bool = False)[source]
 
                        Bases: InputSet
                        
 
                        Container class for all LAMMPS inputs. This class is intended to provide
 general functionality that can be customized to many purposes.
@@ -1626,7 +1640,7 @@ 
                        ]
 
                        
 
                        
-classmethod from_directory(directory: str | Path, keep_stages: bool = False)[source]
                        
+classmethod from_directory(directory: str | Path, keep_stages: bool = False)[source]
 
                        Construct a LammpsInputSet from a directory of two or more files.
 TODO: accept directories with only the input file, that should include the structure as well.
                        
 
                        
@@ -1642,7 +1656,7 @@ 
                        ]
 
                        
-validate() → bool[source]
                        
+validate() → bool[source]
 
                        A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.
 Will raise a NotImplementedError unless overloaded by the inheriting class.
                        
@@ -1656,7 +1670,7 @@ 
                        ]This module defines utility classes and functions.
                        
 
                        
 
                        
-class LammpsRunner(input_filename='lammps.in', bin='lammps')[source]
                        
+class LammpsRunner(input_filename='lammps.in', bin='lammps')[source]
 
                        Bases: object
                        
 
                        LAMMPS wrapper.
                        
 
                        
@@ -1669,7 +1683,7 @@ 
                        ]
 
                        
 
                        
-run()[source]
                        
+run()[source]
 
                        Write the input/data files and run LAMMPS.
                        
 
                        
 
@@ -1677,7 +1691,7 @@ 
                        ]
 
                        
-class Polymer(start_monomer, s_head, s_tail, monomer, head, tail, end_monomer, e_head, e_tail, n_units, link_distance=1.0, linear_chain=False)[source]
                        
+class Polymer(start_monomer, s_head, s_tail, monomer, head, tail, end_monomer, e_head, e_tail, n_units, link_distance=1.0, linear_chain=False)[source]
 
                        Bases: object
                        
 
                        Generate polymer chain via Random walk. At each position there are
 a total of 5 possible moves(excluding the previous direction).
                        
diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html
index 0bc018d8d55..611dd8ee5a8 100644
--- a/docs/pymatgen.io.lobster.html
+++ b/docs/pymatgen.io.lobster.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.io.lobster package — pymatgen 2023.7.14 documentation
+  pymatgen.io.lobster package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                        
-                2023.7.14
+                2023.7.17
               
                        
 
                        
   
@@ -135,7 +135,7 @@ 
                        Submodules
 
                        
-class Lobsterin(settingsdict: dict)[source]
                        
+class Lobsterin(settingsdict: dict)[source]
 
                        Bases: dict, MSONable
                        
 
                        This class can handle and generate lobsterin files
 Furthermore, it can also modify INCAR files for lobster, generate KPOINT files for fatband calculations in Lobster,
@@ -148,32 +148,32 @@ 
                        Submodules
 
                        
-AVAILABLEKEYWORDS = ('COHPstartEnergy', 'COHPendEnergy', 'gaussianSmearingWidth', 'useDecimalPlaces', 'COHPSteps', 'basisSet', 'cohpGenerator', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'kSpaceCOHP', 'EwaldSum', 'saveProjectionToFile', 'skipdos', 'skipcohp', 'skipcoop', 'skipcobi', 'skipMadelungEnergy', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'skipProjection', 'writeBasisFunctions', 'writeMatricesToFile', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'forceEnergyRange', 'bandwiseSpilling', 'kpointwiseSpilling', 'LSODOS', 'basisfunctions', 'cohpbetween', 'createFatband')[source]
                        
+AVAILABLEKEYWORDS = ('COHPstartEnergy', 'COHPendEnergy', 'gaussianSmearingWidth', 'useDecimalPlaces', 'COHPSteps', 'basisSet', 'cohpGenerator', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'kSpaceCOHP', 'EwaldSum', 'saveProjectionToFile', 'skipdos', 'skipcohp', 'skipcoop', 'skipcobi', 'skipMadelungEnergy', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'skipProjection', 'writeBasisFunctions', 'writeMatricesToFile', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'forceEnergyRange', 'bandwiseSpilling', 'kpointwiseSpilling', 'LSODOS', 'basisfunctions', 'cohpbetween', 'createFatband')[source]
 
                        
 
 
                        
 
                        
-BOOLEAN_KEYWORDS = ('saveProjectionToFile', 'skipdos', 'skipcohp', 'skipcoop', 'skipcobi', 'skipMadelungEnergy', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'skipProjection', 'writeBasisFunctions', 'writeMatricesToFile', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'forceEnergyRange', 'bandwiseSpilling', 'kpointwiseSpilling', 'LSODOS')[source]
                        
+BOOLEAN_KEYWORDS = ('saveProjectionToFile', 'skipdos', 'skipcohp', 'skipcoop', 'skipcobi', 'skipMadelungEnergy', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'skipProjection', 'writeBasisFunctions', 'writeMatricesToFile', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'forceEnergyRange', 'bandwiseSpilling', 'kpointwiseSpilling', 'LSODOS')[source]
 
                        
 
 
                        
 
                        
-FLOAT_KEYWORDS = ('COHPstartEnergy', 'COHPendEnergy', 'gaussianSmearingWidth', 'useDecimalPlaces', 'COHPSteps')[source]
                        
+FLOAT_KEYWORDS = ('COHPstartEnergy', 'COHPendEnergy', 'gaussianSmearingWidth', 'useDecimalPlaces', 'COHPSteps')[source]
 
                        
 
 
                        
 
                        
-LISTKEYWORDS = ('basisfunctions', 'cohpbetween', 'createFatband')[source]
                        
+LISTKEYWORDS = ('basisfunctions', 'cohpbetween', 'createFatband')[source]
 
                        
 
 
                        
 
                        
-STRING_KEYWORDS = ('basisSet', 'cohpGenerator', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'kSpaceCOHP', 'EwaldSum')[source]
                        
+STRING_KEYWORDS = ('basisSet', 'cohpGenerator', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'kSpaceCOHP', 'EwaldSum')[source]
 
                        
 
 
                        
 
                        
-as_dict()[source]
                        
+as_dict()[source]
 
                        
 
                        Returns:
                        
 
                        MSONable dict
                        
@@ -183,7 +183,7 @@ 
                        Submodules
 
                        
-diff(other)[source]
                        
+diff(other)[source]
 
                        Diff function for lobsterin. Compares two lobsterin and indicates which parameters are the same.
 Similar to the diff in INCAR.
                        
 
                        
@@ -198,7 +198,7 @@ 
                        Submodules
 
                        
-classmethod from_dict(d)[source]
                        
+classmethod from_dict(d)[source]
 
                        
 
                        Parameters:
                        
 
                        d – Dict representation
                        
@@ -211,7 +211,7 @@ 
                        Submodules
 
                        
-classmethod from_file(lobsterin: str)[source]
                        
+classmethod from_file(lobsterin: str)[source]
 
                        
 
                        Parameters:
                        
 
                        lobsterin (str) – path to lobsterin.
                        
@@ -224,7 +224,7 @@ 
                        Submodules
 
                        
-static get_all_possible_basis_functions(structure: Structure, potcar_symbols: list, address_basis_file_min: str | None = None, address_basis_file_max: str | None = None)[source]
                        
+static get_all_possible_basis_functions(structure: Structure, potcar_symbols: list, address_basis_file_min: str | None = None, address_basis_file_max: str | None = None)[source]
 
                        
 
                        Parameters:
                        
 
                          
@@ -241,7 +241,7 @@ 
                          Submodules
 
                          
-static get_basis(structure: Structure, potcar_symbols: list, address_basis_file: str | None = None)[source]
                          
+static get_basis(structure: Structure, potcar_symbols: list, address_basis_file: str | None = None)[source]
 
                          Will get the basis from given potcar_symbols (e.g., [“Fe_pv”,”Si”]
 #include this in lobsterin class.
                          
 
                          
@@ -259,7 +259,7 @@ 
                          Submodules
 
                          
-classmethod standard_calculations_from_vasp_files(POSCAR_input: str = 'POSCAR', INCAR_input: str = 'INCAR', POTCAR_input: str | None = None, Vasprun_output: str = 'vasprun.xml', dict_for_basis: dict | None = None, option: str = 'standard')[source]
                          
+classmethod standard_calculations_from_vasp_files(POSCAR_input: str = 'POSCAR', INCAR_input: str = 'INCAR', POTCAR_input: str | None = None, Vasprun_output: str = 'vasprun.xml', dict_for_basis: dict | None = None, option: str = 'standard')[source]
 
                          Will generate Lobsterin with standard settings.
                          
 
                          
 
                          Parameters:
                          
@@ -290,7 +290,7 @@ 
                          Submodules
 
                          
-write_INCAR(incar_input: str = 'INCAR', incar_output: str = 'INCAR.lobster', poscar_input: str = 'POSCAR', isym: int = -1, further_settings: dict | None = None)[source]
                          
+write_INCAR(incar_input: str = 'INCAR', incar_output: str = 'INCAR.lobster', poscar_input: str = 'POSCAR', isym: int = -1, further_settings: dict | None = None)[source]
 
                          Will only make the run static, insert nbands, make ISYM=-1, set LWAVE=True and write a new INCAR.
 You have to check for the rest.
                          
 
                          
@@ -308,7 +308,7 @@ 
                          Submodules
 
                          
-static write_KPOINTS(POSCAR_input: str = 'POSCAR', KPOINTS_output='KPOINTS.lobster', reciprocal_density: int = 100, isym: int = -1, from_grid: bool = False, input_grid: Sequence[int] = (5, 5, 5), line_mode: bool = True, kpoints_line_density: int = 20, symprec: float = 0.01)[source]
                          
+static write_KPOINTS(POSCAR_input: str = 'POSCAR', KPOINTS_output='KPOINTS.lobster', reciprocal_density: int = 100, isym: int = -1, from_grid: bool = False, input_grid: Sequence[int] = (5, 5, 5), line_mode: bool = True, kpoints_line_density: int = 20, symprec: float = 0.01)[source]
 
                          Writes a KPOINT file for lobster (only ISYM=-1 and ISYM=0 are possible), grids are gamma centered.
                          
 
                          
 
                          Parameters:
                          
@@ -330,7 +330,7 @@ 
                          Submodules
 
                          
-static write_POSCAR_with_standard_primitive(POSCAR_input='POSCAR', POSCAR_output='POSCAR.lobster', symprec: float = 0.01)[source]
                          
+static write_POSCAR_with_standard_primitive(POSCAR_input='POSCAR', POSCAR_output='POSCAR.lobster', symprec: float = 0.01)[source]
 
                          Writes a POSCAR with the standard primitive cell. This is needed to arrive at the correct kpath.
                          
 
                          
 
                          Parameters:
                          
@@ -345,7 +345,7 @@ 
                          Submodules
 
                          
-write_lobsterin(path='lobsterin', overwritedict=None)[source]
                          
+write_lobsterin(path='lobsterin', overwritedict=None)[source]
 
                          Writes a lobsterin file.
                          
 
                          
 
                          Parameters:
                          
@@ -361,7 +361,7 @@ 
                          Submodules
 
                          
-get_all_possible_basis_combinations(min_basis: list, max_basis: list) → list[source]
                          
+get_all_possible_basis_combinations(min_basis: list, max_basis: list) → list[source]
 
                          
 
                          Parameters:
                          
 
                          
 
 
                          
 
                          
-central_isites: list[int] | None[source]
                          
+central_isites: list[int] | None[source]
 
                          Alias for field number 5
                          
 
                          
 
 
                          
 
                          
-labels: list[str][source]
                          
+labels: list[str][source]
 
                          Alias for field number 3
                          
 
                          
 
 
                          
 
                          
-list_icohps: list[float][source]
                          
+list_icohps: list[float][source]
 
                          Alias for field number 1
                          
 
                          
 
 
                          
 
                          
-n_bonds: int[source]
                          
+n_bonds: int[source]
 
                          Alias for field number 2
                          
 
                          
 
 
                          
 
                          
-total_icohp: float[source]
                          
+total_icohp: float[source]
 
                          Alias for field number 0
                          
 
                          
 
@@ -448,7 +448,7 @@ 
                          Submodules
 
                          
-class LobsterLightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]
                          
+class LobsterLightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]
 
                          Bases: LightStructureEnvironments
                          
 
                          Class to store LightStructureEnvironments based on Lobster outputs.
                          
 
                          Constructor for the LightStructureEnvironments object.
                          
@@ -468,14 +468,14 @@ 
                          Submodules
 
                          
-as_dict()[source]
                          
+as_dict()[source]
 
                          Bson-serializable dict representation of the LightStructureEnvironments object.
 :return: Bson-serializable dict representation of the LightStructureEnvironments object.
                          
 
                          
 
 
                          
 
                          
-classmethod from_Lobster(list_ce_symbol, list_csm, list_permutation, list_neighsite, list_neighisite, structure: Structure, valences=None)[source]
                          
+classmethod from_Lobster(list_ce_symbol, list_csm, list_permutation, list_neighsite, list_neighisite, structure: Structure, valences=None)[source]
 
                          Will set up a LightStructureEnvironments from Lobster.
                          
 
                          
 
                          Parameters:
                          
@@ -495,7 +495,7 @@ 
                          Submodules
 
                          
-property uniquely_determines_coordination_environments[source]
                          
+property uniquely_determines_coordination_environments[source]
 
                          True if the coordination environments are uniquely determined.
                          
 
                          
 
@@ -503,7 +503,7 @@ 
                          Submodules
 
                          
-class LobsterNeighbors(structure: Structure, filename_ICOHP: str = 'ICOHPLIST.lobster', are_coops: bool = False, valences: list[int | float] | None = None, limits: tuple[float, float] | None = None, additional_condition: int = 0, only_bonds_to: list[str] | None = None, perc_strength_ICOHP: float = 0.15, valences_from_charges: bool = False, filename_CHARGE: str | None = None, which_charge: str = 'Mulliken', adapt_extremum_to_add_cond: bool = False, add_additional_data_sg: bool = False, filename_blist_sg1: str | None = None, filename_blist_sg2: str | None = None, id_blist_sg1: str = 'ICOOP', id_blist_sg2: str = 'ICOBI')[source]
                          
+class LobsterNeighbors(structure: Structure, filename_ICOHP: str = 'ICOHPLIST.lobster', are_coops: bool = False, valences: list[int | float] | None = None, limits: tuple[float, float] | None = None, additional_condition: int = 0, only_bonds_to: list[str] | None = None, perc_strength_ICOHP: float = 0.15, valences_from_charges: bool = False, filename_CHARGE: str | None = None, which_charge: str = 'Mulliken', adapt_extremum_to_add_cond: bool = False, add_additional_data_sg: bool = False, filename_blist_sg1: str | None = None, filename_blist_sg2: str | None = None, id_blist_sg1: str = 'ICOOP', id_blist_sg2: str = 'ICOBI')[source]
 
                          Bases: NearNeighbors
                          
 
                          This class combines capabilities from LocalEnv and ChemEnv to determine coordination environments based on
 bonding analysis.
                          
@@ -546,19 +546,19 @@ 
                          Submodules
 
                          
-property anion_types[source]
                          
+property anion_types[source]
 
                          Return the types of anions present in crystal structure as a set
 Returns: set of Element describing anions in the crystal structure.
                          
 
                          
 
 
                          
 
                          
-get_anion_types(**kwargs)[source]
                          
+get_anion_types(**kwargs)[source]
 
                          
 
 
                          
 
                          
-get_info_cohps_to_neighbors(path_to_COHPCAR='COHPCAR.lobster', isites=None, only_bonds_to=None, onlycation_isites=True, per_bond=True, summed_spin_channels=False)[source]
                          
+get_info_cohps_to_neighbors(path_to_COHPCAR='COHPCAR.lobster', isites=None, only_bonds_to=None, onlycation_isites=True, per_bond=True, summed_spin_channels=False)[source]
 
                          
 
                          Return info about the cohps as a summed cohp object and a label
                          from all sites mentioned in isites with neighbors.
                          
 
                          
@@ -581,7 +581,7 @@ 
                          Submodules
 
                          
-get_info_icohps_between_neighbors(isites=None, onlycation_isites=True)[source]
                          
+get_info_icohps_between_neighbors(isites=None, onlycation_isites=True)[source]
 
                          Return infos about interactions between neighbors of a certain atom.
                          
 
                          
 
                          Parameters:
                          
@@ -596,7 +596,7 @@ 
                          Submodules
 
                          
-get_info_icohps_to_neighbors(isites=None, onlycation_isites=True)[source]
                          
+get_info_icohps_to_neighbors(isites=None, onlycation_isites=True)[source]
 
                          This method returns information on the icohps of neighbors for certain sites as identified by their site id.
 This is useful for plotting the relevant cohps of a site in the structure.
                          
 
                          
@@ -612,7 +612,7 @@ 
                          Submodules
 
                          
-get_light_structure_environment(only_cation_environments=False, only_indices=None)[source]
                          
+get_light_structure_environment(only_cation_environments=False, only_indices=None)[source]
 
                          Return a LobsterLightStructureEnvironments object
 if the structure only contains coordination environments smaller 13.
                          
 
                          
@@ -628,7 +628,7 @@ 
                          Submodules
 
                          
-get_nn_info(structure: Structure, n, use_weights=False)[source]
                          
+get_nn_info(structure: Structure, n, use_weights=False)[source]
 
                          Get coordination number, CN, of site with index n in structure.
                          
 
                          
 
                          Parameters:
                          
@@ -653,7 +653,7 @@ 
                          Submodules
 
                          
-property molecules_allowed[source]
                          
+property molecules_allowed[source]
 
                          can this NearNeighbors class be used with Molecule
 objects?
                          
 
                          
@@ -665,7 +665,7 @@ 
                          Submodules
 
                          
-plot_cohps_of_neighbors(path_to_COHPCAR='COHPCAR.lobster', isites=None, onlycation_isites=True, only_bonds_to=None, per_bond=False, summed_spin_channels=False, xlim=None, ylim=(-10, 6), integrated=False)[source]
                          
+plot_cohps_of_neighbors(path_to_COHPCAR='COHPCAR.lobster', isites=None, onlycation_isites=True, only_bonds_to=None, per_bond=False, summed_spin_channels=False, xlim=None, ylim=(-10, 6), integrated=False)[source]
 
                          Will plot summed cohps (please be careful in the spin polarized case (plots might overlap (exactly!)).
                          
 
                          
 
                          Parameters:
                          
@@ -689,7 +689,7 @@ 
                          Submodules
 
                          
-property structures_allowed[source]
                          
+property structures_allowed[source]
 
                          can this NearNeighbors class be used with Structure
 objects?
                          
 
                          
@@ -713,7 +713,7 @@ 
                          Submodules
 
                          
-class Bandoverlaps(filename: str = 'bandOverlaps.lobster')[source]
                          
+class Bandoverlaps(filename: str = 'bandOverlaps.lobster')[source]
 
                          Bases: object
                          
 
                          Class to read in bandOverlaps.lobster files. These files are not created during every Lobster run.
 .. attribute: bandoverlapsdict is a dict of the following form:
                          
@@ -728,7 +728,7 @@ 
                          Submodules
 
                          
-has_good_quality_check_occupied_bands(number_occ_bands_spin_up: int, number_occ_bands_spin_down: int | None = None, spin_polarized: bool = False, limit_deviation: float = 0.1) → bool[source]
                          
+has_good_quality_check_occupied_bands(number_occ_bands_spin_up: int, number_occ_bands_spin_down: int | None = None, spin_polarized: bool = False, limit_deviation: float = 0.1) → bool[source]
 
                          Will check if the deviation from the ideal bandoverlap of all occupied bands is smaller or equal to
 limit_deviation.
                          
 
                          Args:
@@ -741,7 +741,7 @@ 
                          Submodules
 
                          
-has_good_quality_maxDeviation(limit_maxDeviation: float = 0.1) → bool[source]
                          
+has_good_quality_maxDeviation(limit_maxDeviation: float = 0.1) → bool[source]
 
                          Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation
 :param limit_maxDeviation: limit of the maxDeviation
                          
 
                          
@@ -755,7 +755,7 @@ 
                          Submodules
 
                          
-class Charge(filename: str = 'CHARGE.lobster')[source]
                          
+class Charge(filename: str = 'CHARGE.lobster')[source]
 
                          Bases: object
                          
 
                          Class to read CHARGE files generated by LOBSTER.
                          
 
                          
@@ -765,7 +765,7 @@ 
                          Submodules
 
                          
-get_structure_with_charges(structure_filename)[source]
                          
+get_structure_with_charges(structure_filename)[source]
 
                          Get a Structure with Mulliken and Loewdin charges as site properties
 :param structure_filename: filename of POSCAR
                          
 
                          
@@ -779,7 +779,7 @@ 
                          Submodules
 
                          
-class Cohpcar(are_coops: bool = False, are_cobis: bool = False, filename: str | None = None)[source]
                          
+class Cohpcar(are_coops: bool = False, are_cobis: bool = False, filename: str | None = None)[source]
 
                          Bases: object
                          
 
                          Class to read COHPCAR/COOPCAR files generated by LOBSTER.
                          
 
                          
@@ -798,40 +798,40 @@ 
                          Submodules
 
                          
-class Doscar(doscar: str = 'DOSCAR.lobster', structure_file: str | None = 'POSCAR', structure: IStructure | Structure | None = None)[source]
                          
+class Doscar(doscar: str = 'DOSCAR.lobster', structure_file: str | None = 'POSCAR', structure: IStructure | Structure | None = None)[source]
 
                          Bases: object
                          
 
                          Class to deal with Lobster’s projected DOS and local projected DOS.
 The beforehand quantum-chemical calculation was performed with VASP.
                          
 
                          
 
                          
-completedos[source]
                          
+completedos[source]
 
                          LobsterCompleteDos Object
                          
 
                          
 
 
                          
 
                          
-pdos[source]
                          
+pdos[source]
 
                          
 List of Dict including numpy arrays with pdos. Access as pdos[atomindex]['orbitalstring']['Spin.up/Spin.down']
                          
 
                          
 
 
                          
 
                          
-tdos[source]
                          
+tdos[source]
 
                          
 Dos Object of the total density of states
                          
 
                          
 
 
                          
 
                          
-energies[source]
                          
+energies[source]
 
                          
 numpy array of the energies at which the DOS was calculated (in eV, relative to Efermi)
                          
 
                          
 
 
                          
 
                          
-tdensities[source]
                          
+tdensities[source]
 
                          
 tdensities[Spin.up]: numpy array of the total density of states for the Spin.up contribution at each of the
                          
 
                          
@@ -850,7 +850,7 @@ 
                          Submodules
 itdensities[Spin.up]: numpy array of the total density of states for the Spin.up contribution at each of the
                          
 
                          
-energies[source]
                          
+energies[source]
 
                          
 itdensities[Spin.down]: numpy array of the total density of states for the Spin.down contribution at each of the
                          
 
                          
@@ -861,7 +861,7 @@ 
                          Submodules
 
                          
-is_spin_polarized[source]
                          
+is_spin_polarized[source]
                          
 
                          
 Boolean. Tells if the system is spin polarized
                          
 
                          
@@ -878,7 +878,7 @@ 
                          Submodules
 
                          
-property completedos: LobsterCompleteDos[source]
                          
+property completedos: LobsterCompleteDos[source]
 
                          CompleteDos
                          
 
                          
 
                          Type:
                          
@@ -889,7 +889,7 @@ 
                          Submodules
 
                          
-property energies: ndarray[source]
                          
+property energies: ndarray[source]
 
                          Energies
                          
 
                          
 
                          Type:
                          
@@ -900,7 +900,7 @@ 
                          Submodules
 
                          
-property is_spin_polarized: bool[source]
                          
+property is_spin_polarized: bool[source]
 
                          Whether run is spin polarized.
                          
 
                          
 
                          Type:
                          
@@ -911,7 +911,7 @@ 
                          Submodules
 
                          
-property itdensities: ndarray[source]
                          
+property itdensities: ndarray[source]
 
                          integrated total densities as a np.ndarray
                          
 
                          
 
                          Type:
                          
@@ -922,7 +922,7 @@ 
                          Submodules
 
                          
-property pdos: list[source]
                          
+property pdos: list[source]
 
                          Projected DOS
                          
 
                          
 
                          Type:
                          
@@ -933,7 +933,7 @@ 
                          Submodules
 
                          
-property tdensities: ndarray[source]
                          
+property tdensities: ndarray[source]
 
                          total densities as a np.ndarray
                          
 
                          
 
                          Type:
                          
@@ -944,7 +944,7 @@ 
                          Submodules
 
                          
-property tdos: Dos[source]
                          
+property tdos: Dos[source]
 
                          Total DOS
                          
 
                          
 
                          Type:
                          
@@ -957,7 +957,7 @@ 
                          Submodules
 
                          
-class Fatband(filenames='.', vasprun='vasprun.xml', Kpointsfile='KPOINTS')[source]
                          
+class Fatband(filenames='.', vasprun='vasprun.xml', Kpointsfile='KPOINTS')[source]
 
                          Bases: object
                          
 
                          Reads in FATBAND_x_y.lobster files.
                          
 
                          
@@ -972,7 +972,7 @@ 
                          Submodules
 
                          
-get_bandstructure()[source]
                          
+get_bandstructure()[source]
 
                          Returns a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.
                          
 
                          
 
@@ -980,7 +980,7 @@ 
                          Submodules
 
                          
-class Grosspop(filename: str = 'GROSSPOP.lobster')[source]
                          
+class Grosspop(filename: str = 'GROSSPOP.lobster')[source]
 
                          Bases: object
                          
 
                          Class to read in GROSSPOP.lobster files.
                          
 
                          
@@ -990,7 +990,7 @@ 
                          Submodules
 
                          
-get_structure_with_total_grosspop(structure_filename: str) → Structure[source]
                          
+get_structure_with_total_grosspop(structure_filename: str) → Structure[source]
 
                          Get a Structure with Mulliken and Loewdin total grosspopulations as site properties
 :param structure_filename: filename of POSCAR
 :type structure_filename: str
                          
@@ -1005,7 +1005,7 @@ 
                          Submodules
 
                          
-class Icohplist(are_coops: bool = False, are_cobis: bool = False, filename: str | None = None)[source]
                          
+class Icohplist(are_coops: bool = False, are_cobis: bool = False, filename: str | None = None)[source]
 
                          Bases: object
                          
 
                          Class to read ICOHPLIST/ICOOPLIST files generated by LOBSTER.
                          
 
                          
@@ -1022,7 +1022,7 @@ 
                          Submodules
 
                          
-property icohpcollection[source]
                          
+property icohpcollection[source]
 
                          IcohpCollection object.
                          
 
                          
 
                          Type:
                          
@@ -1033,7 +1033,7 @@ 
                          Submodules
 
                          
-property icohplist: dict[Any, dict[str, Any]][source]
                          
+property icohplist: dict[Any, dict[str, Any]][source]
 
                          icohplist compatible with older version of this class.
                          
 
                          
 
                          Type:
                          
@@ -1046,7 +1046,7 @@ 
                          Submodules
 
                          
-class Lobsterout(filename='lobsterout')[source]
                          
+class Lobsterout(filename='lobsterout')[source]
 
                          Bases: object
                          
 
                          Class to read in the lobsterout and evaluate the spilling, save the basis, save warnings, save infos.
                          
 
                          
@@ -1058,7 +1058,7 @@ 
                          Submodules
 
                          
-get_doc()[source]
                          
+get_doc()[source]
 
                          Returns: LobsterDict with all the information stored in lobsterout.
                          
 
                          
 
@@ -1066,7 +1066,7 @@ 
                          Submodules
 
                          
-class MadelungEnergies(filename: str = 'MadelungEnergies.lobster')[source]
                          
+class MadelungEnergies(filename: str = 'MadelungEnergies.lobster')[source]
 
                          Bases: object
                          
 
                          Class to read MadelungEnergies.lobster files generated by LOBSTER.
                          
 
                          
@@ -1078,7 +1078,7 @@ 
                          Submodules
 
                          
-class SitePotential(filename: str = 'SitePotentials.lobster')[source]
                          
+class SitePotential(filename: str = 'SitePotentials.lobster')[source]
 
                          Bases: object
                          
 
                          Class to read SitePotentials.lobster files generated by LOBSTER.
                          
 
                          
@@ -1088,7 +1088,7 @@ 
                          Submodules
 
                          
-get_structure_with_site_potentials(structure_filename)[source]
                          
+get_structure_with_site_potentials(structure_filename)[source]
 
                          Get a Structure with Mulliken and Loewdin charges as site properties
 :param structure_filename: filename of POSCAR
                          
 
                          
@@ -1102,7 +1102,7 @@ 
                          Submodules
 
                          
-class Wavefunction(filename, structure)[source]
                          
+class Wavefunction(filename, structure)[source]
 
                          Bases: object
                          
 
                          Class to read in wave function files from Lobster and transfer them into an object of the type VolumetricData.
                          
 
                          
@@ -1115,28 +1115,28 @@ 
                          Submodules
 
                          
-get_volumetricdata_density()[source]
                          
+get_volumetricdata_density()[source]
 
                          Will return a VolumetricData object including the imaginary part of the wave function.
                          
 
                          Returns: VolumetricData object
                          
 
                          
 
 
                          
 
                          
-get_volumetricdata_imaginary()[source]
                          
+get_volumetricdata_imaginary()[source]
 
                          Will return a VolumetricData object including the imaginary part of the wave function.
                          
 
                          Returns: VolumetricData object
                          
 
                          
 
 
                          
 
                          
-get_volumetricdata_real()[source]
                          
+get_volumetricdata_real()[source]
 
                          Will return a VolumetricData object including the real part of the wave function.
                          
 
                          Returns: VolumetricData object
                          
 
                          
 
 
                          
 
                          
-set_volumetric_data(grid, structure)[source]
                          
+set_volumetric_data(grid, structure)[source]
 
                          Will create the VolumetricData Objects.
                          
 
                          
 
                          Parameters:
                          
@@ -1150,7 +1150,7 @@ 
                          Submodules
 
                          
-write_file(filename='WAVECAR.vasp', part='real')[source]
                          
+write_file(filename='WAVECAR.vasp', part='real')[source]
 
                          Will save the wavefunction in a file format that can be read by VESTA
 This will only work if the wavefunction from lobster was constructed with:
 “printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0 coordinates 1.0 1.0 1.0 box bandlist 1 2 3 4
@@ -1170,7 +1170,7 @@ 
                          Submodules
 
                          
-get_orb_from_str(orbs)[source]
                          
+get_orb_from_str(orbs)[source]
 
                          
 
                          Parameters:
                          
 
                          orbs – list of two str, e.g. [“2p_x”, “3s”].
                          
diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html
index e55c5dccc09..50682f7594f 100644
--- a/docs/pymatgen.io.qchem.html
+++ b/docs/pymatgen.io.qchem.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.io.qchem package — pymatgen 2023.7.14 documentation
+  pymatgen.io.qchem package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                          
-                2023.7.14
+                2023.7.17
               
                          
 
                          
   
@@ -129,7 +129,7 @@ 
                          Submodules
 
                          
-class QCInput(molecule: Molecule | list[Molecule] | Literal['read'], rem: dict, opt: dict[str, list] | None = None, pcm: dict | None = None, solvent: dict | None = None, smx: dict | None = None, scan: dict[str, list] | None = None, van_der_waals: dict[str, float] | None = None, vdw_mode: str = 'atomic', plots: dict | None = None, nbo: dict | None = None, geom_opt: dict | None = None, cdft: list[list[dict]] | None = None, almo_coupling: list[list[tuple[int, int]]] | None = None, svp: dict | None = None, pcm_nonels: dict | None = None)[source]
                          
+class QCInput(molecule: Molecule | list[Molecule] | Literal['read'], rem: dict, opt: dict[str, list] | None = None, pcm: dict | None = None, solvent: dict | None = None, smx: dict | None = None, scan: dict[str, list] | None = None, van_der_waals: dict[str, float] | None = None, vdw_mode: str = 'atomic', plots: dict | None = None, nbo: dict | None = None, geom_opt: dict | None = None, cdft: list[list[dict]] | None = None, almo_coupling: list[list[tuple[int, int]]] | None = None, svp: dict | None = None, pcm_nonels: dict | None = None)[source]
 
                          Bases: InputFile
                          
 
                          An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file.
 To add a new section one needs to modify __init__, __str__, from_sting and add static methods
@@ -249,7 +249,7 @@ 
                          Submodules
 
                          
-static almo_template(almo_coupling: list[list[tuple[int, int]]]) → str[source]
                          
+static almo_template(almo_coupling: list[list[tuple[int, int]]]) → str[source]
 
                          
 
                          Parameters:
                          
 
                          almo – list of lists of int 2-tuples.
                          
@@ -262,7 +262,7 @@ 
                          Submodules
 
                          
-static cdft_template(cdft: list[list[dict]]) → str[source]
                          
+static cdft_template(cdft: list[list[dict]]) → str[source]
 
                          
 
                          Parameters:
                          
 
                          cdft – list of lists of dicts.
                          
@@ -275,7 +275,7 @@ 
                          Submodules
 
                          
-static find_sections(string: str) → list[source]
                          
+static find_sections(string: str) → list[source]
 
                          Find sections in the string.
                          
 
                          
 
                          Parameters:
                          
@@ -289,7 +289,7 @@ 
                          Submodules
 
                          
-static from_file(filename: str | Path) → QCInput[source]
                          
+static from_file(filename: str | Path) → QCInput[source]
 
                          Create QcInput from file.
                          
 
                          
 
                          Parameters:
                          
@@ -303,7 +303,7 @@ 
                          Submodules
 
                          
-classmethod from_multi_jobs_file(filename: str) → list[pymatgen.io.qchem.inputs.QCInput][source]
                          
+classmethod from_multi_jobs_file(filename: str) → list[pymatgen.io.qchem.inputs.QCInput][source]
 
                          Create list of QcInput from a file.
                          
 
                          
 
                          Parameters:
                          
@@ -316,8 +316,8 @@ 
                          Submodules
-
                          
-classmethod from_string(string: str) → QCInput[source]
                          
+
                          
+classmethod from_str(string: str) → QCInput[source]
                          
 
                          Read QcInput from string.
                          
 
                          
 
                          Parameters:
                          
@@ -331,7 +331,7 @@ 
                          Submodules
 
                          
-static geom_opt_template(geom_opt: dict) → str[source]
                          
+static geom_opt_template(geom_opt: dict) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (geom_opt) – 
                          
@@ -344,13 +344,13 @@ 
                          Submodules
 
                          
-get_string()[source]
                          
+get_string()[source]
 
                          Return a string representation of an entire input file.
                          
 
                          
 
 
                          
 
                          
-static molecule_template(molecule: Molecule | list[Molecule] | Literal['read']) → str[source]
                          
+static molecule_template(molecule: Molecule | list[Molecule] | Literal['read']) → str[source]
 
                          
 
                          Parameters:
                          
 
                          molecule (Molecule, list of Molecules, or "read") – 
                          
@@ -363,7 +363,7 @@ 
                          Submodules
 
                          
-static multi_job_string(job_list: list[pymatgen.io.qchem.inputs.QCInput]) → str[source]
                          
+static multi_job_string(job_list: list[pymatgen.io.qchem.inputs.QCInput]) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (job_list) – List of jobs.
                          
@@ -376,7 +376,7 @@ 
                          Submodules
 
                          
-static nbo_template(nbo: dict) → str[source]
                          
+static nbo_template(nbo: dict) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (nbo) – 
                          
@@ -389,7 +389,7 @@ 
                          Submodules
 
                          
-static opt_template(opt: dict[str, list]) → str[source]
                          
+static opt_template(opt: dict[str, list]) → str[source]
 
                          Optimization template.
                          
 
                          
 
                          Parameters:
                          
@@ -403,7 +403,7 @@ 
                          Submodules
 
                          
-static pcm_nonels_template(pcm_nonels: dict) → str[source]
                          
+static pcm_nonels_template(pcm_nonels: dict) → str[source]
 
                          Template for the $pcm_nonels section.
                          
 
                          
 
                          Arg
                          pcm_nonels: dict of CMIRS parameters, e.g.
@@ -430,7 +430,7 @@ 
                          Submodules
 
                          
-static pcm_template(pcm: dict) → str[source]
                          
+static pcm_template(pcm: dict) → str[source]
 
                          Pcm run template.
                          
 
                          
 
                          Parameters:
                          
@@ -444,7 +444,7 @@ 
                          Submodules
 
                          
-static plots_template(plots: dict) → str[source]
                          
+static plots_template(plots: dict) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (plots) – 
                          
@@ -457,7 +457,7 @@ 
                          Submodules
 
                          
-static read_almo(string: str) → list[list[tuple[int, int]]][source]
                          
+static read_almo(string: str) → list[list[tuple[int, int]]][source]
 
                          Read ALMO coupling parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -471,7 +471,7 @@ 
                          Submodules
 
                          
-static read_cdft(string: str) → list[list[dict]][source]
                          
+static read_cdft(string: str) → list[list[dict]][source]
 
                          Read cdft parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -485,7 +485,7 @@ 
                          Submodules
 
                          
-static read_geom_opt(string: str) → dict[source]
                          
+static read_geom_opt(string: str) → dict[source]
 
                          Read geom_opt parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -499,7 +499,7 @@ 
                          Submodules
 
                          
-static read_molecule(string: str) → Molecule | list[Molecule] | Literal['read'][source]
                          
+static read_molecule(string: str) → Molecule | list[Molecule] | Literal['read'][source]
 
                          Read molecule from string.
                          
 
                          
 
                          Parameters:
                          
@@ -513,7 +513,7 @@ 
                          Submodules
 
                          
-static read_nbo(string: str) → dict[source]
                          
+static read_nbo(string: str) → dict[source]
 
                          Read nbo parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -527,7 +527,7 @@ 
                          Submodules
 
                          
-static read_opt(string: str) → dict[str, list][source]
                          
+static read_opt(string: str) → dict[str, list][source]
 
                          Read opt section from string.
                          
 
                          
 
                          Parameters:
                          
@@ -541,7 +541,7 @@ 
                          Submodules
 
                          
-static read_pcm(string: str) → dict[source]
                          
+static read_pcm(string: str) → dict[source]
 
                          Read pcm parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -555,7 +555,7 @@ 
                          Submodules
 
                          
-static read_pcm_nonels(string: str) → dict[source]
                          
+static read_pcm_nonels(string: str) → dict[source]
 
                          Read pcm_nonels parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -569,7 +569,7 @@ 
                          Submodules
 
                          
-static read_plots(string: str) → dict[source]
                          
+static read_plots(string: str) → dict[source]
 
                          Read plots parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -583,7 +583,7 @@ 
                          Submodules
 
                          
-static read_rem(string: str) → dict[source]
                          
+static read_rem(string: str) → dict[source]
 
                          Parse rem from string.
                          
 
                          
 
                          Parameters:
                          
@@ -597,7 +597,7 @@ 
                          Submodules
 
                          
-static read_scan(string: str) → dict[str, list][source]
                          
+static read_scan(string: str) → dict[str, list][source]
 
                          Read scan section from a string.
                          
 
                          
 
                          Parameters:
                          
@@ -611,7 +611,7 @@ 
                          Submodules
 
                          
-static read_smx(string: str) → dict[source]
                          
+static read_smx(string: str) → dict[source]
 
                          Read smx parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -625,7 +625,7 @@ 
                          Submodules
 
                          
-static read_solvent(string: str) → dict[source]
                          
+static read_solvent(string: str) → dict[source]
 
                          Read solvent parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -639,13 +639,13 @@ 
                          Submodules
 
                          
-static read_svp(string: str) → dict[source]
                          
+static read_svp(string: str) → dict[source]
 
                          Read svp parameters from string.
                          
 
                          
 
 
                          
 
                          
-static read_vdw(string: str) → tuple[str, dict][source]
                          
+static read_vdw(string: str) → tuple[str, dict][source]
 
                          Read van der Waals parameters from string.
                          
 
                          
 
                          Parameters:
                          
@@ -659,7 +659,7 @@ 
                          Submodules
 
                          
-static rem_template(rem: dict) → str[source]
                          
+static rem_template(rem: dict) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (rem) – 
                          
@@ -672,7 +672,7 @@ 
                          Submodules
 
                          
-static scan_template(scan: dict[str, list]) → str[source]
                          
+static scan_template(scan: dict[str, list]) → str[source]
 
                          
 
                          Parameters:
                          
 
                          scan (dict) – Dictionary with scan section information.
@@ -686,7 +686,7 @@ 
                          Submodules
 
                          
-static smx_template(smx: dict) → str[source]
                          
+static smx_template(smx: dict) → str[source]
 
                          
 
                          Parameters:
                          
 
                          () (smx) – 
                          
@@ -699,7 +699,7 @@ 
                          Submodules
 
                          
-static solvent_template(solvent: dict) → str[source]
                          
+static solvent_template(solvent: dict) → str[source]
 
                          Solvent template.
                          
 
                          
 
                          Parameters:
                          
@@ -713,7 +713,7 @@ 
                          Submodules
 
                          
-static svp_template(svp: dict) → str[source]
                          
+static svp_template(svp: dict) → str[source]
 
                          Template for the $svp section.
                          
 
                          
 
                          Parameters:
                          
@@ -738,7 +738,7 @@ 
                          Submodules
 
                          
-static van_der_waals_template(radii: dict[str, float], mode: str = 'atomic') → str[source]
                          
+static van_der_waals_template(radii: dict[str, float], mode: str = 'atomic') → str[source]
 
                          
 
                          Parameters:
                          
 
                            
@@ -761,7 +761,7 @@ 
                            Submodules
 
                            
-static write_multi_job_file(job_list: list[pymatgen.io.qchem.inputs.QCInput], filename: str)[source]
                            
+static write_multi_job_file(job_list: list[pymatgen.io.qchem.inputs.QCInput], filename: str)[source]
 
                            Write a multijob file.
                            
 
                            
 
                            Parameters:
                            
@@ -781,7 +781,7 @@ 
                            Submodules
 
                            
-class QCOutput(filename: str)[source]
                            
+class QCOutput(filename: str)[source]
 
                            Bases: MSONable
                            
 
                            Class to parse QChem output files.
                            
 
                            
@@ -791,7 +791,7 @@ 
                            Submodules
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -801,7 +801,7 @@ 
                            Submodules
 
                            
-static multiple_outputs_from_file(filename, keep_sub_files=True)[source]
                            
+static multiple_outputs_from_file(filename, keep_sub_files=True)[source]
 
                            Parses a QChem output file with multiple calculations
 # 1.) Separates the output into sub-files
                            
 
                            
@@ -816,7 +816,7 @@ 
                            Submodules
 
                            
-check_for_structure_changes(mol1: Molecule, mol2: Molecule) → str[source]
                            
+check_for_structure_changes(mol1: Molecule, mol2: Molecule) → str[source]
 
                            Compares connectivity of two molecules (using MoleculeGraph w/ OpenBabelNN).
 This function will work with two molecules with different atom orderings,
                            
 
                            
@@ -851,7 +851,7 @@ 
                            Submodules
 
                            
-get_percentage(line: str, orbital: str) → str[source]
                            
+get_percentage(line: str, orbital: str) → str[source]
 
                            Retrieve the percent character of an orbital.
                            
 
                            
 
                            Parameters:
                            
@@ -871,7 +871,7 @@ 
                            Submodules
 
                            
-jump_to_header(lines: list[str], header: str) → list[str][source]
                            
+jump_to_header(lines: list[str], header: str) → list[str][source]
 
                            Given a list of lines, truncate the start of the list so that the first line
 of the new list contains the header.
                            
 
                            
@@ -892,7 +892,7 @@ 
                            Submodules
 
                            
-nbo_parser(filename: str) → dict[str, list[pandas.core.frame.DataFrame]][source]
                            
+nbo_parser(filename: str) → dict[str, list[pandas.core.frame.DataFrame]][source]
 
                            Parse all the important sections of NBO output.
                            
 
                            
 
                            Parameters:
                            
@@ -909,7 +909,7 @@ 
                            Submodules
 
                            
-parse_hybridization_character(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
                            
+parse_hybridization_character(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
 
                            Parse the hybridization character section of NBO output.
                            
 
                            
 
                            Parameters:
                            
@@ -926,7 +926,7 @@ 
                            Submodules
 
                            
-parse_hyperbonds(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
                            
+parse_hyperbonds(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
 
                            Parse the natural populations section of NBO output.
                            
 
                            
 
                            Parameters:
                            
@@ -943,7 +943,7 @@ 
                            Submodules
 
                            
-parse_natural_populations(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
                            
+parse_natural_populations(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
 
                            Parse the natural populations section of NBO output.
                            
 
                            
 
                            Parameters:
                            
@@ -960,7 +960,7 @@ 
                            Submodules
 
                            
-parse_perturbation_energy(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
                            
+parse_perturbation_energy(lines: list[str]) → list[pandas.core.frame.DataFrame][source]
 
                            Parse the perturbation energy section of NBO output.
                            
 
                            
 
                            Parameters:
                            
@@ -977,7 +977,7 @@ 
                            Submodules
 
                            
-z_int(string: str) → int[source]
                            
+z_int(string: str) → int[source]
 
                            Convert string to integer.
 If string empty, return -1.
                            
 
                            
@@ -999,7 +999,7 @@ 
                            Submodules
 
                            
-class ForceSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                            
+class ForceSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a force (gradient) calculation.
                            
 
                            
@@ -1167,7 +1167,7 @@ 
                            Submodules
 
                            
-class FreqSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                            
+class FreqSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a frequency calculation.
                            
 
                            
@@ -1335,7 +1335,7 @@ 
                            Submodules
 
                            
-class OptSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                            
+class OptSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a geometry optimization.
                            
 
                            
@@ -1518,7 +1518,7 @@ 
                            Submodules
 
                            
-class PESScanSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic')[source]
                            
+class PESScanSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic')[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a potential energy surface scan (PES_SCAN) calculation,
 used primarily to identify possible transition states or to sample different
@@ -1618,7 +1618,7 @@ 
                            Submodules
 
                            
-class QChemDictSet(molecule: Molecule, job_type: str, basis_set: str, scf_algorithm: str, qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', extra_scf_print: bool = False)[source]
                            
+class QChemDictSet(molecule: Molecule, job_type: str, basis_set: str, scf_algorithm: str, qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', extra_scf_print: bool = False)[source]
 
                            Bases: QCInput
                            
 
                            Build a QCInput given all the various input parameters. Can be extended by standard implementations below.
                            
 
                            
@@ -1845,7 +1845,7 @@ 
                            Submodules
 
                            
-write(input_file: str)[source]
                            
+write(input_file: str)[source]
 
                            
 
                            Parameters:
                            
 
                            input_file (str) – Filename.
                            
@@ -1857,7 +1857,7 @@ 
                            Submodules
 
                            
-class SinglePointSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, extra_scf_print: bool = False, overwrite_inputs: dict | None = None)[source]
                            
+class SinglePointSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, extra_scf_print: bool = False, overwrite_inputs: dict | None = None)[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a single point calculation.
                            
 
                            
@@ -2064,7 +2064,7 @@ 
                            Submodules
 
                            
-class TransitionStateSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, overwrite_inputs: dict | None = None, vdw_mode='atomic')[source]
                            
+class TransitionStateSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, overwrite_inputs: dict | None = None, vdw_mode='atomic')[source]
 
                            Bases: QChemDictSet
                            
 
                            QChemDictSet for a transition-state search.
                            
 
                            
@@ -2157,7 +2157,7 @@ 
                            Submodules
 
                            
-lower_and_check_unique(dict_to_check)[source]
                            
+lower_and_check_unique(dict_to_check)[source]
 
                            Takes a dictionary and makes all the keys lower case. Also converts all numeric
 values (floats, ints) to str and replaces “jobtype” with “job_type” just so that
 key specifically can be called elsewhere without ambiguity. Finally, ensures that
@@ -2182,7 +2182,7 @@ 
                            Submodules
 
                            
-process_parsed_HESS(hess_data)[source]
                            
+process_parsed_HESS(hess_data)[source]
 
                            Takes the information contained in a HESS file and converts it into
 the format of the machine-readable 132.0 file which can be printed
 out to be read into subsequent optimizations.
                            
@@ -2190,14 +2190,14 @@ 
                            Submodules
 
                            
-process_parsed_coords(coords)[source]
                            
+process_parsed_coords(coords)[source]
 
                            Takes a set of parsed coordinates, which come as an array of strings,
 and returns a numpy array of floats.
                            
 
                            
 
 
                            
 
                            
-process_parsed_fock_matrix(fock_matrix)[source]
                            
+process_parsed_fock_matrix(fock_matrix)[source]
 
                            The Fock matrix is parsed as a list, while it should actually be
 a square matrix, this function takes the list of finds the right dimensions
 in order to reshape the matrix.
                            
@@ -2205,13 +2205,13 @@ 
                            Submodules
 
                            
-read_matrix_pattern(header_pattern, footer_pattern, elements_pattern, text, postprocess=<class 'str'>)[source]
                            
+read_matrix_pattern(header_pattern, footer_pattern, elements_pattern, text, postprocess=<class 'str'>)[source]
 
                            Parse a matrix to get the quantities in a numpy array.
                            
 
                            
 
 
                            
 
                            
-read_pattern(text_str, patterns, terminate_on_match=False, postprocess=<class 'str'>)[source]
                            
+read_pattern(text_str, patterns, terminate_on_match=False, postprocess=<class 'str'>)[source]
 
                            General pattern reading on an input string.
                            
 
                            
 
                            Parameters:
                            
@@ -2238,7 +2238,7 @@ 
                            Submodules
 
                            
-read_table_pattern(text_str, header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=False)[source]
                            
+read_table_pattern(text_str, header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=False)[source]
 
                            Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.
                            
diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html
index 5d568d2cbe2..54cfd88a961 100644
--- a/docs/pymatgen.io.vasp.html
+++ b/docs/pymatgen.io.vasp.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.io.vasp package — pymatgen 2023.7.14 documentation
+  pymatgen.io.vasp package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                            
-                2023.7.14
+                2023.7.17
               
                            
 
                            
   
@@ -129,13 +129,13 @@ 
                            Submodules
 
                            
-class VaspDoc[source]
                            
+class VaspDoc[source]
 
                            Bases: object
                            
 
                            A VASP documentation helper.
                            
 
                            Init for VaspDoc.
                            
 
                            
 
                            
-classmethod get_help(tag, fmt='text')[source]
                            
+classmethod get_help(tag, fmt='text')[source]
 
                            Get help on a VASP tag.
                            
 
                            
 
                            Parameters:
                            
@@ -149,13 +149,13 @@ 
                            Submodules
 
                            
-classmethod get_incar_tags()[source]
                            
+classmethod get_incar_tags()[source]
 
                            Returns: All incar tags.
                            
 
                            
 
 
                            
 
                            
-print_help(tag)[source]
                            
+print_help(tag)[source]
 
                            Print the help for a TAG.
                            
 
                            
 
                            Parameters:
                            
@@ -166,7 +166,7 @@ 
                            Submodules
 
                            
-print_jupyter_help(tag)[source]
                            
+print_jupyter_help(tag)[source]
 
                            Display HTML help in ipython notebook.
                            
 
                            
 
                            Parameters:
                            
@@ -184,14 +184,14 @@ 
                            Submodules
 
                            
-exception BadIncarWarning[source]
                            
+exception BadIncarWarning[source]
 
                            Bases: UserWarning
                            
 
                            Warning class for bad Incar parameters.
                            
 
                            
 
 
                            
 
                            
-class Incar(params: dict[str, Any] | None = None)[source]
                            
+class Incar(params: dict[str, Any] | None = None)[source]
 
                            Bases: dict, MSONable
                            
 
                            INCAR object for reading and writing INCAR files. Essentially consists of
 a dictionary with some helper functions.
                            
@@ -203,7 +203,7 @@ 
                            Submodules
 
                            
-as_dict() → dict[source]
                            
+as_dict() → dict[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -213,7 +213,7 @@ 
                            Submodules
 
                            
-check_params()[source]
                            
+check_params()[source]
 
                            Raises a warning for nonsensical or non-existent INCAR tags and
 parameters. If a keyword doesn’t exist (e.g. there’s a typo in a
 keyword), your calculation will still run, however VASP will ignore the
@@ -222,7 +222,7 @@ 
                            Submodules
 
                            
-diff(other: Incar) → dict[str, dict[str, Any]][source]
                            
+diff(other: Incar) → dict[str, dict[str, Any]][source]
 
                            Diff function for Incar. Compares two Incars and indicates which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.
                            
@@ -244,7 +244,7 @@ 
                            Submodules
 
                            
-classmethod from_dict(d) → Incar[source]
                            
+classmethod from_dict(d) → Incar[source]
 
                            
 
                            Parameters:
                            
 
                            d – Dict representation.
                            
@@ -257,7 +257,7 @@ 
                            Submodules
 
                            
-static from_file(filename: PathLike) → Incar[source]
                            
+static from_file(filename: PathLike) → Incar[source]
 
                            Reads an Incar object from a file.
                            
 
                            
 
                            Parameters:
                            
@@ -270,8 +270,8 @@ 
                            Submodules
-
                            
-static from_string(string: str) → Incar[source]
                            
+
                            
+static from_str(string: str) → Incar[source]
                            
 
                            Reads an Incar object from a string.
                            
 
                            
 
                            Parameters:
                            
@@ -283,9 +283,16 @@ 
                            Submodules
+
                            
+from_string(*args, **kwargs)[source]
                            
+
                            from_string is deprecated!
+Use from_str instead
                            
+
                            
+
 
                            
 
                            
-get_string(sort_keys: bool = False, pretty: bool = False) → str[source]
                            
+get_string(sort_keys: bool = False, pretty: bool = False) → str[source]
 
                            Returns a string representation of the INCAR. The reason why this
 method is different from the __str__ method is to provide options for
 pretty printing.
                            
@@ -303,7 +310,7 @@ 
                            Submodules
 
                            
-static proc_val(key: str, val: Any)[source]
                            
+static proc_val(key: str, val: Any)[source]
 
                            Static helper method to convert INCAR parameters to proper types, e.g.,
 integers, floats, lists, etc.
                            
 
                            
@@ -318,7 +325,7 @@ 
                            Submodules
 
                            
-write_file(filename: PathLike)[source]
                            
+write_file(filename: PathLike)[source]
 
                            Write Incar to a file.
                            
 
                            
 
                            Parameters:
                            
@@ -331,7 +338,7 @@ 
                            Submodules
 
                            
-class Kpoints(comment: str = 'Default gamma', num_kpts: int = 0, style: Kpoints_supported_modes = Kpoints_supported_modes.Gamma, kpts: Sequence[float | int | Sequence] = ((1, 1, 1),), kpts_shift: tuple[float, float, float] = (0, 0, 0), kpts_weights=None, coord_type=None, labels=None, tet_number: int = 0, tet_weight: float = 0, tet_connections=None)[source]
                            
+class Kpoints(comment: str = 'Default gamma', num_kpts: int = 0, style: KpointsSupportedModes = KpointsSupportedModes.Gamma, kpts: Sequence[float | int | Sequence] = ((1, 1, 1),), kpts_shift: tuple[float, float, float] = (0, 0, 0), kpts_weights=None, coord_type=None, labels=None, tet_number: int = 0, tet_weight: float = 0, tet_connections=None)[source]
 
                            Bases: MSONable
                            
 
                            KPOINT reader/writer.
                            
 
                            Highly flexible constructor for Kpoints object. The flexibility comes
@@ -377,7 +384,7 @@ 
                            Submodules
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -387,7 +394,7 @@ 
                            Submodules
 
                            
-static automatic(subdivisions)[source]
                            
+static automatic(subdivisions)[source]
 
                            Convenient static constructor for a fully automatic Kpoint grid, with
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -405,7 +412,7 @@ 
                            Submodules
 
                            
-static automatic_density(structure: Structure, kppa: float, force_gamma: bool = False)[source]
                            
+static automatic_density(structure: Structure, kppa: float, force_gamma: bool = False)[source]
 
                            Returns an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and
 Monkhorst-Pack grids otherwise.
                            
@@ -431,7 +438,7 @@ 
                            Submodules
 
                            
-static automatic_density_by_lengths(structure: Structure, length_densities: Sequence[float], force_gamma: bool = False)[source]
                            
+static automatic_density_by_lengths(structure: Structure, length_densities: Sequence[float], force_gamma: bool = False)[source]
 
                            Returns an automatic Kpoint object based on a structure and a k-point
 density normalized by lattice constants.
                            
 
                            
@@ -460,7 +467,7 @@ 
                            Submodules
 
                            
-static automatic_density_by_vol(structure: Structure, kppvol: int, force_gamma: bool = False) → Kpoints[source]
                            
+static automatic_density_by_vol(structure: Structure, kppvol: int, force_gamma: bool = False) → Kpoints[source]
 
                            Returns an automatic Kpoint object based on a structure and a kpoint
 density per inverse Angstrom^3 of reciprocal cell.
                            
 
                            
@@ -483,7 +490,7 @@ 
                            Submodules
 
                            
-static automatic_gamma_density(structure: Structure, kppa: float)[source]
                            
+static automatic_gamma_density(structure: Structure, kppa: float)[source]
 
                            Returns an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes always. For GW.
                            
 
                            
@@ -503,7 +510,7 @@ 
                            Submodules
 
                            
-static automatic_linemode(divisions, ibz)[source]
                            
+static automatic_linemode(divisions, ibz)[source]
 
                            Convenient static constructor for a KPOINTS in mode line_mode.
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -523,7 +530,7 @@ 
                            Submodules
 
                            
-classmethod from_dict(d)[source]
                            
+classmethod from_dict(d)[source]
 
                            
 
                            Parameters:
                            
 
                            d – Dict representation.
                            
@@ -536,7 +543,7 @@ 
                            Submodules
 
                            
-static from_file(filename)[source]
                            
+static from_file(filename)[source]
 
                            Reads a Kpoints object from a KPOINTS file.
                            
 
                            
 
                            Parameters:
                            
@@ -549,8 +556,8 @@ 
                            Submodules
-
                            
-static from_string(string)[source]
                            
+
                            
+static from_str(string)[source]
                            
 
                            Reads a Kpoints object from a KPOINTS string.
                            
 
                            
 
                            Parameters:
                            
@@ -562,9 +569,16 @@ 
                            Submodules
+
                            
+from_string(*args, **kwargs)[source]
                            
+
                            from_string is deprecated!
+Use from_str instead
                            
+
                            
+
 
                            
 
                            
-static gamma_automatic(kpts: tuple[int, int, int] = (1, 1, 1), shift: tuple[float, float, float] = (0, 0, 0))[source]
                            
+static gamma_automatic(kpts: tuple[int, int, int] = (1, 1, 1), shift: tuple[float, float, float] = (0, 0, 0))[source]
 
                            Convenient static constructor for an automatic Gamma centered Kpoint
 grid.
                            
 
                            
@@ -583,7 +597,7 @@ 
                            Submodules
 
                            
-static monkhorst_automatic(kpts: tuple[int, int, int] = (2, 2, 2), shift: tuple[float, float, float] = (0, 0, 0))[source]
                            
+static monkhorst_automatic(kpts: tuple[int, int, int] = (2, 2, 2), shift: tuple[float, float, float] = (0, 0, 0))[source]
 
                            Convenient static constructor for an automatic Monkhorst pack Kpoint
 grid.
                            
 
                            
@@ -602,7 +616,7 @@ 
                            Submodules
 
                            
-property style[source]
                            
+property style[source]
 
                            Style for kpoint generation. One of Kpoints_supported_modes
 enum.
                            
 
                            
@@ -614,13 +628,13 @@ 
                            Submodules
 
                            
-supported_modes[source]
                            
-
                            alias of Kpoints_supported_modes
                            
+supported_modes[source]
+
                            alias of KpointsSupportedModes
                            
 
                            
 
 
                            
 
                            
-write_file(filename)[source]
                            
+write_file(filename)[source]
 
                            Write Kpoints to a file.
                            
 
                            
 
                            Parameters:
                            
@@ -632,43 +646,43 @@ 
                            Submodules
-
                            
-class Kpoints_supported_modes(value)[source]
                            
+
                            
+class KpointsSupportedModes(value)[source]
                            
 
                            Bases: Enum
                            
 
                            Enum type of all supported modes for Kpoint generation.
                            
 
                            
-
                            
-Automatic = 0[source]
                            
+
                            
+Automatic = 0[source]
                            
 
                            
 
 
                            
-
                            
-Cartesian = 4[source]
                            
+
                            
+Cartesian = 4[source]
                            
 
                            
 
 
                            
-
                            
-Gamma = 1[source]
                            
+
                            
+Gamma = 1[source]
                            
 
                            
 
 
                            
-
                            
-Line_mode = 3[source]
                            
+
                            
+Line_mode = 3[source]
                            
 
                            
 
 
                            
-
                            
-Monkhorst = 2[source]
                            
+
                            
+Monkhorst = 2[source]
                            
 
                            
 
 
                            
-
                            
-Reciprocal = 5[source]
                            
+
                            
+Reciprocal = 5[source]
                            
 
                            
 
 
                            
-
                            
-static from_string(s: str) → Kpoints_supported_modes[source]
                            
+
                            
+static from_str(s: str) → KpointsSupportedModes[source]
                            
 
                            
 
                            Parameters:
                            
 
                            s – String
                            
@@ -679,40 +693,47 @@ 
                            Submodules
+
                            
+from_string(*args, **kwargs)[source]
                            
+
                            from_string is deprecated!
+Use from_str instead
                            
+
                            
+
 
                            
 
 
                            
 
                            
-class Orbital(n, l, j, E, occ)[source]
                            
+class Orbital(n, l, j, E, occ)[source]
 
                            Bases: tuple
                            
 
                            Create new instance of Orbital(n, l, j, E, occ)
                            
 
                            
 
                            
-E[source]
                            
+E[source]
 
                            Alias for field number 3
                            
 
                            
 
 
                            
 
                            
-j[source]
                            
+j[source]
 
                            Alias for field number 2
                            
 
                            
 
 
                            
 
                            
-l[source]
                            
+l[source]
 
                            Alias for field number 1
                            
 
                            
 
 
                            
 
                            
-n[source]
                            
+n[source]
 
                            Alias for field number 0
                            
 
                            
 
 
                            
 
                            
-occ[source]
                            
+occ[source]
 
                            Alias for field number 4
                            
 
                            
 
@@ -720,42 +741,42 @@ 
                            Submodules
 
                            
-class OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)[source]
                            
+class OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)[source]
 
                            Bases: tuple
                            
 
                            Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)
                            
 
                            
 
                            
-E[source]
                            
+E[source]
 
                            Alias for field number 1
                            
 
                            
 
 
                            
 
                            
-Rcut[source]
                            
+Rcut[source]
 
                            Alias for field number 3
                            
 
                            
 
 
                            
 
                            
-Rcut2[source]
                            
+Rcut2[source]
 
                            Alias for field number 5
                            
 
                            
 
 
                            
 
                            
-Type[source]
                            
+Type[source]
 
                            Alias for field number 2
                            
 
                            
 
 
                            
 
                            
-Type2[source]
                            
+Type2[source]
 
                            Alias for field number 4
                            
 
                            
 
 
                            
 
                            
-l[source]
                            
+l[source]
 
                            Alias for field number 0
                            
 
                            
 
@@ -763,47 +784,47 @@ 
                            Submodules
 
                            
-class Poscar(structure: Structure, comment: str | None = None, selective_dynamics: ArrayLike | None = None, true_names: bool = True, velocities: ArrayLike | None = None, predictor_corrector: ArrayLike | None = None, predictor_corrector_preamble: str | None = None, sort_structure: bool = False)[source]
                            
+class Poscar(structure: Structure, comment: str | None = None, selective_dynamics: ArrayLike | None = None, true_names: bool = True, velocities: ArrayLike | None = None, predictor_corrector: ArrayLike | None = None, predictor_corrector_preamble: str | None = None, sort_structure: bool = False)[source]
 
                            Bases: MSONable
                            
 
                            Object for representing the data in a POSCAR or CONTCAR file.
 Please note that this current implementation. Most attributes can be set
 directly.
                            
 
                            
 
                            
-structure[source]
                            
+structure[source]
 
                            Associated Structure.
                            
 
                            
 
 
                            
 
                            
-comment[source]
                            
+comment[source]
 
                            Optional comment string.
                            
 
                            
 
 
                            
 
                            
-true_names[source]
                            
+true_names[source]
 
                            Boolean indication whether Poscar contains actual real names parsed
 from either a POTCAR or the POSCAR itself.
                            
 
                            
 
 
                            
 
                            
-selective_dynamics[source]
                            
+selective_dynamics[source]
 
                            Selective dynamics attribute for each site if available. A Nx3 array of
 booleans.
                            
 
                            
 
 
                            
 
                            
-velocities[source]
                            
+velocities[source]
 
                            Velocities for each site (typically read in from a CONTCAR). A Nx3
 array of floats.
                            
 
                            
 
 
                            
 
                            
-predictor_corrector[source]
                            
+predictor_corrector[source]
 
                            Predictor corrector coordinates and derivatives for each site; i.e.
 a list of three 1x3 arrays for each site (typically read in from a MD
 CONTCAR).
                            
@@ -811,7 +832,7 @@ 
                            Submodules
 
                            
-predictor_corrector_preamble[source]
                            
+predictor_corrector_preamble[source]
 
                            Predictor corrector preamble contains the predictor-corrector key,
 POTIM, and thermostat parameters that precede the site-specic predictor
 corrector data in MD CONTCAR
                            
@@ -819,7 +840,7 @@ 
                            Submodules
 
                            
-temperature[source]
                            
+temperature[source]
 
                            Temperature of velocity Maxwell-Boltzmann initialization. Initialized
 to -1 (MB hasn”t been performed).
                            
 
                            
@@ -849,7 +870,7 @@ 
                            Submodules
 
                            
-as_dict() → dict[source]
                            
+as_dict() → dict[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -859,7 +880,7 @@ 
                            Submodules
 
                            
-classmethod from_dict(d: dict) → Poscar[source]
                            
+classmethod from_dict(d: dict) → Poscar[source]
 
                            
 
                            Parameters:
                            
 
                            d – Dict representation.
                            
@@ -872,7 +893,7 @@ 
                            Submodules
 
                            
-static from_file(filename, check_for_POTCAR=True, read_velocities=True) → Poscar[source]
                            
+static from_file(filename, check_for_POTCAR=True, read_velocities=True) → Poscar[source]
 
                            Reads a Poscar from a file.
                            
 
                            The code will try its best to determine the elements in the POSCAR in
 the following order:
                            
@@ -906,8 +927,8 @@ 
                            Submodules
-
                            
-static from_string(data, default_names=None, read_velocities=True)[source]
                            
+
                            
+static from_str(data, default_names=None, read_velocities=True)[source]
                            
 
                            Reads a Poscar from a string.
                            
 
                            The code will try its best to determine the elements in the POSCAR in
 the following order:
                            
@@ -939,9 +960,16 @@ 
                            Submodules
+
                            
+classmethod from_string(*args, **kwargs)[source]
                            
+
                            from_string is deprecated!
+Use from_str instead
                            
+
                            
+
 
                            
 
                            
-get_string(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]
                            
+get_string(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]
 
                            Returns a string to be written as a POSCAR file. By default, site
 symbols are written, which means compatibility is for vasp >= 5.
                            
 
                            
@@ -966,26 +994,26 @@ 
                            Submodules
 
                            
-property natoms[source]
                            
+property natoms[source]
 
                            Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in vasp 5+ POSCAR or the 6th line in vasp 4 POSCAR.
                            
 
                            
 
 
                            
 
                            
-property predictor_corrector[source]
                            
+property predictor_corrector[source]
 
                            Predictor corrector in Poscar.
                            
 
                            
 
 
                            
 
                            
-property selective_dynamics[source]
                            
+property selective_dynamics[source]
 
                            Selective dynamics in Poscar.
                            
 
                            
 
 
                            
 
                            
-set_temperature(temperature: float)[source]
                            
+set_temperature(temperature: float)[source]
 
                            Initializes the velocities based on Maxwell-Boltzmann distribution.
 Removes linear, but not angular drift (same as VASP).
                            
 
                            Scales the energies to the exact temperature (microcanonical ensemble)
@@ -1002,20 +1030,20 @@ 
                            Submodules
 
                            
-property site_symbols[source]
                            
+property site_symbols[source]
 
                            Sequence of symbols associated with the Poscar. Similar to 6th line in
 vasp 5+ POSCAR.
                            
 
                            
 
 
                            
 
                            
-property velocities[source]
                            
+property velocities[source]
 
                            Velocities in Poscar.
                            
 
                            
 
 
                            
 
                            
-write_file(filename: PathLike, **kwargs)[source]
                            
+write_file(filename: PathLike, **kwargs)[source]
 
                            Writes POSCAR to a file. The supported kwargs are the same as those for
 the Poscar.get_string method and are passed through directly.
                            
 
                            
@@ -1024,7 +1052,7 @@ 
                            Submodules
 
                            
-class Potcar(symbols=None, functional=None, sym_potcar_map=None)[source]
                            
+class Potcar(symbols=None, functional=None, sym_potcar_map=None)[source]
 
                            Bases: list, MSONable
                            
 
                            Object for reading and writing POTCAR files for calculations. Consists of a
 list of PotcarSingle.
                            
@@ -1048,12 +1076,12 @@ 
                            Submodules
 
                            
-FUNCTIONAL_CHOICES = ('PBE', 'PBE_52', 'PBE_54', 'LDA', 'LDA_52', 'LDA_54', 'PW91', 'LDA_US', 'PW91_US', 'Perdew_Zunger81')[source]
                            
+FUNCTIONAL_CHOICES = ('PBE', 'PBE_52', 'PBE_54', 'LDA', 'LDA_52', 'LDA_54', 'PW91', 'LDA_US', 'PW91_US', 'Perdew_Zunger81')[source]
 
                            
 
 
                            
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict representation
                            
@@ -1063,7 +1091,7 @@ 
                            Submodules
 
                            
-classmethod from_dict(d)[source]
                            
+classmethod from_dict(d)[source]
 
                            
 
                            Parameters:
                            
 
                            d – Dict representation
                            
@@ -1076,7 +1104,7 @@ 
                            Submodules
 
                            
-static from_file(filename: str)[source]
                            
+static from_file(filename: str)[source]
 
                            Reads Potcar from file.
                            
 
                            
 
                            Parameters:
                            
@@ -1090,7 +1118,7 @@ 
                            Submodules
 
                            
-set_symbols(symbols, functional=None, sym_potcar_map=None)[source]
                            
+set_symbols(symbols, functional=None, sym_potcar_map=None)[source]
 
                            Initialize the POTCAR from a set of symbols. Currently, the POTCARs can
 be fetched from a location specified in .pmgrc.yaml. Use pmg config
 to add this setting.
                            
@@ -1111,19 +1139,19 @@ 
                            Submodules
 
                            
-property spec[source]
                            
+property spec[source]
 
                            Get the atomic symbols and hash of all the atoms in the POTCAR file.
                            
 
                            
 
 
                            
 
                            
-property symbols[source]
                            
+property symbols[source]
 
                            Get the atomic symbols of all the atoms in the POTCAR file.
                            
 
                            
 
 
                            
 
                            
-write_file(filename: str) → None[source]
                            
+write_file(filename: str) → None[source]
 
                            Write Potcar to a file.
                            
 
                            
 
                            Parameters:
                            
@@ -1136,19 +1164,19 @@ 
                            Submodules
 
                            
-class PotcarSingle(data, symbol=None)[source]
                            
+class PotcarSingle(data, symbol=None)[source]
 
                            Bases: object
                            
 
                            Object for a single POTCAR. The builder assumes the POTCAR contains
 the complete untouched data in “data” as a string and a dict of keywords.
                            
 
                            
 
                            
-data[source]
                            
+data[source]
 
                            POTCAR data as a string.
                            
 
                            
 
 
                            
 
                            
-keywords[source]
                            
+keywords[source]
 
                            Keywords parsed from the POTCAR as a dict. All keywords are also
 accessible as attributes in themselves. E.g., potcar.enmax,
 potcar.encut, etc.
                            
@@ -1170,13 +1198,13 @@ 
                            Submodules
 
                            
-property atomic_no: int[source]
                            
+property atomic_no: int[source]
 
                            Attempt to return the atomic number based on the VRHFIN keyword.
                            
 
                            
 
 
                            
 
                            
-property electron_configuration[source]
                            
+property electron_configuration[source]
 
                            Electronic configuration of the PotcarSingle.
                            
 
                            
 
                            Type:
                            
@@ -1187,13 +1215,13 @@ 
                            Submodules
 
                            
-property element[source]
                            
+property element[source]
 
                            Attempt to return the atomic symbol based on the VRHFIN keyword.
                            
 
                            
 
 
                            
 
                            
-static from_file(filename: str) → PotcarSingle[source]
                            
+static from_file(filename: str) → PotcarSingle[source]
 
                            Reads PotcarSingle from file.
                            
 
                            
 
                            Parameters:
                            
@@ -1207,7 +1235,7 @@ 
                            Submodules
 
                            
-static from_symbol_and_functional(symbol: str, functional: str | None = None)[source]
                            
+static from_symbol_and_functional(symbol: str, functional: str | None = None)[source]
 
                            Makes a PotcarSingle from a symbol and functional.
                            
 
                            
 
                            Parameters:
                            
@@ -1224,7 +1252,7 @@ 
                            Submodules
 
                            
-property functional[source]
                            
+property functional[source]
 
                            Functional associated with PotcarSingle.
                            
 
                            
 
                            Type:
                            
@@ -1235,7 +1263,7 @@ 
                            Submodules
 
                            
-property functional_class[source]
                            
+property functional_class[source]
 
                            Functional class associated with PotcarSingle.
                            
 
                            
 
                            Type:
                            
@@ -1246,17 +1274,17 @@ 
                            Submodules
 
                            
-functional_dir = {'LDA': 'POT_LDA_PAW', 'LDA_52': 'POT_LDA_PAW_52', 'LDA_54': 'POT_LDA_PAW_54', 'LDA_US': 'POT_LDA_US', 'PBE': 'POT_GGA_PAW_PBE', 'PBE_52': 'POT_GGA_PAW_PBE_52', 'PBE_54': 'POT_GGA_PAW_PBE_54', 'PW91': 'POT_GGA_PAW_PW91', 'PW91_US': 'POT_GGA_US_PW91', 'Perdew_Zunger81': 'POT_LDA_PAW'}[source]
                            
+functional_dir = {'LDA': 'POT_LDA_PAW', 'LDA_52': 'POT_LDA_PAW_52', 'LDA_54': 'POT_LDA_PAW_54', 'LDA_US': 'POT_LDA_US', 'PBE': 'POT_GGA_PAW_PBE', 'PBE_52': 'POT_GGA_PAW_PBE_52', 'PBE_54': 'POT_GGA_PAW_PBE_54', 'PW91': 'POT_GGA_PAW_PW91', 'PW91_US': 'POT_GGA_US_PW91', 'Perdew_Zunger81': 'POT_LDA_PAW'}[source]
 
                            
 
 
                            
 
                            
-functional_tags = {'91': {'class': 'GGA', 'name': 'PW91'}, 'am': {'class': 'GGA', 'name': 'AM05'}, 'ca': {'class': 'LDA', 'name': 'Perdew-Zunger81'}, 'hl': {'class': 'LDA', 'name': 'Hedin-Lundquist'}, 'lm': {'class': 'GGA', 'name': 'Langreth-Mehl-Hu'}, 'pb': {'class': 'GGA', 'name': 'Perdew-Becke'}, 'pe': {'class': 'GGA', 'name': 'PBE'}, 'ps': {'class': 'GGA', 'name': 'PBEsol'}, 'pw': {'class': 'GGA', 'name': 'PW86'}, 'rp': {'class': 'GGA', 'name': 'revPBE'}, 'wi': {'class': 'LDA', 'name': 'Wigner Interpolation'}}[source]
                            
+functional_tags = {'91': {'class': 'GGA', 'name': 'PW91'}, 'am': {'class': 'GGA', 'name': 'AM05'}, 'ca': {'class': 'LDA', 'name': 'Perdew-Zunger81'}, 'hl': {'class': 'LDA', 'name': 'Hedin-Lundquist'}, 'lm': {'class': 'GGA', 'name': 'Langreth-Mehl-Hu'}, 'pb': {'class': 'GGA', 'name': 'Perdew-Becke'}, 'pe': {'class': 'GGA', 'name': 'PBE'}, 'ps': {'class': 'GGA', 'name': 'PBEsol'}, 'pw': {'class': 'GGA', 'name': 'PW86'}, 'rp': {'class': 'GGA', 'name': 'revPBE'}, 'wi': {'class': 'LDA', 'name': 'Wigner Interpolation'}}[source]
 
                            
 
 
                            
 
                            
-get_potcar_file_hash()[source]
                            
+get_potcar_file_hash()[source]
 
                            Computes a md5 hash of the entire PotcarSingle.
                            
 
                            This hash corresponds to the md5 hash of the POTCAR file itself.
                            
 
                            
@@ -1268,7 +1296,7 @@ 
                            Submodules
 
                            
-get_potcar_hash()[source]
                            
+get_potcar_hash()[source]
 
                            Computes a md5 hash of the metadata defining the PotcarSingle.
                            
 
                            
 
                            Returns:
                            
@@ -1279,7 +1307,7 @@ 
                            Submodules
 
                            
-get_sha256_file_hash()[source]
                            
+get_sha256_file_hash()[source]
 
                            Computes a SHA256 hash of the PotcarSingle EXCLUDING lines starting with ‘SHA256’ and ‘CPRY’.
                            
 
                            This hash corresponds to the sha256 hash printed in the header of modern POTCAR files.
                            
 
                            
@@ -1291,7 +1319,7 @@ 
                            Submodules
 
                            
-identify_potcar(mode: Literal['data', 'file'] = 'data')[source]
                            
+identify_potcar(mode: Literal['data', 'file'] = 'data')[source]
 
                            Identify the symbol and compatible functionals associated with this PotcarSingle.
                            
 
                            This method checks the md5 hash of either the POTCAR metadadata (PotcarSingle.hash)
 or the entire POTCAR file (PotcarSingle.file_hash) against a database
@@ -1317,7 +1345,7 @@ 
                            Submodules
 
                            
-property nelectrons[source]
                            
+property nelectrons[source]
 
                            Number of electrons
                            
 
                            
 
                            Type:
                            
@@ -1328,12 +1356,12 @@ 
                            Submodules
 
                            
-parse_functions = {'COPYR': <function _parse_string>, 'DEXC': <function _parse_float>, 'EATOM': <function _parse_float>, 'EAUG': <function _parse_float>, 'EMMIN': <function _parse_float>, 'ENMAX': <function _parse_float>, 'ENMIN': <function _parse_float>, 'GGA': <function _parse_list>, 'ICORE': <function _parse_int>, 'IUNSCR': <function _parse_int>, 'LCOR': <function _parse_bool>, 'LEXCH': <function _parse_string>, 'LPAW': <function _parse_bool>, 'LULTRA': <function _parse_bool>, 'LUNSCR': <function _parse_bool>, 'NDATA': <function _parse_int>, 'POMASS': <function _parse_float>, 'QCUT': <function _parse_float>, 'QGAM': <function _parse_float>, 'RAUG': <function _parse_float>, 'RCLOC': <function _parse_float>, 'RCORE': <function _parse_float>, 'RDEP': <function _parse_float>, 'RDEPT': <function _parse_float>, 'RMAX': <function _parse_float>, 'RPACOR': <function _parse_float>, 'RRKJ': <function _parse_list>, 'RWIGS': <function _parse_float>, 'SHA256': <function _parse_string>, 'STEP': <function _parse_list>, 'TITEL': <function _parse_string>, 'VRHFIN': <function _parse_string>, 'ZVAL': <function _parse_float>}[source]
                            
+parse_functions = {'COPYR': <function _parse_string>, 'DEXC': <function _parse_float>, 'EATOM': <function _parse_float>, 'EAUG': <function _parse_float>, 'EMMIN': <function _parse_float>, 'ENMAX': <function _parse_float>, 'ENMIN': <function _parse_float>, 'GGA': <function _parse_list>, 'ICORE': <function _parse_int>, 'IUNSCR': <function _parse_int>, 'LCOR': <function _parse_bool>, 'LEXCH': <function _parse_string>, 'LPAW': <function _parse_bool>, 'LULTRA': <function _parse_bool>, 'LUNSCR': <function _parse_bool>, 'NDATA': <function _parse_int>, 'POMASS': <function _parse_float>, 'QCUT': <function _parse_float>, 'QGAM': <function _parse_float>, 'RAUG': <function _parse_float>, 'RCLOC': <function _parse_float>, 'RCORE': <function _parse_float>, 'RDEP': <function _parse_float>, 'RDEPT': <function _parse_float>, 'RMAX': <function _parse_float>, 'RPACOR': <function _parse_float>, 'RRKJ': <function _parse_list>, 'RWIGS': <function _parse_float>, 'SHA256': <function _parse_string>, 'STEP': <function _parse_list>, 'TITEL': <function _parse_string>, 'VRHFIN': <function _parse_string>, 'ZVAL': <function _parse_float>}[source]
 
                            
 
 
                            
 
                            
-property potential_type: str[source]
                            
+property potential_type: str[source]
 
                            Type of PSP. E.g., US, PAW, etc.
                            
 
                            
 
                            Type:
                            
@@ -1344,7 +1372,7 @@ 
                            Submodules
 
                            
-property symbol[source]
                            
+property symbol[source]
 
                            The POTCAR symbol, e.g. W_pv
                            
 
                            
 
                            Type:
                            
@@ -1355,7 +1383,7 @@ 
                            Submodules
 
                            
-verify_potcar() → tuple[bool, bool][source]
                            
+verify_potcar() → tuple[bool, bool][source]
 
                            Attempts to verify the integrity of the POTCAR data.
                            
 
                            This method checks the whole file (removing only the SHA256
 metadata) against the SHA256 hash in the header if this is found.
@@ -1372,7 +1400,7 @@ 
                            Returns:
 
                            
-write_file(filename: str) → None[source]
                            
+write_file(filename: str) → None[source]
 
                            Writes PotcarSingle to a file.
 :param filename: Filename.
                            
 
                            
@@ -1381,14 +1409,14 @@ 
                            Returns:
 
                            
-exception UnknownPotcarWarning[source]
                            
+exception UnknownPotcarWarning[source]
 
                            Bases: UserWarning
                            
 
                            Warning raised when POTCAR hashes do not pass validation.
                            
 
                            
 
 
                            
 
                            
-class VaspInput(incar, kpoints, poscar, potcar, optional_files=None, **kwargs)[source]
                            
+class VaspInput(incar, kpoints, poscar, potcar, optional_files=None, **kwargs)[source]
 
                            Bases: dict, MSONable
                            
 
                            Class to contain a set of vasp input objects corresponding to a run.
                            
 
                            Initializes a VaspInput object with the given input files.
                            
@@ -1408,7 +1436,7 @@ 
                            Returns:
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -1418,7 +1446,7 @@ 
                            Returns:
 
                            
-classmethod from_dict(d)[source]
                            
+classmethod from_dict(d)[source]
 
                            
 
                            Parameters:
                            
 
                            d – Dict representation.
                            
@@ -1431,7 +1459,7 @@ 
                            Returns:
 
                            
-static from_directory(input_dir, optional_files=None)[source]
                            
+static from_directory(input_dir, optional_files=None)[source]
 
                            Read in a set of VASP input from a directory. Note that only the
 standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless
 optional_filenames is specified.
                            
@@ -1449,7 +1477,7 @@ 
                            Returns:
 
                            
-run_vasp(run_dir: PathLike = '.', vasp_cmd: list | None = None, output_file: PathLike = 'vasp.out', err_file: PathLike = 'vasp.err')[source]
                            
+run_vasp(run_dir: PathLike = '.', vasp_cmd: list | None = None, output_file: PathLike = 'vasp.out', err_file: PathLike = 'vasp.err')[source]
 
                            Write input files and run VASP.
                            
 
                            
 
                            Parameters:
                            
@@ -1466,7 +1494,7 @@ 
                            Returns:
 
                            
-write_input(output_dir='.', make_dir_if_not_present=True)[source]
                            
+write_input(output_dir='.', make_dir_if_not_present=True)[source]
 
                            Write VASP input to a directory.
                            
 
                            
 
                            Parameters:
                            
@@ -1488,7 +1516,7 @@ 
                            Returns:
 
                            
-class DielectricFunctionCalculator(cder_real: NDArray, cder_imag: NDArray, eigs: NDArray, kweights: NDArray, nedos: int, deltae: float, ismear: int, sigma: float, efermi: float, cshift: float, ispin: int, volume: float)[source]
                            
+class DielectricFunctionCalculator(cder_real: NDArray, cder_imag: NDArray, eigs: NDArray, kweights: NDArray, nedos: int, deltae: float, ismear: int, sigma: float, efermi: float, cshift: float, ispin: int, volume: float)[source]
 
                            Bases: MSONable
                            
 
                            Class for postprocessing VASP optical properties calculations.
                            
 
                            This objects helps load the different parameters from the vasprun.xml file but allows users to override
@@ -1512,49 +1540,49 @@ 
                            Returns:
 
                            
-property cder[source]
                            
+property cder[source]
 
                            Complex CDER from WAVEDER.
                            
 
                            
 
 
                            
 
                            
-cder_imag: NDArray[source]
                            
+cder_imag: NDArray[source]
 
                            
 
 
                            
 
                            
-cder_real: NDArray[source]
                            
+cder_real: NDArray[source]
 
                            
 
 
                            
 
                            
-cshift: float[source]
                            
+cshift: float[source]
 
                            
 
 
                            
 
                            
-deltae: float[source]
                            
+deltae: float[source]
 
                            
 
 
                            
 
                            
-efermi: float[source]
                            
+efermi: float[source]
 
                            
 
 
                            
 
                            
-eigs: NDArray[source]
                            
+eigs: NDArray[source]
 
                            
 
 
                            
 
                            
-classmethod from_directory(directory: Path | str)[source]
                            
+classmethod from_directory(directory: Path | str)[source]
 
                            Construct a DielectricFunction from a directory containing vasprun.xml and WAVEDER files.
                            
 
                            
 
 
                            
 
                            
-classmethod from_vasp_objects(vrun: Vasprun, waveder: Waveder)[source]
                            
+classmethod from_vasp_objects(vrun: Vasprun, waveder: Waveder)[source]
 
                            Construct a DielectricFunction from Vasprun, Kpoint, and Waveder objects.
                            
 
                            
 
                            Parameters:
                            
@@ -1569,7 +1597,7 @@ 
                            Returns:
 
                            
-get_epsilon(idir: int, jdir: int, efermi: float | None = None, nedos: int | None = None, deltae: float | None = None, ismear: int | None = None, sigma: float | None = None, cshift: float | None = None, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]
                            
+get_epsilon(idir: int, jdir: int, efermi: float | None = None, nedos: int | None = None, deltae: float | None = None, ismear: int | None = None, sigma: float | None = None, cshift: float | None = None, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]
 
                            Compute the frequency dependent dielectric function.
                            
 
                            
 
                            Parameters:
                            
@@ -1590,27 +1618,27 @@ 
                            Returns:
 
                            
-ismear: int[source]
                            
+ismear: int[source]
 
                            
 
 
                            
 
                            
-ispin: int[source]
                            
+ispin: int[source]
 
                            
 
 
                            
 
                            
-kweights: NDArray[source]
                            
+kweights: NDArray[source]
 
                            
 
 
                            
 
                            
-nedos: int[source]
                            
+nedos: int[source]
 
                            
 
 
                            
 
                            
-plot_weighted_transition_data(idir: int, jdir: int, mask: NDArray | None = None, min_val: float = 0.0)[source]
                            
+plot_weighted_transition_data(idir: int, jdir: int, mask: NDArray | None = None, min_val: float = 0.0)[source]
 
                            Data for plotting the weight matrix elements as a scatter plot.
                            
 
                            Since the computation of the final spectrum (especially the smearing part)
 is still fairly expensive.  This function can be used to check the values
@@ -1632,25 +1660,25 @@ 
                            Returns:
 
                            
-sigma: float[source]
                            
+sigma: float[source]
 
                            
 
 
                            
 
                            
-volume: float[source]
                            
+volume: float[source]
 
                            
 
 
                            
 
 
                            
 
                            
-delta_func(x, ismear)[source]
                            
+delta_func(x, ismear)[source]
 
                            Replication of VASP’s delta function.
                            
 
                            
 
 
                            
 
                            
-delta_methfessel_paxton(x, n)[source]
                            
+delta_methfessel_paxton(x, n)[source]
 
                            D_n (x) = exp -x^2 * sum_i=0^n A_i H_2i(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).
                            
@@ -1658,7 +1686,7 @@ 
                            Returns:
 
                            
-epsilon_imag(cder: NDArray, eigs: NDArray, kweights: ArrayLike, efermi: float, nedos: int, deltae: float, ismear: int, sigma: float, idir: int, jdir: int, mask: NDArray | None = None)[source]
                            
+epsilon_imag(cder: NDArray, eigs: NDArray, kweights: ArrayLike, efermi: float, nedos: int, deltae: float, ismear: int, sigma: float, idir: int, jdir: int, mask: NDArray | None = None)[source]
 
                            Replicate the EPSILON_IMAG function of VASP.
                            
 
                            
 
                            Parameters:
                            
@@ -1687,7 +1715,7 @@ 
                            Returns:
 
                            
-get_delta(x0: float, sigma: float, nx: int, dx: float, ismear: int = 3)[source]
                            
+get_delta(x0: float, sigma: float, nx: int, dx: float, ismear: int = 3)[source]
 
                            Get the smeared delta function to be added to form the spectrum.
                            
 
                            This replaces the SLOT function from VASP. Uses finite differences instead of
 evaluating the delta function since the step function is more likely to have analytic form.
                            
@@ -1712,7 +1740,7 @@ 
                            Returns:
 
                            
-get_step(x0, sigma, nx, dx, ismear)[source]
                            
+get_step(x0, sigma, nx, dx, ismear)[source]
 
                            Get the smeared step function to be added to form the spectrum.
                            
 
                            This replaces the SLOT function from VASP.
                            
 
                            
@@ -1736,7 +1764,7 @@ 
                            Returns:
 
                            
-kramers_kronig(eps: np.ndarray, nedos: int, deltae: float, cshift: float = 0.1) → NDArray[source]
                            
+kramers_kronig(eps: np.ndarray, nedos: int, deltae: float, cshift: float = 0.1) → NDArray[source]
 
                            Perform the Kramers-Kronig transformation.
                            
 
                            Perform the Kramers-Kronig transformation exactly as VASP does it.
 The input eps should be complex and the imaginary part of the dielectric function
@@ -1762,13 +1790,13 @@ 
                            Returns:
 
                            
-step_func(x, ismear)[source]
                            
+step_func(x, ismear)[source]
 
                            Replication of VASP’s step function.
                            
 
                            
 
 
                            
 
                            
-step_methfessel_paxton(x, n)[source]
                            
+step_methfessel_paxton(x, n)[source]
 
                            S_n (x) = (1 + erf x)/2 - exp -x^2 * sum_i=1^n A_i H_{2i-1}(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).
                            
@@ -1780,7 +1808,7 @@ 
                            Returns:
 
                            
-class BSVasprun(filename: str, parse_projected_eigen: bool | str = False, parse_potcar_file: bool | str = False, occu_tol: float = 1e-08, separate_spins: bool = False)[source]
                            
+class BSVasprun(filename: str, parse_projected_eigen: bool | str = False, parse_potcar_file: bool | str = False, occu_tol: float = 1e-08, separate_spins: bool = False)[source]
 
                            Bases: Vasprun
                            
 
                            A highly optimized version of Vasprun that parses only eigenvalues for
 bandstructures. All other properties like structures, parameters,
@@ -1814,7 +1842,7 @@ 
                            Returns:
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            JSON-serializable dict representation.
                            
 
                            
 
@@ -1822,7 +1850,7 @@ 
                            Returns:
 
                            
-class Chgcar(poscar, data, data_aug=None)[source]
                            
+class Chgcar(poscar, data, data_aug=None)[source]
 
                            Bases: VolumetricData
                            
 
                            Simple object for reading a CHGCAR file.
                            
 
                            
@@ -1836,7 +1864,7 @@ 
                            Returns:
 
                            
-static from_file(filename)[source]
                            
+static from_file(filename)[source]
 
                            Reads a CHGCAR file.
                            
 
                            
 
                            Parameters:
                            
@@ -1850,7 +1878,7 @@ 
                            Returns:
 
                            
-property net_magnetization[source]
                            
+property net_magnetization[source]
 
                            Net magnetization from Chgcar
                            
 
                            
 
                            Type:
                            
@@ -1863,12 +1891,12 @@ 
                            Returns:
 
                            
-class Dynmat(filename)[source]
                            
+class Dynmat(filename)[source]
 
                            Bases: object
                            
 
                            Object for reading a DYNMAT file.
                            
 
                            
 
                            
-data[source]
                            
+data[source]
 
                            A nested dict containing the DYNMAT data of the form::
 [atom <int>][disp <int>][‘dispvec’] =
                            
 
                            
@@ -1888,31 +1916,31 @@ 
                            Returns:
 
                            
-get_phonon_frequencies()[source]
                            
+get_phonon_frequencies()[source]
 
                            Calculate phonon frequencies.
                            
 
                            
 
 
                            
 
                            
-property masses[source]
                            
+property masses[source]
 
                            Returns the list of atomic masses.
                            
 
                            
 
 
                            
 
                            
-property natoms[source]
                            
+property natoms[source]
 
                            Returns the number of atoms.
                            
 
                            
 
 
                            
 
                            
-property ndisps[source]
                            
+property ndisps[source]
 
                            Returns the number of displacements.
                            
 
                            
 
 
                            
 
                            
-property nspecs[source]
                            
+property nspecs[source]
 
                            Returns the number of species.
                            
 
                            
 
@@ -1920,60 +1948,60 @@ 
                            Returns:
 
                            
-class Eigenval(filename, occu_tol=1e-08, separate_spins=False)[source]
                            
+class Eigenval(filename, occu_tol=1e-08, separate_spins=False)[source]
 
                            Bases: object
                            
 
                            Object for reading EIGENVAL file.
                            
 
                            
 
                            
-filename[source]
                            
+filename[source]
 
                            string containing input filename
                            
 
                            
 
 
                            
 
                            
-occu_tol[source]
                            
+occu_tol[source]
 
                            tolerance for determining occupation in band properties
                            
 
                            
 
 
                            
 
                            
-ispin[source]
                            
+ispin[source]
 
                            spin polarization tag (int)
                            
 
                            
 
 
                            
 
                            
-nelect[source]
                            
+nelect[source]
 
                            number of electrons
                            
 
                            
 
 
                            
 
                            
-nkpt[source]
                            
+nkpt[source]
 
                            number of kpoints
                            
 
                            
 
 
                            
 
                            
-nbands[source]
                            
+nbands[source]
 
                            number of bands
                            
 
                            
 
 
                            
 
                            
-kpoints[source]
                            
+kpoints[source]
 
                            list of kpoints
                            
 
                            
 
 
                            
 
                            
-kpoints_weights[source]
                            
+kpoints_weights[source]
 
                            weights of each kpoint in the BZ, should sum to 1.
                            
 
                            
 
 
                            
 
                            
-eigenvalues[source]
                            
+eigenvalues[source]
 
                            Eigenvalues as a dict of {(spin): np.ndarray(shape=(nkpt, nbands, 2))}.
 This representation is based on actual ordering in VASP and is meant as
 an intermediate representation to be converted into proper objects. The
@@ -1998,7 +2026,7 @@ 
                            Returns:
 
                            
-property eigenvalue_band_properties[source]
                            
+property eigenvalue_band_properties[source]
 
                            Band properties from the eigenvalues as a tuple,
 (band gap, cbm, vbm, is_band_gap_direct). In the case of separate_spins=True,
 the band gap, cbm, vbm, and is_band_gap_direct are each lists of length 2,
@@ -2010,7 +2038,7 @@ 
                            Returns:
 
                            
-class Elfcar(poscar, data)[source]
                            
+class Elfcar(poscar, data)[source]
 
                            Bases: VolumetricData
                            
 
                            Read an ELFCAR file which contains the Electron Localization Function (ELF)
 as calculated by VASP.
                            
@@ -2026,7 +2054,7 @@ 
                            Returns:
 
                            
-classmethod from_file(filename)[source]
                            
+classmethod from_file(filename)[source]
 
                            Reads a ELFCAR file.
                            
 
                            
 
                            Parameters:
                            
@@ -2040,7 +2068,7 @@ 
                            Returns:
 
                            
-get_alpha()[source]
                            
+get_alpha()[source]
 
                            Get the parameter alpha where ELF = 1/(1+alpha^2).
                            
 
                            
 
@@ -2048,7 +2076,7 @@ 
                            Returns:
 
                            
-class Locpot(poscar, data)[source]
                            
+class Locpot(poscar, data)[source]
 
                            Bases: VolumetricData
                            
 
                            Simple object for reading a LOCPOT file.
                            
 
                            
@@ -2061,7 +2089,7 @@ 
                            Returns:
 
                            
-classmethod from_file(filename, **kwargs)[source]
                            
+classmethod from_file(filename, **kwargs)[source]
 
                            Reads a LOCPOT file.
                            
 
                            
 
                            Parameters:
                            
@@ -2077,7 +2105,7 @@ 
                            Returns:
 
                            
-class Oszicar(filename)[source]
                            
+class Oszicar(filename)[source]
 
                            Bases: object
                            
 
                            A basic parser for an OSZICAR output from VASP. In general, while the
 OSZICAR is useful for a quick look at the output from a VASP run, we
@@ -2085,7 +2113,7 @@ 
                            Returns:
 
                            
-electronic_steps[source]
                            
+electronic_steps[source]
 
                            All electronic steps as a list of list of dict. e.g.,
 [[{“rms”: 160.0, “E”: 4507.24605593, “dE”: 4507.2, “N”: 1,
 “deps”: -17777.0, “ncg”: 16576}, …], [….]
@@ -2112,7 +2140,7 @@ 
                            Returns:
 
                            
-property all_energies[source]
                            
+property all_energies[source]
 
                            Compilation of all energies from all electronic steps and ionic steps
 as a tuple of list of energies, e.g.,
 ((4507.24605593, 143.824705755, -512.073149912, …), …).
                            
@@ -2120,7 +2148,7 @@ 
                            Returns:
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict
                            
@@ -2130,14 +2158,14 @@ 
                            Returns:
 
                            
-property final_energy[source]
                            
+property final_energy[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class Outcar(filename)[source]
                            
+class Outcar(filename)[source]
 
                            Bases: object
                            
 
                            Parser for data in OUTCAR that is not available in Vasprun.xml.
                            
 
                            Note, this class works a bit differently than most of the other
@@ -2147,7 +2175,7 @@ 
                            Returns:
 
                            
-magnetization[source]
                            
+magnetization[source]
 
                            Magnetization on each ion as a tuple of dict, e.g.,
 ({“d”: 0.0, “p”: 0.003, “s”: 0.002, “tot”: 0.005}, … )
 Note that this data is not always present. LORBIT must be set to some
@@ -2156,13 +2184,13 @@ 
                            Returns:
 
                            
-chemical_shielding[source]
                            
+chemical_shielding[source]
 
                            chemical shielding on each ion as a dictionary with core and valence contributions
                            
 
                            
 
 
                            
 
                            
-unsym_cs_tensor[source]
                            
+unsym_cs_tensor[source]
 
                            Unsymmetrized chemical shielding tensor matrixes on each ion as a list.
 e.g.,
 [[[sigma11, sigma12, sigma13],
                            
@@ -2182,20 +2210,20 @@ 
                            Returns:
 
                            
-cs_g0_contribution[source]
                            
+cs_g0_contribution[source]
 
                            G=0 contribution to chemical shielding. 2D rank 3 matrix
                            
 
                            
 
 
                            
 
                            
-cs_core_contribution[source]
                            
+cs_core_contribution[source]
 
                            Core contribution to chemical shielding. dict. e.g.,
 {‘Mg’: -412.8, ‘C’: -200.5, ‘O’: -271.1}
                            
 
                            
 
 
                            
 
                            
-efg[source]
                            
+efg[source]
 
                            Electric Field Gradient (EFG) tensor on each ion as a tuple of dict, e.g.,
 ({“cq”: 0.1, “eta”, 0.2, “nuclear_quadrupole_moment”: 0.3},
                            
 
                            
@@ -2206,7 +2234,7 @@ 
                            Returns:
 
                            
-charge[source]
                            
+charge[source]
 
                            Charge on each ion as a tuple of dict, e.g.,
 ({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)
 Note that this data is not always present. LORBIT must be set to some
@@ -2215,13 +2243,13 @@ 
                            Returns:
 
                            
-is_stopped[source]
                            
+is_stopped[source]
 
                            True if OUTCAR is from a stopped run (using STOPCAR, see VASP Manual).
                            
 
                            
 
 
                            
 
                            
-run_stats[source]
                            
+run_stats[source]
 
                            Various useful run stats as a dict including “System time (sec)”,
 “Total CPU time used (sec)”, “Elapsed time (sec)”,
 “Maximum memory used (kb)”, “Average memory used (kb)”,
@@ -2230,19 +2258,19 @@ 
                            Returns:
 
                            
-elastic_tensor[source]
                            
+elastic_tensor[source]
 
                            Total elastic moduli (Kbar) is given in a 6x6 array matrix.
                            
 
                            
 
 
                            
 
                            
-drift[source]
                            
+drift[source]
 
                            Total drift for each step in eV/Atom
                            
 
                            
 
 
                            
 
                            
-ngf[source]
                            
+ngf[source]
 
                            Dimensions for the Augementation grid
                            
 
                            
 
@@ -2257,19 +2285,19 @@ 
                            Returns:
 
                            
-efermi[source]
                            
+efermi[source]
 
                            Fermi energy
                            
 
                            
 
 
                            
 
                            
-filename[source]
                            
+filename[source]
 
                            
 
                            Filename
                            
 
                            
 
                            
 
                            
-final_energy[source]
                            
+final_energy[source]
 
                            Final energy after extrapolation of sigma back to 0, i.e. energy(sigma->0).
                            
 
                            
 
@@ -2277,49 +2305,49 @@ 
                            Returns:
 
                            
-final_energy_wo_entrp[source]
                            
+final_energy_wo_entrp[source]
 
                            Final energy before extrapolation of sigma, i.e. energy without entropy.
                            
 
                            
 
 
                            
 
                            
-final_fr_energy[source]
                            
+final_fr_energy[source]
 
                            Final “free energy”, i.e. free energy TOTEN
                            
 
                            
 
 
                            
 
                            
-has_onsite_density_matrices[source]
                            
+has_onsite_density_matrices[source]
 
                            Boolean for if onsite density matrices have been set
                            
 
                            
 
 
                            
 
                            
-lcalcpol[source]
                            
+lcalcpol[source]
 
                            If LCALCPOL has been set
                            
 
                            
 
 
                            
 
                            
-lepsilon[source]
                            
+lepsilon[source]
 
                            If LEPSILON has been set
                            
 
                            
 
 
                            
 
                            
-nelect[source]
                            
+nelect[source]
 
                            Returns the number of electrons in the calculation
                            
 
                            
 
 
                            
 
                            
-spin[source]
                            
+spin[source]
 
                            If spin-polarization was enabled via ISPIN
                            
 
                            
 
 
                            
 
                            
-total_mag[source]
                            
+total_mag[source]
 
                            Total magnetization (in terms of the number of unpaired electrons)
                            
 
                            
 
@@ -2335,7 +2363,7 @@ 
                            Returns:
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            
 
                            Returns:
                            
 
                            MSONable dict.
                            
@@ -2345,7 +2373,7 @@ 
                            Returns:
 
                            
-read_avg_core_poten()[source]
                            
+read_avg_core_poten()[source]
 
                            Read the core potential at each ionic step.
                            
 
                            
 
                            Returns:
                            
@@ -2360,7 +2388,7 @@ 
                            Returns:
 
                            
-read_chemical_shielding()[source]
                            
+read_chemical_shielding()[source]
 
                            Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core”
 will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.
                            
 
                            
@@ -2372,7 +2400,7 @@ 
                            Returns:
 
                            
-read_core_state_eigen()[source]
                            
+read_core_state_eigen()[source]
 
                            Read the core state eigenenergies at each ionic step.
                            
 
                            
 
                            Returns:
                            
@@ -2391,7 +2419,7 @@ 
                            Returns:
 
                            
-read_corrections(reverse=True, terminate_on_match=True)[source]
                            
+read_corrections(reverse=True, terminate_on_match=True)[source]
 
                            Reads the dipol qudropol corrections into the
 Outcar.data[“dipol_quadrupol_correction”].
                            
 
                            
@@ -2406,7 +2434,7 @@ 
                            Returns:
 
                            
-read_cs_core_contribution()[source]
                            
+read_cs_core_contribution()[source]
 
                            Parse the core contribution of NMR chemical shielding.
                            
 
                            Returns:
 G0 contribution matrix as list of list.
                            
@@ -2414,7 +2442,7 @@ 
                            Returns:
 
                            
-read_cs_g0_contribution()[source]
                            
+read_cs_g0_contribution()[source]
 
                            Parse the  G0 contribution of NMR chemical shielding.
                            
 
                            
 
                            Returns:
                            
@@ -2425,7 +2453,7 @@ 
                            Returns:
 
                            
-read_cs_raw_symmetrized_tensors()[source]
                            
+read_cs_raw_symmetrized_tensors()[source]
 
                            Parse the matrix form of NMR tensor before corrected to table.
                            
 
                            
 
                            Returns:
                            
@@ -2436,7 +2464,7 @@ 
                            Returns:
 
                            
-read_elastic_tensor()[source]
                            
+read_elastic_tensor()[source]
 
                            Parse the elastic tensor data.
                            
 
                            
 
                            Returns:
                            
@@ -2447,13 +2475,13 @@ 
                            Returns:
 
                            
-read_electrostatic_potential()[source]
                            
+read_electrostatic_potential()[source]
 
                            Parses the eletrostatic potential for the last ionic step.
                            
 
                            
 
 
                            
 
                            
-read_fermi_contact_shift()[source]
                            
+read_fermi_contact_shift()[source]
 
                            Output example:
 Fermi contact (isotropic) hyperfine coupling parameter (MHz)
 ————————————————————-
@@ -2472,7 +2500,7 @@ 
                            Returns:
 
                            
-read_freq_dielectric()[source]
                            
+read_freq_dielectric()[source]
 
                            Parses the frequency dependent dielectric function (obtained with
 LOPTICS). Frequencies (in eV) are in self.frequencies, and dielectric
 tensor function is given as self.dielectric_tensor_function.
                            
@@ -2480,7 +2508,7 @@ 
                            Returns:
 
                            
-read_igpar()[source]
                            
+read_igpar()[source]
 
                            
 
                            Renders accessible:
                            er_ev = e<r>_ev (dictionary with Spin.up/Spin.down as keys)
 er_bp = e<r>_bp (dictionary with Spin.up/Spin.down as keys)
@@ -2496,7 +2524,7 @@ 
                            Returns:
 
                            
-read_internal_strain_tensor()[source]
                            
+read_internal_strain_tensor()[source]
 
                            
 
                            Reads the internal strain tensor and populates self.internal_strain_tensor with an array of voigt notation
                            tensors for each site.
                            
 
                            
@@ -2505,28 +2533,28 @@ 
                            Returns:
 
                            
-read_lcalcpol()[source]
                            
+read_lcalcpol()[source]
 
                            Reads the lcalpol.
                            
 
                            # TODO: Document the actual variables.
                            
 
                            
 
 
                            
 
                            
-read_lepsilon()[source]
                            
+read_lepsilon()[source]
 
                            Reads an LEPSILON run.
                            
 
                            # TODO: Document the actual variables.
                            
 
                            
 
 
                            
 
                            
-read_lepsilon_ionic()[source]
                            
+read_lepsilon_ionic()[source]
 
                            Reads an LEPSILON run, the ionic component.
                            
 
                            # TODO: Document the actual variables.
                            
 
                            
 
 
                            
 
                            
-read_neb(reverse=True, terminate_on_match=True)[source]
                            
+read_neb(reverse=True, terminate_on_match=True)[source]
 
                            Reads NEB data. This only works with OUTCARs from both normal
 VASP NEB calculations or from the CI NEB method implemented by
 Henkelman et al.
                            
@@ -2553,7 +2581,7 @@ 
                            Returns:
 
                            
-read_nmr_efg()[source]
                            
+read_nmr_efg()[source]
 
                            Parse the NMR Electric Field Gradient interpreted values.
                            
 
                            
 
                            Returns:
                            
@@ -2565,7 +2593,7 @@ 
                            Returns:
 
                            
-read_nmr_efg_tensor()[source]
                            
+read_nmr_efg_tensor()[source]
 
                            Parses the NMR Electric Field Gradient Raw Tensors.
                            
 
                            
 
                            Returns:
                            
@@ -2576,14 +2604,14 @@ 
                            Returns:
 
                            
-read_onsite_density_matrices()[source]
                            
+read_onsite_density_matrices()[source]
 
                            Parse the onsite density matrices, returns list with index corresponding
 to atom index in Structure.
                            
 
                            
 
 
                            
 
                            
-read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
                            
+read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
 
                            General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.
                            
 
                            
@@ -2613,19 +2641,19 @@ 
                            Returns:
 
                            
-read_piezo_tensor()[source]
                            
+read_piezo_tensor()[source]
 
                            Parse the piezo tensor data.
                            
 
                            
 
 
                            
 
                            
-read_pseudo_zval()[source]
                            
+read_pseudo_zval()[source]
 
                            Create pseudopotential ZVAL dictionary.
                            
 
                            
 
 
                            
 
                            
-read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=True, first_one_only=False)[source]
                            
+read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=True, first_one_only=False)[source]
 
                            Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.
                            
@@ -2671,12 +2699,12 @@ 
                            Returns:
 
                            
-class Procar(filename)[source]
                            
+class Procar(filename)[source]
 
                            Bases: object
                            
 
                            Object for reading a PROCAR file.
                            
 
                            
 
                            
-data[source]
                            
+data[source]
 
                            The PROCAR data of the form below. It should VASP uses 1-based indexing,
 but all indices are converted to 0-based here.:
                            
 
                            {
@@ -2689,7 +2717,7 @@ 
                            Returns:
 
                            
-weights[source]
                            
+weights[source]
 
                            The weights associated with each k-point as an nd.array of length
 nkpoints.
                            
 
                            
@@ -2725,7 +2753,7 @@ 
                            Returns:
 
                            
-get_occupation(atom_index, orbital)[source]
                            
+get_occupation(atom_index, orbital)[source]
 
                            Returns the occupation for a particular orbital of a particular atom.
                            
 
                            
 
                            Parameters:
                            
@@ -2749,7 +2777,7 @@ 
                            Returns:
 
                            
-get_projection_on_elements(structure: Structure)[source]
                            
+get_projection_on_elements(structure: Structure)[source]
 
                            Method returning a dictionary of projections on elements.
                            
 
                            
 
                            Parameters:
                            
@@ -2768,21 +2796,21 @@ 
                            Returns:
 
                            
-exception UnconvergedVASPWarning[source]
                            
+exception UnconvergedVASPWarning[source]
 
                            Bases: Warning
                            
 
                            Warning for unconverged vasp run.
                            
 
                            
 
 
                            
 
                            
-exception VaspParseError[source]
                            
+exception VaspParseError[source]
 
                            Bases: ParseError
                            
 
                            Exception class for VASP parsing.
                            
 
                            
 
 
                            
 
                            
-class Vasprun(filename, ionic_step_skip=None, ionic_step_offset=0, parse_dos=True, parse_eigen=True, parse_projected_eigen=False, parse_potcar_file=True, occu_tol=1e-08, separate_spins=False, exception_on_bad_xml=True)[source]
                            
+class Vasprun(filename, ionic_step_skip=None, ionic_step_offset=0, parse_dos=True, parse_eigen=True, parse_projected_eigen=False, parse_potcar_file=True, occu_tol=1e-08, separate_spins=False, exception_on_bad_xml=True)[source]
 
                            Bases: MSONable
                            
 
                            Vastly improved cElementTree-based parser for vasprun.xml files. Uses
 iterparse to support incremental parsing of large files.
@@ -2791,7 +2819,7 @@ 
                            Returns:
 
                            
-ionic_steps[source]
                            
+ionic_steps[source]
 
                            All ionic steps in the run as a list of
 {“structure”: structure at end of run,
 “electronic_steps”: {All electronic step data in vasprun file},
@@ -2800,31 +2828,31 @@ 
                            Returns:
 
                            
-tdos[source]
                            
+tdos[source]
 
                            Total dos calculated at the end of run.
                            
 
                            
 
 
                            
 
                            
-idos[source]
                            
+idos[source]
 
                            Integrated dos calculated at the end of run.
                            
 
                            
 
 
                            
 
                            
-pdos[source]
                            
+pdos[source]
 
                            List of list of PDos objects. Access as pdos[atomindex][orbitalindex]
                            
 
                            
 
 
                            
 
                            
-efermi[source]
                            
+efermi[source]
 
                            Fermi energy
                            
 
                            
 
 
                            
 
                            
-eigenvalues[source]
                            
+eigenvalues[source]
 
                            Available only if parse_eigen=True. Final eigenvalues as a dict of
 {(spin, kpoint index):[[eigenvalue, occu]]}.
 This representation is based on actual ordering in VASP and is meant as
@@ -2834,7 +2862,7 @@ 
                            Returns:
 
                            
-projected_eigenvalues[source]
                            
+projected_eigenvalues[source]
 
                            Final projected eigenvalues as a dict of {spin: nd-array}. To access
 a particular value, you need to do
 Vasprun.projected_eigenvalues[spin][kpoint index][band index][atom index][orbital_index]
@@ -2846,7 +2874,7 @@ 
                            Returns:
 
                            
-projected_magnetisation[source]
                            
+projected_magnetisation[source]
 
                            Final projected magnetisation as a numpy array with the shape (nkpoints, nbands,
 natoms, norbitals, 3). Where the last axis is the contribution in the 3
 Cartesian directions. This attribute is only set if spin-orbit coupling
@@ -2856,7 +2884,7 @@ 
                            Returns:
 
                            
-other_dielectric[source]
                            
+other_dielectric[source]
 
                            Dictionary, with the tag comment as key, containing other variants of
 the real and imaginary part of the dielectric constant (e.g., computed
 by RPA) in function of the energy (frequency). Optical properties (e.g.
@@ -2870,7 +2898,7 @@ 
                            Returns:
 
                            
-nionic_steps[source]
                            
+nionic_steps[source]
 
                            The total number of ionic steps. This number is always equal
 to the total number of steps in the actual run even if
 ionic_step_skip is used.
                            
@@ -2878,28 +2906,28 @@ 
                            Returns:
 
                            
-force_constants[source]
                            
+force_constants[source]
 
                            Force constants computed in phonon DFPT run(IBRION = 8).
 The data is a 4D numpy array of shape (natoms, natoms, 3, 3).
                            
 
                            
 
 
                            
 
                            
-normalmode_eigenvals[source]
                            
+normalmode_eigenvals[source]
 
                            Normal mode frequencies.
 1D numpy array of size 3*natoms.
                            
 
                            
 
 
                            
 
                            
-normalmode_eigenvecs[source]
                            
+normalmode_eigenvecs[source]
 
                            Normal mode eigen vectors.
 3D numpy array of shape (3*natoms, natoms, 3).
                            
 
                            
 
 
                            
 
                            
-md_data[source]
                            
+md_data[source]
 
                            Available only for ML MD runs, i.e., INCAR with ML_LMLFF = .TRUE.
 md_data is a list of dict with the following format:
                            
 
                            
@@ -2929,26 +2957,26 @@ 
                            Returns:
 
                            
-incar[source]
                            
+incar[source]
 
                            Incar object for parameters specified in INCAR file.
                            
 
                            
 
 
                            
 
                            
-parameters[source]
                            
+parameters[source]
 
                            Incar object with parameters that vasp actually used, including all
 defaults.
                            
 
                            
 
 
                            
 
                            
-kpoints[source]
                            
+kpoints[source]
 
                            Kpoints object for KPOINTS specified in run.
                            
 
                            
 
 
                            
 
                            
-actual_kpoints[source]
                            
+actual_kpoints[source]
 
                            List of actual kpoints, e.g.,
 [[0.25, 0.125, 0.08333333], [-0.25, 0.125, 0.08333333],
 [0.25, 0.375, 0.08333333], ….]
                            
@@ -2956,20 +2984,20 @@ 
                            Returns:
 
                            
-actual_kpoints_weights[source]
                            
+actual_kpoints_weights[source]
 
                            List of kpoint weights, E.g.,
 [0.04166667, 0.04166667, 0.04166667, 0.04166667, 0.04166667, ….]
                            
 
                            
 
 
                            
 
                            
-atomic_symbols[source]
                            
+atomic_symbols[source]
 
                            List of atomic symbols, e.g., [“Li”, “Fe”, “Fe”, “P”, “P”, “P”]
                            
 
                            
 
 
                            
 
                            
-potcar_symbols[source]
                            
+potcar_symbols[source]
 
                            List of POTCAR symbols. e.g.,
 [“PAW_PBE Li 17Jan2003”, “PAW_PBE Fe 06Sep2000”, ..]
                            
 
                            
@@ -3029,13 +3057,13 @@ 
                            Returns:
 
                            
-as_dict()[source]
                            
+as_dict()[source]
 
                            JSON-serializable dict representation.
                            
 
                            
 
 
                            
 
                            
-calculate_efermi(tol: float = 0.001)[source]
                            
+calculate_efermi(tol: float = 0.001)[source]
 
                            Calculate the Fermi level using a robust algorithm.
                            
 
                            Sometimes VASP can put the Fermi level just inside of a band due to issues in
 the way band occupancies are handled. This algorithm tries to detect and correct
@@ -3045,14 +3073,14 @@ 
                            Returns:
 
                            
-property complete_dos[source]
                            
+property complete_dos[source]
 
                            A complete dos object which incorporates the total dos and all
 projected dos.
                            
 
                            
 
 
                            
 
                            
-property complete_dos_normalized: CompleteDos[source]
                            
+property complete_dos_normalized: CompleteDos[source]
 
                            A CompleteDos object which incorporates the total DOS and all
 projected DOS. Normalized by the volume of the unit cell with
 units of states/eV/unit cell volume.
                            
@@ -3060,7 +3088,7 @@ 
                            Returns:
 
                            
-property converged[source]
                            
+property converged[source]
 
                            Returns:
 True if a relaxation run is converged both ionically and
 electronically.
                            
@@ -3068,7 +3096,7 @@ 
                            Returns:
 
                            
-property converged_electronic[source]
                            
+property converged_electronic[source]
 
                            Returns:
 True if electronic step convergence has been reached in the final
 ionic step.
                            
@@ -3076,7 +3104,7 @@ 
                            Returns:
 
                            
-property converged_ionic[source]
                            
+property converged_ionic[source]
 
                            Returns:
 True if ionic step convergence has been reached, i.e. that vasp
 exited before reaching the max ionic steps for a relaxation run.
                            
@@ -3084,7 +3112,7 @@ 
                            Returns:
 
                            
-property dielectric[source]
                            
+property dielectric[source]
 
                            Returns:
 The real and imaginary part of the dielectric constant (e.g., computed
 by RPA) in function of the energy (frequency). Optical properties (e.g.
@@ -3098,7 +3126,7 @@ 
                            Returns:
 
                            
-property eigenvalue_band_properties[source]
                            
+property eigenvalue_band_properties[source]
 
                            Band properties from the eigenvalues as a tuple,
 (band gap, cbm, vbm, is_band_gap_direct). In the case of separate_spins=True,
 the band gap, cbm, vbm, and is_band_gap_direct are each lists of length 2,
@@ -3108,7 +3136,7 @@ 
                            Returns:
 
                            
-property epsilon_ionic[source]
                            
+property epsilon_ionic[source]
 
                            Property only available for DFPT calculations and when IBRION=5, 6, 7 or 8.
                            
 
                            
 
                            Returns:
                            
@@ -3120,7 +3148,7 @@ 
                            Returns:
 
                            
-property epsilon_static[source]
                            
+property epsilon_static[source]
 
                            Property only available for DFPT calculations.
                            
 
                            
 
                            Returns:
                            
@@ -3132,7 +3160,7 @@ 
                            Returns:
 
                            
-property epsilon_static_wolfe[source]
                            
+property epsilon_static_wolfe[source]
 
                            Property only available for DFPT calculations.
                            
 
                            
 
                            Returns:
                            
@@ -3144,12 +3172,12 @@ 
                            Returns:
 
                            
-property final_energy[source]
                            
+property final_energy[source]
 
                            
 
 
                            
 
                            
-get_band_structure(kpoints_filename: str | None = None, efermi: float | Literal['smart'] | None = None, line_mode: bool = False, force_hybrid_mode: bool = False) → BandStructureSymmLine | BandStructure[source]
                            
+get_band_structure(kpoints_filename: str | None = None, efermi: float | Literal['smart'] | None = None, line_mode: bool = False, force_hybrid_mode: bool = False) → BandStructureSymmLine | BandStructure[source]
 
                            Get the band structure as a BandStructure object.
                            
 
                            
 
                            Parameters:
                            
@@ -3191,7 +3219,7 @@ 
                            Returns:
 
                            
-get_computed_entry(inc_structure=True, parameters=None, data=None, entry_id: str | None = None)[source]
                            
+get_computed_entry(inc_structure=True, parameters=None, data=None, entry_id: str | None = None)[source]
 
                            Returns a ComputedEntry or ComputedStructureEntry from the Vasprun.
                            
 
                            
 
                            Parameters:
                            
@@ -3217,7 +3245,7 @@ 
                            Returns:
 
                            
-get_potcars(path)[source]
                            
+get_potcars(path)[source]
 
                            
 
                            Parameters:
                            
 
                            path – Path to search for POTCARs
                            
@@ -3230,7 +3258,7 @@ 
                            Returns:
 
                            
-get_trajectory()[source]
                            
+get_trajectory()[source]
 
                            This method returns a Trajectory object, which is an alternative
 representation of self.structures into a single object. Forces are
 added to the Trajectory as site properties.
                            
@@ -3239,25 +3267,25 @@ 
                            Returns:
 
                            
-property hubbards[source]
                            
+property hubbards[source]
 
                            Hubbard U values used if a vasprun is a GGA+U run. {} otherwise.
                            
 
                            
 
 
                            
 
                            
-property is_hubbard: bool[source]
                            
+property is_hubbard: bool[source]
 
                            True if run is a DFT+U run.
                            
 
                            
 
 
                            
 
                            
-property is_spin: bool[source]
                            
+property is_spin: bool[source]
 
                            True if run is spin-polarized.
                            
 
                            
 
 
                            
 
                            
-property optical_absorption_coeff[source]
                            
+property optical_absorption_coeff[source]
 
                            Calculate the optical absorption coefficient
 from the dielectric constants. Note that this method is only
 implemented for optical properties calculated with GGA and BSE.
                            
@@ -3270,7 +3298,7 @@ 
                            Returns:
 
                            
-property run_type[source]
                            
+property run_type[source]
 
                            Returns the run type. Currently detects GGA, metaGGA, HF, HSE, B3LYP,
 and hybrid functionals based on relevant INCAR tags. LDA is assigned if
 PAW POTCARs are used and no other functional is detected.
                            
@@ -3279,14 +3307,14 @@ 
                            Returns:
 
                            
-property structures[source]
                            
+property structures[source]
 
                            Returns:
 List of Structure objects for the structure at each ionic step.
                            
 
                            
 
 
                            
 
                            
-update_charge_from_potcar(path)[source]
                            
+update_charge_from_potcar(path)[source]
 
                            Sets the charge of a structure based on the POTCARs found.
                            
 
                            
 
                            Parameters:
                            
@@ -3297,7 +3325,7 @@ 
                            Returns:
 
                            
-update_potcar_spec(path)[source]
                            
+update_potcar_spec(path)[source]
 
                            
 
                            Parameters:
                            
 
                            path – Path to search for POTCARs
                            
@@ -3312,7 +3340,7 @@ 
                            Returns:
 
                            
-class VolumetricData(structure: Structure, data, distance_matrix=None, data_aug=None)[source]
                            
+class VolumetricData(structure: Structure, data, distance_matrix=None, data_aug=None)[source]
 
                            Bases: VolumetricData
                            
 
                            Container for volumetric data that allows
 for reading/writing with Poscar-type data.
                            
@@ -3335,7 +3363,7 @@ 
                            Returns:
 
                            
-static parse_file(filename)[source]
                            
+static parse_file(filename)[source]
 
                            Convenience method to parse a generic volumetric data file in the vasp
 like format. Used by subclasses for parsing file.
                            
 
                            
@@ -3350,7 +3378,7 @@ 
                            Returns:
 
                            
-write_file(file_name, vasp4_compatible=False)[source]
                            
+write_file(file_name, vasp4_compatible=False)[source]
 
                            Write the VolumetricData object to a vasp compatible file.
                            
 
                            
 
                            Parameters:
                            
@@ -3366,7 +3394,7 @@ 
                            Returns:
 
                            
-class WSWQ(nspin: int, nkpoints: int, nbands: int, me_real: ndarray, me_imag: ndarray)[source]
                            
+class WSWQ(nspin: int, nkpoints: int, nbands: int, me_real: ndarray, me_imag: ndarray)[source]
 
                            Bases: MSONable
                            
 
                            Class for reading a WSWQ file.
 The WSWQ file is used to calculation the wave function overlaps between
                            
@@ -3392,7 +3420,7 @@ 
                            Returns:
 
                            
-nspin[source]
                            
+nspin[source]
 
                            Number of spin channels
                            
 
                            
 
                            Type:
                            
@@ -3403,7 +3431,7 @@ 
                            Returns:
 
                            
-nkpoints[source]
                            
+nkpoints[source]
 
                            Number of k-points
                            
 
                            
 
                            Type:
                            
@@ -3414,7 +3442,7 @@ 
                            Returns:
 
                            
-nbands[source]
                            
+nbands[source]
 
                            Number of bands
                            
 
                            
 
                            Type:
                            
@@ -3425,7 +3453,7 @@ 
                            Returns:
 
                            
-me_real[source]
                            
+me_real[source]
 
                            Real part of the overlap matrix elements
                            
 
                            
 
                            Type:
                            
@@ -3436,7 +3464,7 @@ 
                            Returns:
 
                            
-me_imag[source]
                            
+me_imag[source]
 
                            Imaginary part of the overlap matrix elements
                            
 
                            
 
                            Type:
                            
@@ -3447,13 +3475,13 @@ 
                            Returns:
 
                            
-property data[source]
                            
+property data[source]
 
                            Complex overlap matrix.
                            
 
                            
 
 
                            
 
                            
-classmethod from_file(filename) → WSWQ[source]
                            
+classmethod from_file(filename) → WSWQ[source]
 
                            Constructs a WSWQ object from a file.
                            
 
                            
 
                            Parameters:
                            
@@ -3467,34 +3495,34 @@ 
                            Returns:
 
                            
-me_imag: ndarray[source]
                            
+me_imag: ndarray[source]
 
                            
 
 
                            
 
                            
-me_real: ndarray[source]
                            
+me_real: ndarray[source]
 
                            
 
 
                            
 
                            
-nbands: int[source]
                            
+nbands: int[source]
 
                            
 
 
                            
 
                            
-nkpoints: int[source]
                            
+nkpoints: int[source]
 
                            
 
 
                            
 
                            
-nspin: int[source]
                            
+nspin: int[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class Wavecar(filename='WAVECAR', verbose=False, precision='normal', vasp_type=None)[source]
                            
+class Wavecar(filename='WAVECAR', verbose=False, precision='normal', vasp_type=None)[source]
 
                            Bases: object
                            
 
                            This is a class that contains the (pseudo-) wavefunctions from VASP.
                            
 
                            Coefficients are read from the given WAVECAR file and the corresponding
@@ -3510,68 +3538,68 @@ 
                            Returns:https://doi.org/10.1103/PhysRevMaterials.1.065001).
                            
 
                            
 
                            
-filename[source]
                            
+filename[source]
 
                            String of the input file (usually WAVECAR)
                            
 
                            
 
 
                            
 
                            
-vasp_type[source]
                            
+vasp_type[source]
 
                            String that determines VASP type the WAVECAR was generated with (either
 ‘std’, ‘gam’, or ‘ncl’)
                            
 
                            
 
 
                            
 
                            
-nk[source]
                            
+nk[source]
 
                            Number of k-points from the WAVECAR
                            
 
                            
 
 
                            
 
                            
-nb[source]
                            
+nb[source]
 
                            Number of bands per k-point
                            
 
                            
 
 
                            
 
                            
-encut[source]
                            
+encut[source]
 
                            Energy cutoff (used to define G_{cut})
                            
 
                            
 
 
                            
 
                            
-efermi[source]
                            
+efermi[source]
 
                            Fermi energy
                            
 
                            
 
 
                            
 
                            
-a[source]
                            
+a[source]
 
                            Primitive lattice vectors of the cell (e.g. a_1 = self.a[0, :])
                            
 
                            
 
 
                            
 
                            
-b[source]
                            
+b[source]
 
                            Reciprocal lattice vectors of the cell (e.g. b_1 = self.b[0, :])
                            
 
                            
 
 
                            
 
                            
-vol[source]
                            
+vol[source]
 
                            The volume of the unit cell in real space
                            
 
                            
 
 
                            
 
                            
-kpoints[source]
                            
+kpoints[source]
 
                            The list of k-points read from the WAVECAR file
                            
 
                            
 
 
                            
 
                            
-band_energy[source]
                            
+band_energy[source]
 
                            The list of band eigenenergies (and corresponding occupancies) for
 each kpoint, where the first index corresponds to the index of the
 k-point (e.g. self.band_energy[kp])
                            
@@ -3579,7 +3607,7 @@ 
                            Returns:
 
                            
-Gpoints[source]
                            
+Gpoints[source]
 
                            The list of generated G-points for each k-point (a double list), which
 are used with the coefficients for each k-point and band to recreate
 the wavefunction (e.g. self.Gpoints[kp] is the list of G-points for
@@ -3592,7 +3620,7 @@ 
                            Returns:
 
                            
-coeffs[source]
                            
+coeffs[source]
 
                            The list of coefficients for each k-point and band for reconstructing
 the wavefunction. For non-spin-polarized, the first index corresponds
 to the kpoint and the second corresponds to the band (e.g.
@@ -3626,7 +3654,7 @@ 
                            Returns:
 
                            
-evaluate_wavefunc(kpoint: int, band: int, r: ndarray, spin: int = 0, spinor: int = 0) → complex64[source]
                            
+evaluate_wavefunc(kpoint: int, band: int, r: ndarray, spin: int = 0, spinor: int = 0) → complex64[source]
 
                            Evaluates the wavefunction for a given position, r.
                            
 
                            The wavefunction is given by the k-point and band. It is evaluated
 at the given position by summing over the components. Formally,
                            
@@ -3659,7 +3687,7 @@ 
                            Returns:
 
                            
-fft_mesh(kpoint: int, band: int, spin: int = 0, spinor: int = 0, shift: bool = True) → ndarray[source]
                            
+fft_mesh(kpoint: int, band: int, spin: int = 0, spinor: int = 0, shift: bool = True) → ndarray[source]
 
                            Places the coefficients of a wavefunction onto an fft mesh.
                            
 
                            Once the mesh has been obtained, a discrete fourier transform can be
 used to obtain real-space evaluation of the wavefunction. The output
@@ -3690,7 +3718,7 @@ 
                            Returns:
 
                            
-get_parchg(poscar: Poscar, kpoint: int, band: int, spin: int | None = None, spinor: int | None = None, phase: bool = False, scale: int = 2) → Chgcar[source]
                            
+get_parchg(poscar: Poscar, kpoint: int, band: int, spin: int | None = None, spinor: int | None = None, phase: bool = False, scale: int = 2) → Chgcar[source]
 
                            Generates a Chgcar object, which is the charge density of the specified
 wavefunction.
                            
 
                            This function generates a Chgcar object with the charge density of the
@@ -3732,7 +3760,7 @@ 
                            Returns:
 
                            
-write_unks(directory: str) → None[source]
                            
+write_unks(directory: str) → None[source]
 
                            Write the UNK files to the given directory.
                            
 
                            Writes the cell-periodic part of the bloch wavefunctions from the
 WAVECAR file to each of the UNK files. There will be one UNK file for
@@ -3754,7 +3782,7 @@ 
                            Returns:
 
                            
-class Waveder(cder_real: ndarray, cder_imag: ndarray)[source]
                            
+class Waveder(cder_real: ndarray, cder_imag: ndarray)[source]
 
                            Bases: MSONable
                            
 
                            Representation of the WAVEDER file.
                            
 
                            The LOPTICS tag produces a WAVEDER file which contains the derivative of the orbitals with respect to k.
@@ -3779,7 +3807,7 @@ 
                            Returns:
 
                            
-cder_real[source]
                            
+cder_real[source]
 
                            Real part of the derivative of the orbitals with respect to k.
                            
 
                            
 
                            Type:
                            
@@ -3790,7 +3818,7 @@ 
                            Returns:
 
                            
-cder_imag[source]
                            
+cder_imag[source]
 
                            Imaginary part of the derivative of the orbitals with respect to k.
                            
 
                            
 
                            Type:
                            
@@ -3802,23 +3830,23 @@ 
                            Returns:
 
                            
-property cder[source]
                            
+property cder[source]
 
                            Return the complex derivative of the orbitals with respect to k.
                            
 
                            
 
 
                            
 
                            
-cder_imag: ndarray[source]
                            
+cder_imag: ndarray[source]
 
                            
 
 
                            
 
                            
-cder_real: ndarray[source]
                            
+cder_real: ndarray[source]
 
                            
 
 
                            
 
                            
-classmethod from_binary(filename, data_type='complex64')[source]
                            
+classmethod from_binary(filename, data_type='complex64')[source]
 
                            Read the WAVEDER file and returns a Waveder object.
                            
 
                            
 
                            Parameters:
                            
@@ -3837,7 +3865,7 @@ 
                            Returns:
 
                            
-classmethod from_formatted(filename)[source]
                            
+classmethod from_formatted(filename)[source]
 
                            Reads the WAVEDERF file and returns a Waveder object.
                            
 
                            Note: This file is only produced when LOPTICS is true AND vasp has been
 recompiled after uncommenting the line that calls
@@ -3856,7 +3884,7 @@ 
                            Returns:
 
                            
-get_orbital_derivative_between_states(band_i, band_j, kpoint, spin, cart_dir)[source]
                            
+get_orbital_derivative_between_states(band_i, band_j, kpoint, spin, cart_dir)[source]
 
                            Method returning a value
 between bands band_i and band_j for k-point index, spin-channel and Cartesian direction.
                            
 
                            
@@ -3877,19 +3905,19 @@ 
                            Returns:
 
                            
-property nbands[source]
                            
+property nbands[source]
 
                            Returns the number of bands.
                            
 
                            
 
 
                            
 
                            
-property nkpoints[source]
                            
+property nkpoints[source]
 
                            Returns the number of k-points.
                            
 
                            
 
 
                            
 
                            
-property nspin[source]
                            
+property nspin[source]
 
                            Returns the number of spin channels.
                            
 
                            
 
@@ -3897,18 +3925,18 @@ 
                            Returns:
 
                            
-class Xdatcar(filename, ionicstep_start=1, ionicstep_end=None, comment=None)[source]
                            
+class Xdatcar(filename, ionicstep_start=1, ionicstep_end=None, comment=None)[source]
 
                            Bases: object
                            
 
                            Class representing an XDATCAR file. Only tested with VASP 5.x files.
                            
 
                            
 
                            
-structures[source]
                            
+structures[source]
 
                            List of structures parsed from XDATCAR.
                            
 
                            
 
 
                            
 
                            
-comment[source]
                            
+comment[source]
 
                            Optional comment string.
                            
 
                            
 
@@ -3926,7 +3954,7 @@ 
                            Returns:
 
                            
-concatenate(filename, ionicstep_start=1, ionicstep_end=None)[source]
                            
+concatenate(filename, ionicstep_start=1, ionicstep_end=None)[source]
 
                            Concatenate structures in file to Xdatcar.
                            
 
                            
 
                            Parameters:
                            
@@ -3946,7 +3974,7 @@ 
                            Returns:
 
                            
-get_string(ionicstep_start=1, ionicstep_end=None, significant_figures=8)[source]
                            
+get_string(ionicstep_start=1, ionicstep_end=None, significant_figures=8)[source]
 
                            Write  Xdatcar class to a string.
                            
 
                            
 
                            Parameters:
                            
@@ -3961,21 +3989,21 @@ 
                            Returns:
 
                            
-property natoms[source]
                            
+property natoms[source]
 
                            Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in vasp 5+ Xdatcar.
                            
 
                            
 
 
                            
 
                            
-property site_symbols[source]
                            
+property site_symbols[source]
 
                            Sequence of symbols associated with the Xdatcar. Similar to 6th line in
 vasp 5+ Xdatcar.
                            
 
                            
 
 
                            
 
                            
-write_file(filename, **kwargs)[source]
                            
+write_file(filename, **kwargs)[source]
 
                            Write Xdatcar class into a file.
                            
 
                            
 
                            Parameters:
                            
@@ -3992,7 +4020,7 @@ 
                            Returns:
 
                            
-get_adjusted_fermi_level(efermi, cbm, band_structure)[source]
                            
+get_adjusted_fermi_level(efermi, cbm, band_structure)[source]
 
                            When running a band structure computations the Fermi level needs to be
 take from the static run that gave the charge density used for the non-self
 consistent band structure run. Sometimes this Fermi level is however a
@@ -4022,7 +4050,7 @@ 
                            Returns:
 
                            
-get_band_structure_from_vasp_multiple_branches(dir_name, efermi=None, projections=False)[source]
                            
+get_band_structure_from_vasp_multiple_branches(dir_name, efermi=None, projections=False)[source]
 
                            This method is used to get band structure info from a VASP directory. It
 takes into account that the run can be divided in several branches named
 “branch_x”. If the run has not been divided in branches the method will
@@ -4082,14 +4110,14 @@ 
                            Returns:
 
                            
-exception BadInputSetWarning[source]
                            
+exception BadInputSetWarning[source]
 
                            Bases: UserWarning
                            
 
                            Warning class for bad but legal inputs.
                            
 
                            
 
 
                            
 
                            
-class DictSet(structure: Structure, config_dict: dict[str, Any], files_to_transfer=None, user_incar_settings=None, user_kpoints_settings=None, user_potcar_settings=None, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional | None = None, force_gamma: bool = False, reduce_structure=None, vdw=None, use_structure_charge: bool = False, standardize: bool = False, sym_prec=0.1, international_monoclinic: bool = True, validate_magmom: bool = True)[source]
                            
+class DictSet(structure: Structure, config_dict: dict[str, Any], files_to_transfer=None, user_incar_settings=None, user_kpoints_settings=None, user_potcar_settings=None, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional | None = None, force_gamma: bool = False, reduce_structure=None, vdw=None, use_structure_charge: bool = False, standardize: bool = False, sym_prec=0.1, international_monoclinic: bool = True, validate_magmom: bool = True)[source]
 
                            Bases: VaspInputSet
                            
 
                            Concrete implementation of VaspInputSet that is initialized from a dict
 settings. This allows arbitrary settings to be input. In general,
@@ -4187,7 +4215,7 @@ 
                            Returns:
 
                            
-calculate_ng(max_prime_factor: int = 7, must_inc_2: bool = True) → tuple[source]
                            
+calculate_ng(max_prime_factor: int = 7, must_inc_2: bool = True) → tuple[source]
 
                            Calculates the NGX, NGY, and NGZ values using the information available in the INCAR and POTCAR
 This is meant to help with making initial guess for the FFT grid so we can interact with the Charge density API.
                            
 
                            
@@ -4204,7 +4232,7 @@ 
                            Returns:
 
                            
-estimate_nbands() → int[source]
                            
+estimate_nbands() → int[source]
 
                            Estimate the number of bands that VASP will initialize a
 calculation with by default. Note that in practice this
 can depend on # of cores (if not set explicitly).
                            
@@ -4212,7 +4240,7 @@ 
                            Returns:
 
                            
-property incar: Incar[source]
                            
+property incar: Incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -4223,7 +4251,7 @@ 
                            Returns:
 
                            
-property kpoints: Kpoints | None[source]
                            
+property kpoints: Kpoints | None[source]
 
                            Returns a KPOINTS file using the fully automated grid method. Uses
 Gamma centered meshes for hexagonal cells and Monk grids otherwise.
                            
 
                            If KSPACING is set in user_incar_settings (or the INCAR file), no
@@ -4237,13 +4265,13 @@ 
                            Returns:
 
                            
-property nelect: float[source]
                            
+property nelect: float[source]
 
                            Gets the default number of electrons for a given structure.
                            
 
                            
 
 
                            
 
                            
-property poscar: Poscar[source]
                            
+property poscar: Poscar[source]
 
                            Poscar
                            
 
                            
 
                            Type:
                            
@@ -4254,13 +4282,13 @@ 
                            Returns:
 
                            
-property potcar_functional: Literal['PBE', 'PBE_52', 'PBE_54', 'LDA', 'LDA_52', 'LDA_54', 'PW91', 'LDA_US', 'PW91_US'] | None[source]
                            
+property potcar_functional: Literal['PBE', 'PBE_52', 'PBE_54', 'LDA', 'LDA_52', 'LDA_54', 'PW91', 'LDA_US', 'PW91_US'] | None[source]
 
                            Returns the functional used for POTCAR generation.
                            
 
                            
 
 
                            
 
                            
-property structure: Structure[source]
                            
+property structure: Structure[source]
 
                            Structure
                            
 
                            
 
                            Type:
                            
@@ -4271,7 +4299,7 @@ 
                            Returns:
 
                            
-write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False)[source]
                            
+write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False)[source]
 
                            Writes out all input to a directory.
                            
 
                            
 
                            Parameters:
                            
@@ -4297,7 +4325,7 @@ 
                            Returns:
 
                            
-class LobsterSet(structure: Structure, isym: int = 0, ismear: int = -5, reciprocal_density: int | None = None, address_basis_file: str | None = None, user_supplied_basis: dict | None = None, **kwargs)[source]
                            
+class LobsterSet(structure: Structure, isym: int = 0, ismear: int = -5, reciprocal_density: int | None = None, address_basis_file: str | None = None, user_supplied_basis: dict | None = None, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Input set to prepare VASP runs that can be digested by Lobster (See cohp.de).
                            
 
                            
@@ -4319,14 +4347,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MITMDSet(structure: Structure, start_temp, end_temp, nsteps, time_step=2, spin_polarized=False, **kwargs)[source]
                            
+class MITMDSet(structure: Structure, start_temp, end_temp, nsteps, time_step=2, spin_polarized=False, **kwargs)[source]
 
                            Bases: MITRelaxSet
                            
 
                            Class for writing a vasp md run. This DOES NOT do multiple stage
 runs.
                            
@@ -4347,7 +4375,7 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            Kpoints
                            
 
                            
 
                            Type:
                            
@@ -4360,7 +4388,7 @@ 
                            Returns:
 
                            
-class MITNEBSet(structures, unset_encut=False, **kwargs)[source]
                            
+class MITNEBSet(structures, unset_encut=False, **kwargs)[source]
 
                            Bases: MITRelaxSet
                            
 
                            Class for writing NEB inputs. Note that EDIFF is not on a per atom
 basis for this input set.
                            
@@ -4375,7 +4403,7 @@ 
                            Returns:
 
                            
-property poscar[source]
                            
+property poscar[source]
 
                            Poscar for structure of first end point.
                            
 
                            
 
                            Type:
                            
@@ -4386,7 +4414,7 @@ 
                            Returns:
 
                            
-property poscars[source]
                            
+property poscars[source]
 
                            List of Poscars.
                            
 
                            
 
                            Type:
                            
@@ -4397,7 +4425,7 @@ 
                            Returns:
 
                            
-write_input(output_dir, make_dir_if_not_present=True, write_cif=False, write_path_cif=False, write_endpoint_inputs=False)[source]
                            
+write_input(output_dir, make_dir_if_not_present=True, write_cif=False, write_path_cif=False, write_endpoint_inputs=False)[source]
 
                            NEB inputs has a special directory structure where inputs are in 00,
 01, 02, ….
                            
 
                            
@@ -4420,7 +4448,7 @@ 
                            Returns:
 
                            
-class MITRelaxSet(structure: Structure, **kwargs)[source]
                            
+class MITRelaxSet(structure: Structure, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            Standard implementation of VaspInputSet utilizing parameters in the MIT
 High-throughput project.
@@ -4443,14 +4471,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPAbsorptionSet(structure, mode='IPA', copy_wavecar=True, nbands=None, nbands_factor=2, reciprocal_density=400, nkred=None, nedos=2001, prev_incar=None, **kwargs)[source]
                            
+class MPAbsorptionSet(structure, mode='IPA', copy_wavecar=True, nbands=None, nbands_factor=2, reciprocal_density=400, nkred=None, nedos=2001, prev_incar=None, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            MP input set for generating frequency dependent dielectrics.
 Two modes are supported: “IPA” or “RPA”.
@@ -4483,12 +4511,12 @@ 
                            Returns:
 
                            
-SUPPORTED_MODES = ('IPA', 'RPA')[source]
                            
+SUPPORTED_MODES = ('IPA', 'RPA')[source]
 
                            
 
 
                            
 
                            
-classmethod from_prev_calc(prev_calc_dir, mode, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, mode, **kwargs)[source]
 
                            Generate a set of VASP input files for absorption calculation
 :param prev_calc_dir: The directory contains the outputs(
                            
 
                            
@@ -4506,7 +4534,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -4517,14 +4545,14 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            Generate gamma center k-points mesh grid for optical calculation. It is not mandatory for ‘ALGO = Exact’,
 but is requested by ‘ALGO = CHI’ calculation.
                            
 
                            
 
 
                            
 
                            
-override_from_prev_calc(prev_calc_dir='.', **kwargs)[source]
                            
+override_from_prev_calc(prev_calc_dir='.', **kwargs)[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -4544,7 +4572,7 @@ 
                            Returns:
 
                            
-class MPHSEBSSet(structure, user_incar_settings=None, added_kpoints=None, mode='Gap', reciprocal_density=None, copy_chgcar=True, kpoints_line_density=20, **kwargs)[source]
                            
+class MPHSEBSSet(structure, user_incar_settings=None, added_kpoints=None, mode='Gap', reciprocal_density=None, copy_chgcar=True, kpoints_line_density=20, **kwargs)[source]
 
                            Bases: MPHSERelaxSet
                            
 
                            Implementation of a VaspInputSet for HSE band structure computations.
 Remember that HSE band structures must be self-consistent in VASP. A
@@ -4577,7 +4605,7 @@ 
                            Returns:
 
                            
-classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
 
                            Generate a set of VASP input files for HSE calculations from a
 directory of previous VASP run.
                            
 
                            
@@ -4594,7 +4622,7 @@ 
                            Returns:
 
                            
-property kpoints: Kpoints[source]
                            
+property kpoints: Kpoints[source]
 
                            Kpoints
                            
 
                            
 
                            Type:
                            
@@ -4605,7 +4633,7 @@ 
                            Returns:
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -4622,7 +4650,7 @@ 
                            Returns:
 
                            
-class MPHSERelaxSet(structure: Structure, **kwargs)[source]
                            
+class MPHSERelaxSet(structure: Structure, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            Same as the MPRelaxSet, but with HSE parameters.
                            
 
                            
@@ -4635,14 +4663,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPMDSet(structure: Structure, start_temp, end_temp, nsteps, spin_polarized=False, **kwargs)[source]
                            
+class MPMDSet(structure: Structure, start_temp, end_temp, nsteps, spin_polarized=False, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            This a modified version of the old MITMDSet pre 2018/03/12.
                            
 
                            This set serves as the basis for the amorphous skyline paper.
                            
@@ -4670,7 +4698,7 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            Kpoints
                            
 
                            
 
                            Type:
                            
@@ -4683,7 +4711,7 @@ 
                            Returns:
 
                            
-class MPMetalRelaxSet(structure: Structure, **kwargs)[source]
                            
+class MPMetalRelaxSet(structure: Structure, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Implementation of VaspInputSet utilizing parameters in the public
 Materials Project, but with tuning for metals. Key things are a denser
@@ -4698,14 +4726,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPNMRSet(structure: Structure, mode='cs', isotopes=None, prev_incar=None, reciprocal_density=100, **kwargs)[source]
                            
+class MPNMRSet(structure: Structure, mode='cs', isotopes=None, prev_incar=None, reciprocal_density=100, **kwargs)[source]
 
                            Bases: MPStaticSet
                            
 
                            Init a MPNMRSet.
                            
 
                            
@@ -4725,7 +4753,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -4738,7 +4766,7 @@ 
                            Returns:
 
                            
-class MPNonSCFSet(structure, prev_incar=None, mode='line', nedos=2001, dedos=0.005, reciprocal_density=100, sym_prec=0.1, kpoints_line_density=20, optics=False, copy_chgcar=True, nbands_factor=1.2, small_gap_multiply=None, **kwargs)[source]
                            
+class MPNonSCFSet(structure, prev_incar=None, mode='line', nedos=2001, dedos=0.005, reciprocal_density=100, sym_prec=0.1, kpoints_line_density=20, optics=False, copy_chgcar=True, nbands_factor=1.2, small_gap_multiply=None, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Init a MPNonSCFSet. Typically, you would use the classmethod
 from_prev_calc to initialize from a previous SCF run.
                            
@@ -4771,7 +4799,7 @@ 
                            Returns:
 
                            
-classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
 
                            Generate a set of VASP input files for NonSCF calculations from a
 directory of previous static VASP run.
                            
 
                            
@@ -4789,7 +4817,7 @@ 
                            Returns:
 
                            
-property incar: Incar[source]
                            
+property incar: Incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -4800,7 +4828,7 @@ 
                            Returns:
 
                            
-property kpoints: Kpoints | None[source]
                            
+property kpoints: Kpoints | None[source]
 
                            Kpoints
                            
 
                            
 
                            Type:
                            
@@ -4811,7 +4839,7 @@ 
                            Returns:
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -4828,7 +4856,7 @@ 
                            Returns:
 
                            
-class MPRelaxSet(structure: Structure, **kwargs)[source]
                            
+class MPRelaxSet(structure: Structure, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            Implementation of VaspInputSet utilizing parameters in the public
 Materials Project. Typically, the pseudopotentials chosen contain more
@@ -4845,14 +4873,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPSOCSet(structure, saxis=(0, 0, 1), copy_chgcar=True, nbands_factor=1.2, reciprocal_density=100, small_gap_multiply=None, magmom=None, **kwargs)[source]
                            
+class MPSOCSet(structure, saxis=(0, 0, 1), copy_chgcar=True, nbands_factor=1.2, reciprocal_density=100, small_gap_multiply=None, magmom=None, **kwargs)[source]
 
                            Bases: MPStaticSet
                            
 
                            An input set for running spin-orbit coupling (SOC) calculations.
                            
 
                            
@@ -4876,7 +4904,7 @@ 
                            Returns:
 
                            
-classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
 
                            Generate a set of VASP input files for SOC calculations from a
 directory of previous static VASP run. SOC calc requires all 3
 components for MAGMOM for each atom in the structure.
                            
@@ -4895,7 +4923,7 @@ 
                            Returns:
 
                            
-property incar: Incar[source]
                            
+property incar: Incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -4906,7 +4934,7 @@ 
                            Returns:
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -4921,14 +4949,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPScanRelaxSet(structure: Structure, bandgap=0, **kwargs)[source]
                            
+class MPScanRelaxSet(structure: Structure, bandgap=0, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            Class for writing a relaxation input set using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -4983,14 +5011,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'ALL', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'IBRION': 2, 'ISIF': 3, 'ISPIN': 2, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': True, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': 'Auto', 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate'}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_3', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'ALL', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'IBRION': 2, 'ISIF': 3, 'ISPIN': 2, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': True, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': 'Auto', 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate'}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_3', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPScanStaticSet(structure: Structure, bandgap=0, prev_incar=None, lepsilon=False, lcalcpol=False, **kwargs)[source]
                            
+class MPScanStaticSet(structure: Structure, bandgap=0, prev_incar=None, lepsilon=False, lcalcpol=False, **kwargs)[source]
 
                            Bases: MPScanRelaxSet
                            
 
                            Creates input files for a static calculation using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -5012,7 +5040,7 @@ 
                            Returns:
 
                            
-classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
 
                            Generate a set of VASP input files for static calculations from a
 directory of previous VASP run.
                            
 
                            
@@ -5029,7 +5057,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -5040,7 +5068,7 @@ 
                            Returns:
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -5055,14 +5083,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MPStaticSet(structure, prev_incar=None, prev_kpoints=None, lepsilon=False, lcalcpol=False, reciprocal_density=100, small_gap_multiply=None, **kwargs)[source]
                            
+class MPStaticSet(structure, prev_incar=None, prev_kpoints=None, lepsilon=False, lcalcpol=False, reciprocal_density=100, small_gap_multiply=None, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Creates input files for a static calculation.
                            
 
                            
@@ -5087,7 +5115,7 @@ 
                            Returns:
 
                            
-classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, **kwargs)[source]
 
                            Generate a set of VASP input files for static calculations from a
 directory of previous VASP run.
                            
 
                            
@@ -5105,7 +5133,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -5116,7 +5144,7 @@ 
                            Returns:
 
                            
-property kpoints: Kpoints | None[source]
                            
+property kpoints: Kpoints | None[source]
 
                            Kpoints
                            
 
                            
 
                            Type:
                            
@@ -5127,7 +5155,7 @@ 
                            Returns:
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -5142,14 +5170,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLElasticSet(structure: Structure, potim: float = 0.015, **kwargs)[source]
                            
+class MVLElasticSet(structure: Structure, potim: float = 0.015, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (http://materialsvirtuallab.org) for various research.
                            
@@ -5175,14 +5203,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLGBSet(structure: Structure, k_product=40, slab_mode=False, is_metal=True, **kwargs)[source]
                            
+class MVLGBSet(structure: Structure, k_product=40, slab_mode=False, is_metal=True, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Class for writing a vasp input files for grain boundary calculations, slab
 or bulk.
                            
@@ -5206,7 +5234,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -5217,7 +5245,7 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            k_product, default to 40, is kpoint number * length for a & b
 directions, also for c direction in bulk calculations
 Automatic mesh & Gamma is the default setting.
                            
@@ -5225,14 +5253,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLGWSet(structure, prev_incar=None, nbands=None, reciprocal_density=100, mode='STATIC', copy_wavecar=True, nbands_factor=5, ncores=16, **kwargs)[source]
                            
+class MVLGWSet(structure, prev_incar=None, nbands=None, reciprocal_density=100, mode='STATIC', copy_wavecar=True, nbands_factor=5, ncores=16, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (http://materialsvirtuallab.org) for various research. This is a
@@ -5273,17 +5301,17 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-08, 'IBRION': -1, 'ICHARG': 1, 'ISMEAR': 0, 'ISPIN': 2, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': True, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'PREC': 'Accurate', 'SIGMA': 0.01}, 'KPOINTS': {'reciprocal_density': 100}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag_sv_GW', 'Al': 'Al_GW', 'Ar': 'Ar_GW', 'As': 'As_GW', 'At': 'At_d_GW', 'Au': 'Au_sv_GW', 'B': 'B_GW', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv_GW', 'Bi': 'Bi_d_GW', 'Br': 'Br_GW', 'C': 'C_GW', 'Ca': 'Ca_sv_GW', 'Cd': 'Cd_sv_GW', 'Ce': 'Ce_GW', 'Cl': 'Cl_GW', 'Co': 'Co_sv_GW', 'Cr': 'Cr_sv_GW', 'Cs': 'Cs_sv_GW', 'Cu': 'Cu_sv_GW', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F_GW', 'Fe': 'Fe_sv_GW', 'Ga': 'Ga_d_GW', 'Gd': 'Gd', 'Ge': 'Ge_d_GW', 'H': 'H_GW', 'He': 'He_GW', 'Hf': 'Hf_sv_GW', 'Hg': 'Hg_sv_GW', 'Ho': 'Ho_3', 'I': 'I_GW', 'In': 'In_d_GW', 'Ir': 'Ir_sv_GW', 'K': 'K_sv_GW', 'Kr': 'Kr_GW', 'La': 'La_GW', 'Li': 'Li_sv_GW', 'Lu': 'Lu_3', 'Mg': 'Mg_sv_GW', 'Mn': 'Mn_sv_GW', 'Mo': 'Mo_sv_GW', 'N': 'N_GW', 'Na': 'Na_sv_GW', 'Nb': 'Nb_sv_GW', 'Nd': 'Nd_3', 'Ne': 'Ne_GW', 'Ni': 'Ni_sv_GW', 'Np': 'Np', 'O': 'O_GW', 'Os': 'Os_sv_GW', 'P': 'P_GW', 'Pa': 'Pa', 'Pb': 'Pb_d_GW', 'Pd': 'Pd_sv_GW', 'Pm': 'Pm_3', 'Po': 'Po_d_GW', 'Pr': 'Pr_3', 'Pt': 'Pt_sv_GW', 'Pu': 'Pu', 'Rb': 'Rb_sv_GW', 'Re': 'Re_sv_GW', 'Rh': 'Rh_sv_GW', 'Rn': 'Rn_d_GW', 'Ru': 'Ru_sv_GW', 'S': 'S_GW', 'Sb': 'Sb_d_GW', 'Sc': 'Sc_sv_GW', 'Se': 'Se_GW', 'Si': 'Si_GW', 'Sm': 'Sm_3', 'Sn': 'Sn_d_GW', 'Sr': 'Sr_sv_GW', 'Ta': 'Ta_sv_GW', 'Tb': 'Tb_3', 'Tc': 'Tc_sv_GW', 'Te': 'Te_GW', 'Th': 'Th', 'Ti': 'Ti_sv_GW', 'Tl': 'Tl_d_GW', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv_GW', 'W': 'W_sv_GW', 'Xe': 'Xe_GW', 'Y': 'Y_sv_GW', 'Yb': 'Yb_3', 'Zn': 'Zn_sv_GW', 'Zr': 'Zr_sv_GW'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-08, 'IBRION': -1, 'ICHARG': 1, 'ISMEAR': 0, 'ISPIN': 2, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': True, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'PREC': 'Accurate', 'SIGMA': 0.01}, 'KPOINTS': {'reciprocal_density': 100}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag_sv_GW', 'Al': 'Al_GW', 'Ar': 'Ar_GW', 'As': 'As_GW', 'At': 'At_d_GW', 'Au': 'Au_sv_GW', 'B': 'B_GW', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv_GW', 'Bi': 'Bi_d_GW', 'Br': 'Br_GW', 'C': 'C_GW', 'Ca': 'Ca_sv_GW', 'Cd': 'Cd_sv_GW', 'Ce': 'Ce_GW', 'Cl': 'Cl_GW', 'Co': 'Co_sv_GW', 'Cr': 'Cr_sv_GW', 'Cs': 'Cs_sv_GW', 'Cu': 'Cu_sv_GW', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F_GW', 'Fe': 'Fe_sv_GW', 'Ga': 'Ga_d_GW', 'Gd': 'Gd', 'Ge': 'Ge_d_GW', 'H': 'H_GW', 'He': 'He_GW', 'Hf': 'Hf_sv_GW', 'Hg': 'Hg_sv_GW', 'Ho': 'Ho_3', 'I': 'I_GW', 'In': 'In_d_GW', 'Ir': 'Ir_sv_GW', 'K': 'K_sv_GW', 'Kr': 'Kr_GW', 'La': 'La_GW', 'Li': 'Li_sv_GW', 'Lu': 'Lu_3', 'Mg': 'Mg_sv_GW', 'Mn': 'Mn_sv_GW', 'Mo': 'Mo_sv_GW', 'N': 'N_GW', 'Na': 'Na_sv_GW', 'Nb': 'Nb_sv_GW', 'Nd': 'Nd_3', 'Ne': 'Ne_GW', 'Ni': 'Ni_sv_GW', 'Np': 'Np', 'O': 'O_GW', 'Os': 'Os_sv_GW', 'P': 'P_GW', 'Pa': 'Pa', 'Pb': 'Pb_d_GW', 'Pd': 'Pd_sv_GW', 'Pm': 'Pm_3', 'Po': 'Po_d_GW', 'Pr': 'Pr_3', 'Pt': 'Pt_sv_GW', 'Pu': 'Pu', 'Rb': 'Rb_sv_GW', 'Re': 'Re_sv_GW', 'Rh': 'Rh_sv_GW', 'Rn': 'Rn_d_GW', 'Ru': 'Ru_sv_GW', 'S': 'S_GW', 'Sb': 'Sb_d_GW', 'Sc': 'Sc_sv_GW', 'Se': 'Se_GW', 'Si': 'Si_GW', 'Sm': 'Sm_3', 'Sn': 'Sn_d_GW', 'Sr': 'Sr_sv_GW', 'Ta': 'Ta_sv_GW', 'Tb': 'Tb_3', 'Tc': 'Tc_sv_GW', 'Te': 'Te_GW', 'Th': 'Th', 'Ti': 'Ti_sv_GW', 'Tl': 'Tl_d_GW', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv_GW', 'W': 'W_sv_GW', 'Xe': 'Xe_GW', 'Y': 'Y_sv_GW', 'Yb': 'Yb_3', 'Zn': 'Zn_sv_GW', 'Zr': 'Zr_sv_GW'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
 
                            
 
 
                            
 
                            
-SUPPORTED_MODES = ('DIAG', 'GW', 'STATIC', 'BSE')[source]
                            
+SUPPORTED_MODES = ('DIAG', 'GW', 'STATIC', 'BSE')[source]
 
                            
 
 
                            
 
                            
-classmethod from_prev_calc(prev_calc_dir, mode='DIAG', **kwargs)[source]
                            
+classmethod from_prev_calc(prev_calc_dir, mode='DIAG', **kwargs)[source]
 
                            Generate a set of VASP input files for GW or BSE calculations from a
 directory of previous Exact Diag VASP run.
                            
 
                            
@@ -5303,7 +5331,7 @@ 
                            Returns:
 
                            
-property incar[source]
                            
+property incar[source]
 
                            Incar
                            
 
                            
 
                            Type:
                            
@@ -5314,14 +5342,14 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            Generate gamma center k-points mesh grid for GW calc,
 which is requested by GW calculation.
                            
 
                            
 
 
                            
 
                            
-override_from_prev_calc(prev_calc_dir='.')[source]
                            
+override_from_prev_calc(prev_calc_dir='.')[source]
 
                            Update the input set to include settings from a previous calculation.
                            
 
                            
 
                            Parameters:
                            
@@ -5338,7 +5366,7 @@ 
                            Returns:
 
                            
-class MVLNPTMDSet(structure: Structure, start_temp, end_temp, nsteps, time_step=2, spin_polarized=False, **kwargs)[source]
                            
+class MVLNPTMDSet(structure: Structure, start_temp, end_temp, nsteps, time_step=2, spin_polarized=False, **kwargs)[source]
 
                            Bases: MITMDSet
                            
 
                            Class for writing a vasp md run in NPT ensemble.
                            
 
                            Notes
                            
@@ -5361,14 +5389,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLRelax52Set(structure: Structure, **kwargs)[source]
                            
+class MVLRelax52Set(structure: Structure, **kwargs)[source]
 
                            Bases: DictSet
                            
 
                            Implementation of VaspInputSet utilizing the public Materials Project
 parameters for INCAR & KPOINTS and VASP’s recommended PAW potentials for
@@ -5401,14 +5429,14 @@ 
                            Returns:
 
                            
-CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At_d', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                            
+CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At_d', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLScanRelaxSet(structure: Structure, **kwargs)[source]
                            
+class MVLScanRelaxSet(structure: Structure, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Class for writing a relax input set using Strongly Constrained and
 Appropriately Normed (SCAN) semilocal density functional.
                            
@@ -5439,14 +5467,14 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class MVLSlabSet(structure: Structure, k_product=50, bulk=False, auto_dipole=False, set_mix=True, sort_structure=True, **kwargs)[source]
                            
+class MVLSlabSet(structure: Structure, k_product=50, bulk=False, auto_dipole=False, set_mix=True, sort_structure=True, **kwargs)[source]
 
                            Bases: MPRelaxSet
                            
 
                            Class for writing a set of slab vasp runs,
 including both slabs (along the c direction) and orient unit cells (bulk),
@@ -5467,7 +5495,7 @@ 
                            Returns:
 
                            
-as_dict(verbosity=2)[source]
                            
+as_dict(verbosity=2)[source]
 
                            
 
                            Parameters:
                            
 
                            verbosity – Verbosity of dict. E.g., whether to include Structure.
                            
@@ -5480,7 +5508,7 @@ 
                            Returns:
 
                            
-property kpoints[source]
                            
+property kpoints[source]
 
                            
 
                            k_product, default to 50, is kpoint number * length for a & b
                            directions, also for c direction in bulk calculations
                            
 
                            
@@ -5490,21 +5518,21 @@ 
                            Returns:
 
                            
-user_potcar_functional: UserPotcarFunctional[source]
                            
+user_potcar_functional: UserPotcarFunctional[source]
 
                            
 
 
                            
 
 
                            
 
                            
-class VaspInputSet[source]
                            
+class VaspInputSet[source]
 
                            Bases: MSONable
                            
 
                            Base class representing a set of VASP input parameters with a structure
 supplied as init parameters. Typically, you should not inherit from this
 class. Start from DictSet or MPRelaxSet or MITRelaxSet.
                            
 
                            
 
                            
-as_dict(verbosity=2)[source]
                            
+as_dict(verbosity=2)[source]
 
                            
 
                            Parameters:
                            
 
                              
@@ -5520,7 +5548,7 @@ 
                              Returns:
 
                              
-get_vasp_input() → VaspInput[source]
                              
+get_vasp_input() → VaspInput[source]
 
                              
 
                              Returns:
                              
 
                              VaspInput.
                              
@@ -5530,37 +5558,37 @@ 
                              Returns:
 
                              
-abstract property incar[source]
                              
+abstract property incar[source]
 
                              Incar object.
                              
 
                              
 
 
                              
 
                              
-abstract property kpoints[source]
                              
+abstract property kpoints[source]
 
                              Kpoints object.
                              
 
                              
 
 
                              
 
                              
-abstract property poscar[source]
                              
+abstract property poscar[source]
 
                              Poscar object.
                              
 
                              
 
 
                              
 
                              
-property potcar: Potcar[source]
                              
+property potcar: Potcar[source]
 
                              Potcar object.
                              
 
                              
 
 
                              
 
                              
-property potcar_symbols[source]
                              
+property potcar_symbols[source]
 
                              List of POTCAR symbols.
                              
 
                              
 
 
                              
 
                              
-write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False) → None[source]
                              
+write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False) → None[source]
 
                              Writes a set of VASP input to a directory.
                              
 
                              
 
                              Parameters:
                              
@@ -5587,7 +5615,7 @@ 
                              Returns:
 
                              
-batch_write_input(structures, vasp_input_set=<class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir='.', make_dir_if_not_present=True, subfolder=None, sanitize=False, include_cif=False, potcar_spec=False, zip_output=False, **kwargs)[source]
                              
+batch_write_input(structures, vasp_input_set=<class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir='.', make_dir_if_not_present=True, subfolder=None, sanitize=False, include_cif=False, potcar_spec=False, zip_output=False, **kwargs)[source]
 
                              Batch write vasp input for a sequence of structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.
                              
 
                              
@@ -5625,7 +5653,7 @@ 
                              Returns:
 
                              
-get_structure_from_prev_run(vasprun, outcar=None)[source]
                              
+get_structure_from_prev_run(vasprun, outcar=None)[source]
 
                              Process structure from previous run.
                              
 
                              
 
                              Parameters:
                              
@@ -5645,7 +5673,7 @@ 
                              Returns:
 
                              
-get_valid_magmom_struct(structure, inplace=True, spin_mode='auto')[source]
                              
+get_valid_magmom_struct(structure, inplace=True, spin_mode='auto')[source]
 
                              Make sure that the structure has valid magmoms based on the kind of calculation
 Fill in missing Magmom values.
                              
 
                              
@@ -5672,7 +5700,7 @@ 
                              Returns:
 
                              
-get_vasprun_outcar(path, parse_dos=True, parse_eigen=True)[source]
                              
+get_vasprun_outcar(path, parse_dos=True, parse_eigen=True)[source]
 
                              
 
                              Parameters:
                              
 
                                
@@ -5689,7 +5717,7 @@ 
                                Returns:
 
                                
-next_num_with_prime_factors(n: int, max_prime_factor: int, must_inc_2: bool = True) → int[source]
                                
+next_num_with_prime_factors(n: int, max_prime_factor: int, must_inc_2: bool = True) → int[source]
 
                                Return the next number greater than or equal to n that only has the desired prime factors.
                                
 
                                
 
                                Parameters:
                                
@@ -5710,13 +5738,13 @@ 
                                Returns:
 
                                
-primes_less_than(max_val: int) → list[int][source]
                                
+primes_less_than(max_val: int) → list[int][source]
 
                                Get the primes less than or equal to the max value.
                                
 
                                
 
 
                                
 
                                
-standardize_structure(structure, sym_prec=0.1, international_monoclinic=True)[source]
                                
+standardize_structure(structure, sym_prec=0.1, international_monoclinic=True)[source]
 
                                Get the symmetrically standardized structure.
                                
 
                                
 
                                Parameters:
                                
diff --git a/docs/pymatgen.io.xtb.html b/docs/pymatgen.io.xtb.html
index e57b86febdf..3bf0ba7cfba 100644
--- a/docs/pymatgen.io.xtb.html
+++ b/docs/pymatgen.io.xtb.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.io.xtb package — pymatgen 2023.7.14 documentation
+  pymatgen.io.xtb package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                
-                2023.7.14
+                2023.7.17
               
                                
 
                                
   
@@ -129,7 +129,7 @@ 
                                Submodules
 
                                
-class CRESTInput(molecule: Molecule, working_dir: str = '.', coords_filename: str | None = 'crest_in.xyz', constraints: dict[str, list[int] | float] | None = None)[source]
                                
+class CRESTInput(molecule: Molecule, working_dir: str = '.', coords_filename: str | None = 'crest_in.xyz', constraints: dict[str, list[int] | float] | None = None)[source]
 
                                Bases: MSONable
                                
 
                                An object representing  CREST input files.
 Because CREST is controlled through command line flags and external
@@ -149,7 +149,7 @@ 
                                Submodules
 
                                
-static constrains_template(molecule, reference_fnm, constraints) → str[source]
                                
+static constrains_template(molecule, reference_fnm, constraints) → str[source]
 
                                
 
                                Parameters:
                                
 
                                
 
@@ -183,7 +183,7 @@ 
                                Submodules
 
                                
-class CRESTOutput(output_filename, path='.')[source]
                                
+class CRESTOutput(output_filename, path='.')[source]
 
                                Bases: MSONable
                                
 
                                Class to parse CREST output files.
                                
 
                                Assumes runtype is iMTD-GC [default].
                                
diff --git a/docs/pymatgen.optimization.html b/docs/pymatgen.optimization.html
index a4849a5b481..0aceb30ace1 100644
--- a/docs/pymatgen.optimization.html
+++ b/docs/pymatgen.optimization.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.optimization package — pymatgen 2023.7.14 documentation
+  pymatgen.optimization package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                
-                2023.7.14
+                2023.7.17
               
                                
 
                                
   
@@ -128,7 +128,7 @@ 
                                Submodules
 
                                
-class LinearAssignment(costs, epsilon=1e-13)[source]
                                
+class LinearAssignment(costs, epsilon=1e-13)[source]
 
                                Bases: object
                                
 
                                This class finds the solution to the Linear Assignment Problem.
 It finds a minimum cost matching between two sets, given a cost
@@ -157,7 +157,7 @@ 
                                Submodules
 
                                
-class LinearAssignment(costs, epsilon=1e-06)[source]
                                
+class LinearAssignment(costs, epsilon=1e-06)[source]
 
                                Bases: object
                                
 
                                This class finds the solution to the Linear Assignment Problem.
 It finds a minimum cost matching between two sets, given a cost
@@ -178,7 +178,7 @@ 
                                Submodules
 
                                
-property min_cost[source]
                                
+property min_cost[source]
 
                                Returns the cost of the best assignment.
                                
 
                                
 
@@ -189,7 +189,7 @@ 
                                Submodules
                                pymatgen.optimization.neighbors module
                                
 
                                
 
                                
-find_points_in_spheres()[source]
                                
+find_points_in_spheres(all_coords, center_coords, r, pbc, lattice, tol=1e-08, min_r=1.0)[source]
 
                                For each point in center_coords, get all the neighboring points in all_coords
 that are within the cutoff radius r. All the coordinates should be Cartesian.
                                
 
                                
diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html
index 5320d3cae35..32554345849 100644
--- a/docs/pymatgen.phonon.html
+++ b/docs/pymatgen.phonon.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.phonon package — pymatgen 2023.7.14 documentation
+  pymatgen.phonon package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                
-                2023.7.14
+                2023.7.17
               
                                
 
                                
   
@@ -128,7 +128,7 @@ 
                                Submodules
 
                                
-class PhononBandStructure(qpoints: list[Kpoint], frequencies: np.ndarray, lattice: Lattice, nac_frequencies=None, eigendisplacements=None, nac_eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure: Structure | None = None)[source]
                                
+class PhononBandStructure(qpoints: list[Kpoint], frequencies: np.ndarray, lattice: Lattice, nac_frequencies=None, eigendisplacements=None, nac_eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure: Structure | None = None)[source]
 
                                Bases: MSONable
                                
 
                                This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -172,7 +172,7 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                
 
                                Returns:
                                
 
                                MSONable dict
                                
@@ -182,7 +182,7 @@ 
                                Submodules
 
                                
-asr_breaking(tol_eigendisplacements=1e-05)[source]
                                
+asr_breaking(tol_eigendisplacements=1e-05)[source]
 
                                Returns the breaking of the acoustic sum rule for the three acoustic modes,
 if Gamma is present. None otherwise.
 If eigendisplacements are available they are used to determine the acoustic
@@ -194,7 +194,7 @@ 
                                Submodules
 
                                
-classmethod from_dict(dct)[source]
                                
+classmethod from_dict(dct)[source]
 
                                
 
                                Parameters:
                                
 
                                dct – Dict representation
                                
@@ -207,7 +207,7 @@ 
                                Submodules
 
                                
-get_nac_eigendisplacements_along_dir(direction)[source]
                                
+get_nac_eigendisplacements_along_dir(direction)[source]
 
                                Returns the nac_eigendisplacements for the given direction (not necessarily a versor).
 None if the direction is not present or nac_eigendisplacements has not been calculated.
                                
 
                                
@@ -223,7 +223,7 @@ 
                                Submodules
 
                                
-get_nac_frequencies_along_dir(direction)[source]
                                
+get_nac_frequencies_along_dir(direction)[source]
 
                                Returns the nac_frequencies for the given direction (not necessarily a versor).
 None if the direction is not present or nac_frequencies has not been calculated.
                                
 
                                
@@ -239,25 +239,25 @@ 
                                Submodules
 
                                
-property has_eigendisplacements: bool[source]
                                
+property has_eigendisplacements: bool[source]
 
                                True if eigendisplacements are present.
                                
 
                                
 
 
                                
 
                                
-has_imaginary_freq(tol: float = 1e-05) → bool[source]
                                
+has_imaginary_freq(tol: float = 1e-05) → bool[source]
 
                                True if imaginary frequencies are present in the BS.
                                
 
                                
 
 
                                
 
                                
-property has_nac: bool[source]
                                
+property has_nac: bool[source]
 
                                True if nac_frequencies are present.
                                
 
                                
 
 
                                
 
                                
-min_freq() → tuple[pymatgen.electronic_structure.bandstructure.Kpoint, float][source]
                                
+min_freq() → tuple[pymatgen.electronic_structure.bandstructure.Kpoint, float][source]
 
                                Returns the point where the minimum frequency is reached and its value.
                                
 
                                
 
@@ -265,7 +265,7 @@ 
                                Submodules
 
                                
-class PhononBandStructureSymmLine(qpoints, frequencies, lattice, has_nac=False, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
                                
+class PhononBandStructureSymmLine(qpoints, frequencies, lattice, has_nac=False, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
 
                                Bases: PhononBandStructure
                                
 
                                This object stores phonon band structures along selected (symmetry) lines in the
 Brillouin zone. We call the different symmetry lines (ex: \Gamma to Z)
@@ -300,26 +300,26 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                Returns: MSONable dict.
                                
 
                                
 
 
                                
 
                                
-as_phononwebsite()[source]
                                
+as_phononwebsite()[source]
 
                                Return a dictionary with the phononwebsite format:
 http://henriquemiranda.github.io/phononwebsite.
                                
 
                                
 
 
                                
 
                                
-band_reorder()[source]
                                
+band_reorder()[source]
 
                                Re-order the eigenvalues according to the similarity of the eigenvectors.
                                
 
                                
 
 
                                
 
                                
-classmethod from_dict(dct)[source]
                                
+classmethod from_dict(dct)[source]
 
                                
 
                                Parameters:
                                
 
                                dct – Dict representation.
                                
@@ -330,7 +330,7 @@ 
                                Submodules
 
                                
-get_branch(index)[source]
                                
+get_branch(index)[source]
 
                                Returns in what branch(es) is the qpoint. There can be several
 branches.
                                
 
                                
@@ -348,7 +348,7 @@ 
                                Submodules
 
                                
-get_equivalent_qpoints(index)[source]
                                
+get_equivalent_qpoints(index)[source]
 
                                Returns the list of qpoint indices equivalent (meaning they are the
 same frac coords) to the given one.
                                
 
                                
@@ -365,7 +365,7 @@ 
                                Submodules
 
                                
-write_phononwebsite(filename)[source]
                                
+write_phononwebsite(filename)[source]
 
                                Write a json file for the phononwebsite:
 http://henriquemiranda.github.io/phononwebsite.
                                
 
                                
@@ -374,19 +374,19 @@ 
                                Submodules
 
                                
-eigenvectors_from_displacements(disp, masses)[source]
                                
+eigenvectors_from_displacements(disp, masses)[source]
 
                                Calculate the eigenvectors from the atomic displacements.
                                
 
                                
 
 
                                
 
                                
-estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order)[source]
                                
+estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order)[source]
 
                                A function to order the phonon eigenvectors taken from phonopy.
                                
 
                                
 
 
                                
 
                                
-get_reasonable_repetitions(n_atoms: int) → tuple[int, int, int][source]
                                
+get_reasonable_repetitions(n_atoms: int) → tuple[int, int, int][source]
 
                                Choose the number of repetitions in a supercell
 according to the number of atoms in the system.
                                
 
                                
@@ -397,12 +397,12 @@ 
                                Submodules
 
                                
-class CompletePhononDos(structure: Structure, total_dos, pdoss)[source]
                                
+class CompletePhononDos(structure: Structure, total_dos, pdoss)[source]
 
                                Bases: PhononDos
                                
 
                                This wrapper class defines a total dos, and also provides a list of PDos.
                                
 
                                
 
                                
-pdos[source]
                                
+pdos[source]
 
                                Dict of partial densities of the form {Site:Densities}
                                
 
                                
 
@@ -417,19 +417,19 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                JSON-serializable dict representation of CompletePhononDos.
                                
 
                                
 
 
                                
 
                                
-classmethod from_dict(d)[source]
                                
+classmethod from_dict(d)[source]
 
                                Returns CompleteDos object from dict representation.
                                
 
                                
 
 
                                
 
                                
-get_element_dos()[source]
                                
+get_element_dos()[source]
 
                                Get element projected Dos.
                                
 
                                
 
                                Returns:
                                
@@ -443,7 +443,7 @@ 
                                Submodules
 
                                
-get_site_dos(site)[source]
                                
+get_site_dos(site)[source]
 
                                Get the Dos for a site.
                                
 
                                
 
                                Parameters:
                                
@@ -459,7 +459,7 @@ 
                                Submodules
 
                                
-class PhononDos(frequencies, densities)[source]
                                
+class PhononDos(frequencies, densities)[source]
 
                                Bases: MSONable
                                
 
                                Basic DOS object. All other DOS objects are extended versions of this
 object.
                                
@@ -473,13 +473,13 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                JSON-serializable dict representation of PhononDos.
                                
 
                                
 
 
                                
 
                                
-cv(t, structure=None)[source]
                                
+cv(t, structure=None)[source]
 
                                Constant volume specific heat C_v at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -502,7 +502,7 @@ 
                                Submodules
 
                                
-entropy(t, structure=None)[source]
                                
+entropy(t, structure=None)[source]
 
                                Vibrational entropy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -525,13 +525,13 @@ 
                                Submodules
 
                                
-classmethod from_dict(d)[source]
                                
+classmethod from_dict(d)[source]
 
                                Returns PhononDos object from dict representation of PhononDos.
                                
 
                                
 
 
                                
 
                                
-get_interpolated_value(frequency)[source]
                                
+get_interpolated_value(frequency)[source]
 
                                Returns interpolated density for a particular frequency.
                                
 
                                
 
                                Parameters:
                                
@@ -542,7 +542,7 @@ 
                                Submodules
 
                                
-get_smeared_densities(sigma)[source]
                                
+get_smeared_densities(sigma)[source]
 
                                Returns the densities, but with a Gaussian smearing of
 std dev sigma applied.
                                
 
                                
@@ -557,7 +557,7 @@ 
                                Submodules
 
                                
-helmholtz_free_energy(t, structure=None)[source]
                                
+helmholtz_free_energy(t, structure=None)[source]
 
                                Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -580,13 +580,13 @@ 
                                Submodules
 
                                
-ind_zero_freq()[source]
                                
+ind_zero_freq()[source]
 
                                Index of the first point for which the frequencies are equal or greater than zero.
                                
 
                                
 
 
                                
 
                                
-internal_energy(t, structure=None)[source]
                                
+internal_energy(t, structure=None)[source]
 
                                Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -609,7 +609,7 @@ 
                                Submodules
 
                                
-zero_point_energy(structure=None)[source]
                                
+zero_point_energy(structure=None)[source]
 
                                Zero point energy of the system. Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
 of Avogadro times the atoms in a unit cell. To compare with experimental data the result
@@ -630,7 +630,7 @@ 
                                Submodules
 
                                
-coth(x)[source]
                                
+coth(x)[source]
 
                                Coth function.
                                
 
                                
 
                                Parameters:
                                
@@ -648,7 +648,7 @@ 
                                Submodules
 
                                
-class GruneisenParameter(qpoints, gruneisen, frequencies, multiplicities=None, structure=None, lattice=None)[source]
                                
+class GruneisenParameter(qpoints, gruneisen, frequencies, multiplicities=None, structure=None, lattice=None)[source]
 
                                Bases: MSONable
                                
 
                                Class for Grueneisen parameters on a regular grid.
                                
 
                                
@@ -666,14 +666,14 @@ 
                                Submodules
 
                                
-property acoustic_debye_temp[source]
                                
+property acoustic_debye_temp[source]
 
                                Acoustic Debye temperature in K, i.e. the Debye temperature divided by nsites**(1/3).
 Adapted from abipy.
                                
 
                                
 
 
                                
 
                                
-average_gruneisen(t=None, squared=True, limit_frequencies=None)[source]
                                
+average_gruneisen(t=None, squared=True, limit_frequencies=None)[source]
 
                                Calculates the average of the Gruneisen based on the values on the regular grid.
 If squared is True the average will use the squared value of the Gruneisen and a squared root
 is performed on the final result.
@@ -699,13 +699,13 @@ 
                                Submodules
 
                                
-property debye_temp_limit[source]
                                
+property debye_temp_limit[source]
 
                                Debye temperature in K. Adapted from apipy.
                                
 
                                
 
 
                                
 
                                
-debye_temp_phonopy(freq_max_fit=None)[source]
                                
+debye_temp_phonopy(freq_max_fit=None)[source]
 
                                Get Debye temperature in K as implemented in phonopy.
                                
 
                                
 
                                Parameters:
                                
@@ -720,7 +720,7 @@ 
                                Submodules
 
                                
-property phdos[source]
                                
+property phdos[source]
 
                                PhononDos object.
                                
 
                                
 
                                Type:
                                
@@ -731,13 +731,13 @@ 
                                Submodules
 
                                
-property tdos[source]
                                
+property tdos[source]
 
                                The total DOS (re)constructed from the gruneisen.yaml file.
                                
 
                                
 
 
                                
 
                                
-thermal_conductivity_slack(squared=True, limit_frequencies=None, theta_d=None, t=None)[source]
                                
+thermal_conductivity_slack(squared=True, limit_frequencies=None, theta_d=None, t=None)[source]
 
                                Calculates the thermal conductivity at the acoustic Debye temperature with the Slack formula,
 using the average Gruneisen.
 Adapted from abipy.
                                
@@ -767,7 +767,7 @@ 
                                Submodules
 
                                
-class GruneisenPhononBandStructure(qpoints, frequencies, gruneisenparameters, lattice, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
                                
+class GruneisenPhononBandStructure(qpoints, frequencies, gruneisenparameters, lattice, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
 
                                Bases: PhononBandStructure
                                
 
                                This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -803,7 +803,7 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                
 
                                Returns:
                                
 
                                MSONable (dict).
                                
@@ -813,7 +813,7 @@ 
                                Submodules
 
                                
-classmethod from_dict(dct)[source]
                                
+classmethod from_dict(dct)[source]
 
                                
 
                                Parameters:
                                
 
                                dct (dict) – Dict representation.
                                
@@ -831,7 +831,7 @@ 
                                Submodules
 
                                
-class GruneisenPhononBandStructureSymmLine(qpoints, frequencies, gruneisenparameters, lattice, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
                                
+class GruneisenPhononBandStructureSymmLine(qpoints, frequencies, gruneisenparameters, lattice, eigendisplacements=None, labels_dict=None, coords_are_cartesian=False, structure=None)[source]
 
                                Bases: GruneisenPhononBandStructure, PhononBandStructureSymmLine
                                
 
                                This object stores a GruneisenPhononBandStructureSymmLine together with Grueneisen parameters
 for every frequency.
                                
@@ -864,7 +864,7 @@ 
                                Submodules
 
                                
-classmethod from_dict(dct)[source]
                                
+classmethod from_dict(dct)[source]
 
                                
 
                                Parameters:
                                
 
                                dct – Dict representation.
                                
@@ -884,7 +884,7 @@ 
                                Submodules
 
                                
-class IRDielectricTensor(oscillator_strength, ph_freqs_gamma, epsilon_infinity, structure)[source]
                                
+class IRDielectricTensor(oscillator_strength, ph_freqs_gamma, epsilon_infinity, structure)[source]
 
                                Bases: MSONable
                                
 
                                Class to handle the Ionic Dielectric Tensor
 The implementation is adapted from Abipy
@@ -902,19 +902,19 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                JSON-serializable dict representation of IRDielectricTensor.
                                
 
                                
 
 
                                
 
                                
-classmethod from_dict(d)[source]
                                
+classmethod from_dict(d)[source]
 
                                Returns IRDielectricTensor from dict representation.
                                
 
                                
 
 
                                
 
                                
-get_ir_spectra(broad=5e-05, emin=0, emax=None, divs=500)[source]
                                
+get_ir_spectra(broad=5e-05, emin=0, emax=None, divs=500)[source]
 
                                The IR spectra is obtained for the different directions.
                                
 
                                
 
                                Parameters:
                                
@@ -942,7 +942,7 @@ 
                                Submodules
 
                                
-get_plotter(components=('xx',), reim='reim', broad=5e-05, emin=0, emax=None, divs=500, **kwargs)[source]
                                
+get_plotter(components=('xx',), reim='reim', broad=5e-05, emin=0, emax=None, divs=500, **kwargs)[source]
 
                                Return an instance of the Spectrum plotter containing the different requested components.
                                
 
                                
 
                                Parameters:
                                
@@ -962,7 +962,7 @@ 
                                Submodules
 
                                
-get_spectrum(component, reim, broad=5e-05, emin=0, emax=None, divs=500, label=None)[source]
                                
+get_spectrum(component, reim, broad=5e-05, emin=0, emax=None, divs=500, label=None)[source]
 
                                component: either two indexes or a string like ‘xx’ to plot the (0,0) component
 reim: only “re” or “im”
 broad: a list of broadenings or a single broadening for the phonon peaks.
                                
@@ -970,19 +970,19 @@ 
                                Submodules
 
                                
-property max_phfreq[source]
                                
+property max_phfreq[source]
 
                                Maximum phonon frequency.
                                
 
                                
 
 
                                
 
                                
-property nph_freqs[source]
                                
+property nph_freqs[source]
 
                                Number of phonon frequencies.
                                
 
                                
 
 
                                
 
                                
-plot(components=('xx',), reim='reim', show_phonon_frequencies=True, xlim=None, ylim=None, **kwargs)[source]
                                
+plot(components=('xx',), reim='reim', show_phonon_frequencies=True, xlim=None, ylim=None, **kwargs)[source]
 
                                Helper function to generate the Spectrum plotter and directly plot the results.
                                
 
                                
 
                                Parameters:
                                
@@ -1038,7 +1038,7 @@ 
                                Submodules
 
                                
-write_json(filename)[source]
                                
+write_json(filename)[source]
 
                                Save a json file with this data.
                                
 
                                
 
@@ -1050,18 +1050,18 @@ 
                                Submodules
 
                                
-class FreqUnits(factor, label)[source]
                                
+class FreqUnits(factor, label)[source]
 
                                Bases: tuple
                                
 
                                Create new instance of FreqUnits(factor, label)
                                
 
                                
 
                                
-factor[source]
                                
+factor[source]
 
                                Alias for field number 0
                                
 
                                
 
 
                                
 
                                
-label[source]
                                
+label[source]
 
                                Alias for field number 1
                                
 
                                
 
@@ -1069,7 +1069,7 @@ 
                                Submodules
 
                                
-class GruneisenPhononBSPlotter(bs)[source]
                                
+class GruneisenPhononBSPlotter(bs)[source]
 
                                Bases: PhononBSPlotter
                                
 
                                Class to plot or get data to facilitate the plot of band structure objects.
                                
 
                                
@@ -1079,7 +1079,7 @@ 
                                Submodules
 
                                
-bs_plot_data()[source]
                                
+bs_plot_data()[source]
 
                                Get the data nicely formatted for a plot.
                                
 
                                
 
                                Returns:
                                
@@ -1099,7 +1099,7 @@ 
                                Submodules
 
                                
-get_plot_gs(ylim=None)[source]
                                
+get_plot_gs(ylim=None)[source]
 
                                Get a matplotlib object for the gruneisen bandstructure plot.
                                
 
                                
 
                                Parameters:
                                
@@ -1111,7 +1111,7 @@ 
                                Submodules
 
                                
-plot_compare_gs(other_plotter: GruneisenPhononBSPlotter) → plt[source]
                                
+plot_compare_gs(other_plotter: GruneisenPhononBSPlotter) → plt[source]
 
                                plot two band structure for comparison. One is in red the other in blue.
 The two band structures need to be defined on the same symmetry lines!
 and the distance between symmetry lines is
@@ -1129,7 +1129,7 @@ 
                                Submodules
 
                                
-save_plot_gs(filename, img_format='eps', ylim=None)[source]
                                
+save_plot_gs(filename, img_format='eps', ylim=None)[source]
 
                                Save matplotlib plot to a file.
                                
 
                                
 
                                Parameters:
                                
@@ -1144,7 +1144,7 @@ 
                                Submodules
 
                                
-show_gs(ylim=None)[source]
                                
+show_gs(ylim=None)[source]
 
                                Show the plot using matplotlib.
                                
 
                                
 
                                Parameters:
                                
@@ -1157,14 +1157,14 @@ 
                                Submodules
 
                                
-class GruneisenPlotter(gruneisen)[source]
                                
+class GruneisenPlotter(gruneisen)[source]
 
                                Bases: object
                                
 
                                Class to plot Gruneisenparameter Object.
                                
 
                                Class to plot information from Gruneisenparameter Object
 :param gruneisen: GruneisenParameter Object.
                                
 
                                
 
                                
-get_plot(marker='o', markersize=None, units='thz')[source]
                                
+get_plot(marker='o', markersize=None, units='thz')[source]
 
                                will produce a plot
 :param marker: marker for the depiction
 :param markersize: size of the marker
@@ -1174,7 +1174,7 @@ 
                                Submodules
 
                                
-save_plot(filename, img_format='pdf', units='thz')[source]
                                
+save_plot(filename, img_format='pdf', units='thz')[source]
 
                                Will save the plot to a file
 :param filename: name of the filename
 :param img_format: format of the saved plot
@@ -1183,7 +1183,7 @@ 
                                Submodules
 
                                
-show(units='thz')[source]
                                
+show(units='thz')[source]
 
                                will show the plot
 :param units: units for the plot, accepted units: thz, ev, mev, ha, cm-1, cm^-1.
                                
 
                                Returns: plot
                                
@@ -1193,7 +1193,7 @@ 
                                Submodules
 
                                
-class PhononBSPlotter(bs)[source]
                                
+class PhononBSPlotter(bs)[source]
 
                                Bases: object
                                
 
                                Class to plot or get data to facilitate the plot of band structure objects.
                                
 
                                
@@ -1203,7 +1203,7 @@ 
                                Submodules
 
                                
-bs_plot_data()[source]
                                
+bs_plot_data()[source]
 
                                Get the data nicely formatted for a plot.
                                
 
                                
 
                                Returns:
                                
@@ -1222,7 +1222,7 @@ 
                                Submodules
 
                                
-get_plot(ylim=None, units='thz')[source]
                                
+get_plot(ylim=None, units='thz')[source]
 
                                Get a matplotlib object for the bandstructure plot.
                                
 
                                
 
                                Parameters:
                                
@@ -1237,7 +1237,7 @@ 
                                Submodules
 
                                
-get_proj_plot(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: str = 'thz', rgb_labels: tuple[None | str] | None = None) → plt.Axes[source]
                                
+get_proj_plot(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: str = 'thz', rgb_labels: tuple[None | str] | None = None) → plt.Axes[source]
 
                                Get a matplotlib object for the bandstructure plot projected along atomic
 sites.
                                
 
                                
@@ -1260,7 +1260,7 @@ 
                                Submodules
 
                                
-get_ticks()[source]
                                
+get_ticks()[source]
 
                                Get all ticks and labels for a band structure plot.
                                
 
                                
 
                                Returns:
                                
@@ -1275,13 +1275,13 @@ 
                                Submodules
 
                                
-plot_brillouin()[source]
                                
+plot_brillouin()[source]
 
                                Plot the Brillouin zone.
                                
 
                                
 
 
                                
 
                                
-plot_compare(other_plotter, units='thz')[source]
                                
+plot_compare(other_plotter, units='thz')[source]
 
                                plot two band structure for comparison. One is in red the other in blue.
 The two band structures need to be defined on the same symmetry lines!
 and the distance between symmetry lines is the one of the band structure
@@ -1302,7 +1302,7 @@ 
                                Submodules
 
                                
-save_plot(filename, img_format='eps', ylim=None, units='thz')[source]
                                
+save_plot(filename, img_format='eps', ylim=None, units='thz')[source]
 
                                Save matplotlib plot to a file.
                                
 
                                
 
                                Parameters:
                                
@@ -1318,7 +1318,7 @@ 
                                Submodules
 
                                
-show(ylim=None, units='thz')[source]
                                
+show(ylim=None, units='thz')[source]
 
                                Show the plot using matplotlib.
                                
 
                                
 
                                Parameters:
                                
@@ -1333,7 +1333,7 @@ 
                                Submodules
 
                                
-show_proj(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: str = 'thz', rgb_labels: tuple[str] | None = None)[source]
                                
+show_proj(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: str = 'thz', rgb_labels: tuple[str] | None = None)[source]
 
                                Show the projected plot using matplotlib.
                                
 
                                
 
                                Parameters:
                                
@@ -1357,7 +1357,7 @@ 
                                Submodules
 
                                
-class PhononDosPlotter(stack=False, sigma=None)[source]
                                
+class PhononDosPlotter(stack=False, sigma=None)[source]
 
                                Bases: object
                                
 
                                Class for plotting phonon DOSs. The interface is extremely flexible given there are many
 different ways in which people want to view DOS.
@@ -1381,7 +1381,7 @@ 
                                Submodules
 
                                
-add_dos(label, dos)[source]
                                
+add_dos(label, dos)[source]
 
                                Adds a dos for plotting.
                                
 
                                
 
                                Parameters:
                                
@@ -1395,7 +1395,7 @@ 
                                Submodules
 
                                
-add_dos_dict(dos_dict, key_sort_func=None)[source]
                                
+add_dos_dict(dos_dict, key_sort_func=None)[source]
 
                                Add a dictionary of doses, with an optional sorting function for the
 keys.
                                
 
                                
@@ -1410,7 +1410,7 @@ 
                                Submodules
 
                                
-get_dos_dict()[source]
                                
+get_dos_dict()[source]
 
                                Returns the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.
                                
@@ -1427,7 +1427,7 @@ 
                                Submodules
 
                                
-get_plot(xlim=None, ylim=None, units='thz')[source]
                                
+get_plot(xlim=None, ylim=None, units='thz')[source]
 
                                Get a matplotlib plot showing the DOS.
                                
 
                                
 
                                Parameters:
                                
@@ -1443,7 +1443,7 @@ 
                                Submodules
 
                                
-save_plot(filename, img_format='eps', xlim=None, ylim=None, units='thz')[source]
                                
+save_plot(filename, img_format='eps', xlim=None, ylim=None, units='thz')[source]
 
                                Save matplotlib plot to a file.
                                
 
                                
 
                                Parameters:
                                
@@ -1461,7 +1461,7 @@ 
                                Submodules
 
                                
-show(xlim=None, ylim=None, units='thz')[source]
                                
+show(xlim=None, ylim=None, units='thz')[source]
 
                                Show the plot using matplotlib.
                                
 
                                
 
                                Parameters:
                                
@@ -1479,7 +1479,7 @@ 
                                Submodules
 
                                
-class ThermoPlotter(dos, structure=None)[source]
                                
+class ThermoPlotter(dos, structure=None)[source]
 
                                Bases: object
                                
 
                                Plotter for thermodynamic properties obtained from phonon DOS.
 If the structure corresponding to the DOS, it will be used to extract the formula unit and provide
@@ -1494,7 +1494,7 @@ 
                                Submodules
 
                                
-plot_cv(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
                                
+plot_cv(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
 
                                Plots the constant volume specific heat C_v in a temperature range.
                                
 
                                
 
                                Parameters:
                                
@@ -1551,7 +1551,7 @@ 
                                Submodules
 
                                
-plot_entropy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
                                
+plot_entropy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
 
                                Plots the vibrational entrpy in a temperature range.
                                
 
                                
 
                                Parameters:
                                
@@ -1608,7 +1608,7 @@ 
                                Submodules
 
                                
-plot_helmholtz_free_energy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
                                
+plot_helmholtz_free_energy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
 
                                Plots the vibrational contribution to the Helmoltz free energy in a temperature range.
                                
 
                                
 
                                Parameters:
                                
@@ -1665,7 +1665,7 @@ 
                                Submodules
 
                                
-plot_internal_energy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
                                
+plot_internal_energy(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
 
                                Plots the vibrational internal energy in a temperature range.
                                
 
                                
 
                                Parameters:
                                
@@ -1722,7 +1722,7 @@ 
                                Submodules
 
                                
-plot_thermodynamic_properties(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
                                
+plot_thermodynamic_properties(tmin, tmax, ntemp, ylim=None, **kwargs)[source]
 
                                Plots all the thermodynamic properties in a temperature range.
                                
 
                                
 
                                Parameters:
                                
@@ -1781,7 +1781,7 @@ 
                                Submodules
 
                                
-freq_units(units)[source]
                                
+freq_units(units)[source]
 
                                
 
                                Parameters:
                                
 
                                units – str, accepted values: thz, ev, mev, ha, cm-1, cm^-1.
                                
@@ -1798,7 +1798,7 @@ 
                                Submodules
 
                                
-class ThermalDisplacementMatrices(thermal_displacement_matrix_cart, structure, temperature, thermal_displacement_matrix_cif=None)[source]
                                
+class ThermalDisplacementMatrices(thermal_displacement_matrix_cart, structure, temperature, thermal_displacement_matrix_cif=None)[source]
 
                                Bases: MSONable
                                
 
                                Class to handle thermal displacement matrices
 This class stores thermal displacement matrices in Ucart format.
                                
@@ -1823,42 +1823,42 @@ 
                                Submodules
 
                                
-property B[source]
                                
+property B[source]
 
                                Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.
 Returns: B as a numpy array, first dimension are the atoms in the structure.
                                
 
                                
 
 
                                
 
                                
-property U1U2U3[source]
                                
+property U1U2U3[source]
 
                                Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.
 Returns: numpy array of eigenvalues of Ucart,  first dimension are the atoms in the structure.
                                
 
                                
 
 
                                
 
                                
-property Ucif[source]
                                
+property Ucif[source]
 
                                Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.
 Returns: Ucif as a numpy array, first dimension are the atoms in the structure.
                                
 
                                
 
 
                                
 
                                
-property Ustar[source]
                                
+property Ustar[source]
 
                                Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.
 Returns: Ustar as a numpy array, first dimension are the atoms in the structure.
                                
 
                                
 
 
                                
 
                                
-property beta[source]
                                
+property beta[source]
 
                                Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.
 Returns: beta as a numpy array, first dimension are the atoms in the structure.
                                
 
                                
 
 
                                
 
                                
-compute_directionality_quality_criterion(other)[source]
                                
+compute_directionality_quality_criterion(other)[source]
 
                                Will compute directionality of prolate displacement ellipsoids as described in
 https://doi.org/10.1039/C9CE00794F with the earlier implementation: https://github.com/damMroz/Angle/.
                                
 
                                
@@ -1887,7 +1887,7 @@ 
                                Submodules
 
                                
-static from_Ucif(thermal_displacement_matrix_cif, structure, temperature)[source]
                                
+static from_Ucif(thermal_displacement_matrix_cif, structure, temperature)[source]
 
                                Starting from a numpy array, it will convert Ucif values into Ucart values and initialize the class.
                                
 
                                
 
                                Parameters:
                                
@@ -1909,7 +1909,7 @@ 
                                Submodules
 
                                
-static from_cif_P1(filename: str)[source]
                                
+static from_cif_P1(filename: str)[source]
 
                                Reads a cif with P1 symmetry including positions and ADPs.
 Currently, no check of symmetry is performed as CifParser methods cannot be easily reused
 :param filename: Filename of the cif.
                                
@@ -1918,7 +1918,7 @@ 
                                Submodules
 
                                
-static from_structure_with_site_properties_Ucif(structure: Structure, temperature: float | None = None)[source]
                                
+static from_structure_with_site_properties_Ucif(structure: Structure, temperature: float | None = None)[source]
 
                                Will create this object with the help of a structure with site properties.
                                
 
                                
 
                                Parameters:
                                
@@ -1934,7 +1934,7 @@ 
                                Submodules
 
                                
-static get_full_matrix(thermal_displacement)[source]
                                
+static get_full_matrix(thermal_displacement)[source]
 
                                Transfers the reduced matrix to the full matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).
                                
 
                                
 
                                Parameters:
                                
@@ -1948,7 +1948,7 @@ 
                                Submodules
 
                                
-static get_reduced_matrix(thermal_displacement)[source]
                                
+static get_reduced_matrix(thermal_displacement)[source]
 
                                Transfers the full matrix to reduced matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).
                                
 
                                
 
                                Parameters:
                                
@@ -1962,13 +1962,13 @@ 
                                Submodules
 
                                
-property ratio_prolate[source]
                                
+property ratio_prolate[source]
 
                                This will compute ratio between largest and smallest eigenvalue of Ucart.
                                
 
                                
 
 
                                
 
                                
-to_structure_with_site_properties_Ucif()[source]
                                
+to_structure_with_site_properties_Ucif()[source]
 
                                Transfers this object into a structure with site properties (Ucif).
 This is useful for sorting the atoms in the structure including site properties.
 E.g., with code like this:
@@ -1982,7 +1982,7 @@ 
                                Submodules
 
                                
-visualize_directionality_quality_criterion(other, filename: str = 'visualization.vesta', which_structure: int = 0)[source]
                                
+visualize_directionality_quality_criterion(other, filename: str = 'visualization.vesta', which_structure: int = 0)[source]
 
                                Will create a VESTA file for visualization of the directionality criterion.
                                
 
                                
 
                                Parameters:
                                
@@ -1998,7 +1998,7 @@ 
                                Submodules
 
                                
-write_cif(filename)[source]
                                
+write_cif(filename)[source]
 
                                Writes a cif including thermal displacements.
                                
 
                                
 
                                Parameters:
                                
diff --git a/docs/pymatgen.symmetry.html b/docs/pymatgen.symmetry.html
index 1c22b8fa425..24c8454b5e4 100644
--- a/docs/pymatgen.symmetry.html
+++ b/docs/pymatgen.symmetry.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.symmetry package — pymatgen 2023.7.14 documentation
+  pymatgen.symmetry package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                
-                2023.7.14
+                2023.7.17
               
                                
 
                                
   
@@ -136,7 +136,7 @@ 
                                Submodules
 
                                
-class PointGroupAnalyzer(mol, tolerance=0.3, eigen_tolerance=0.01, matrix_tolerance=0.1)[source]
                                
+class PointGroupAnalyzer(mol, tolerance=0.3, eigen_tolerance=0.01, matrix_tolerance=0.1)[source]
 
                                Bases: object
                                
 
                                A class to analyze the point group of a molecule.
                                
 
                                The general outline of the algorithm is as follows:
                                
@@ -179,7 +179,7 @@ 
                                Submodules
 
                                
-get_equivalent_atoms()[source]
                                
+get_equivalent_atoms()[source]
 
                                Returns sets of equivalent atoms with symmetry operations.
                                
 
                                
 
                                Parameters:
                                
@@ -205,19 +205,19 @@ 
                                Submodules
 
                                
-get_pointgroup()[source]
                                
+get_pointgroup()[source]
 
                                Returns a PointGroup object for the molecule.
                                
 
                                
 
 
                                
 
                                
-get_rotational_symmetry_number()[source]
                                
+get_rotational_symmetry_number()[source]
 
                                Return the rotational symmetry number.
                                
 
                                
 
 
                                
 
                                
-get_symmetry_operations()[source]
                                
+get_symmetry_operations()[source]
 
                                Return symmetry operations as a list of SymmOp objects. Returns Cartesian coord
 symmops.
                                
 
                                
@@ -232,12 +232,12 @@ 
                                Submodules
 
                                
-inversion_op = Rot: [[-1. -0. -0.]  [-0. -1. -0.]  [-0. -0. -1.]] tau [0. 0. 0.][source]
                                
+inversion_op = Rot: [[-1. -0. -0.]  [-0. -1. -0.]  [-0. -0. -1.]] tau [0. 0. 0.][source]
 
                                
 
 
                                
 
                                
-is_valid_op(symmop) → bool[source]
                                
+is_valid_op(symmop) → bool[source]
 
                                Check if a particular symmetry operation is a valid symmetry operation for a
 molecule, i.e., the operation maps all atoms to another equivalent atom.
                                
 
                                
@@ -255,7 +255,7 @@ 
                                Submodules
 
                                
-symmetrize_molecule()[source]
                                
+symmetrize_molecule()[source]
 
                                Returns a symmetrized molecule.
                                
 
                                The equivalent atoms obtained via
 get_equivalent_atoms()
@@ -292,12 +292,12 @@ 
                                Submodules
 
                                
-class PointGroupOperations(sch_symbol, operations, tol: float = 0.1)[source]
                                
+class PointGroupOperations(sch_symbol, operations, tol: float = 0.1)[source]
 
                                Bases: list
                                
 
                                Defines a point group, which is essentially a sequence of symmetry operations.
                                
 
                                
 
                                
-sch_symbol[source]
                                
+sch_symbol[source]
 
                                Schoenflies symbol of the point group.
                                
 
                                
 
@@ -317,7 +317,7 @@ 
                                Submodules
 
                                
-class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance=5.0)[source]
                                
+class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance=5.0)[source]
 
                                Bases: object
                                
 
                                Takes a pymatgen.core.structure.Structure object and a symprec.
                                
 
                                Uses spglib to perform various symmetry finding operations.
                                
@@ -338,7 +338,7 @@ 
                                Submodules
 
                                
-find_primitive(keep_site_properties=False)[source]
                                
+find_primitive(keep_site_properties=False)[source]
 
                                Find a primitive version of the unit cell.
                                
 
                                
 
                                Parameters:
                                
@@ -361,7 +361,7 @@ 
                                Submodules
 
                                
-get_conventional_standard_structure(international_monoclinic=True, keep_site_properties=False)[source]
                                
+get_conventional_standard_structure(international_monoclinic=True, keep_site_properties=False)[source]
 
                                Gives a structure with a conventional cell according to certain standards. The
 standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -392,7 +392,7 @@ 
                                Submodules
 
                                
-get_conventional_to_primitive_transformation_matrix(international_monoclinic=True)[source]
                                
+get_conventional_to_primitive_transformation_matrix(international_monoclinic=True)[source]
 
                                Gives the transformation matrix to transform a conventional unit cell to a
 primitive cell according to certain standards the standards are defined in
 Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure
@@ -411,7 +411,7 @@ 
                                Submodules
 
                                
-get_crystal_system() → Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic'][source]
                                
+get_crystal_system() → Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic'][source]
 
                                Get the crystal system for the structure, e.g., (triclinic, orthorhombic,
 cubic, etc.).
                                
 
                                
@@ -429,7 +429,7 @@ 
                                Submodules
 
                                
-get_hall() → str[source]
                                
+get_hall() → str[source]
 
                                Returns Hall symbol for structure.
                                
 
                                
 
                                Returns:
                                
@@ -443,7 +443,7 @@ 
                                Submodules
 
                                
-get_ir_reciprocal_mesh(mesh=(10, 10, 10), is_shift=(0, 0, 0))[source]
                                
+get_ir_reciprocal_mesh(mesh=(10, 10, 10), is_shift=(0, 0, 0))[source]
 
                                k-point mesh of the Brillouin zone generated taken into account symmetry.The
 method returns the irreducible kpoints of the mesh and their weights.
                                
 
                                
@@ -467,7 +467,7 @@ 
                                Submodules
 
                                
-get_ir_reciprocal_mesh_map(mesh=(10, 10, 10), is_shift=(0, 0, 0))[source]
                                
+get_ir_reciprocal_mesh_map(mesh=(10, 10, 10), is_shift=(0, 0, 0))[source]
 
                                Same as ‘get_ir_reciprocal_mesh’ but the full grid together with the mapping
 that maps a reducible to an irreducible kpoint is returned.
                                
 
                                
@@ -491,7 +491,7 @@ 
                                Submodules
 
                                
-get_kpoint_weights(kpoints, atol=1e-05)[source]
                                
+get_kpoint_weights(kpoints, atol=1e-05)[source]
 
                                Calculate the weights for a list of kpoints.
                                
 
                                
 
                                Parameters:
                                
@@ -510,7 +510,7 @@ 
                                Submodules
 
                                
-get_lattice_type() → Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'hexagonal', 'cubic'][source]
                                
+get_lattice_type() → Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'hexagonal', 'cubic'][source]
 
                                Get the lattice for the structure, e.g., (triclinic, orthorhombic, cubic,
 etc.).This is the same as the crystal system with the exception of the
 hexagonal/rhombohedral lattice.
                                
@@ -529,7 +529,7 @@ 
                                Submodules
 
                                
-get_point_group_operations(cartesian=False)[source]
                                
+get_point_group_operations(cartesian=False)[source]
 
                                Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord symmops. But Cartesian can be returned too.
                                
 
                                
@@ -548,7 +548,7 @@ 
                                Submodules
 
                                
-get_point_group_symbol() → str[source]
                                
+get_point_group_symbol() → str[source]
 
                                Get the point group associated with the structure.
                                
 
                                
 
                                Returns:
                                
@@ -562,7 +562,7 @@ 
                                Submodules
 
                                
-get_primitive_standard_structure(international_monoclinic=True, keep_site_properties=False)[source]
                                
+get_primitive_standard_structure(international_monoclinic=True, keep_site_properties=False)[source]
 
                                Gives a structure with a primitive cell according to certain standards the
 standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -590,7 +590,7 @@ 
                                Submodules
 
                                
-get_refined_structure(keep_site_properties=False)[source]
                                
+get_refined_structure(keep_site_properties=False)[source]
 
                                Get the refined structure based on detected symmetry. The refined structure is
 a conventional cell setting with atoms moved to the expected symmetry positions.
                                
 
                                
@@ -612,7 +612,7 @@ 
                                Submodules
 
                                
-get_space_group_number() → int[source]
                                
+get_space_group_number() → int[source]
 
                                Get the international spacegroup number (e.g., 62) for structure.
                                
 
                                
 
                                Returns:
                                
@@ -626,7 +626,7 @@ 
                                Submodules
 
                                
-get_space_group_operations() → SpacegroupOperations[source]
                                
+get_space_group_operations() → SpacegroupOperations[source]
 
                                Get the SpacegroupOperations for the Structure.
                                
 
                                
 
                                Returns:
                                
@@ -637,7 +637,7 @@ 
                                Submodules
 
                                
-get_space_group_symbol() → str[source]
                                
+get_space_group_symbol() → str[source]
 
                                Get the spacegroup symbol (e.g., Pnma) for structure.
                                
 
                                
 
                                Returns:
                                
@@ -651,7 +651,7 @@ 
                                Submodules
 
                                
-get_symmetrized_structure()[source]
                                
+get_symmetrized_structure()[source]
 
                                Get a symmetrized structure. A symmetrized structure is one where the sites
 have been grouped into symmetrically equivalent groups.
                                
 
                                
@@ -663,7 +663,7 @@ 
                                Submodules
 
                                
-get_symmetry_dataset()[source]
                                
+get_symmetry_dataset()[source]
 
                                Returns the symmetry dataset as a dict.
                                
 
                                
 
                                Returns:
                                
@@ -690,7 +690,7 @@ 
                                Submodules
 
                                
-get_symmetry_operations(cartesian=False)[source]
                                
+get_symmetry_operations(cartesian=False)[source]
 
                                Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord symmops. But Cartesian can be returned too.
                                
 
                                
@@ -705,7 +705,7 @@ 
                                Submodules
 
                                
-is_laue() → bool[source]
                                
+is_laue() → bool[source]
 
                                Check if the point group of the structure has Laue symmetry (centrosymmetry).
                                
 
                                
 
@@ -713,7 +713,7 @@ 
                                Submodules
 
                                
-class SpacegroupOperations(int_symbol, int_number, symmops)[source]
                                
+class SpacegroupOperations(int_symbol, int_number, symmops)[source]
 
                                Bases: list
                                
 
                                Represents a space group, which is a collection of symmetry operations.
                                
 
                                
@@ -728,7 +728,7 @@ 
                                Submodules
 
                                
-are_symmetrically_equivalent(sites1, sites2, symm_prec=0.001) → bool[source]
                                
+are_symmetrically_equivalent(sites1, sites2, symm_prec=0.001) → bool[source]
 
                                Given two sets of PeriodicSites, test if they are actually symmetrically
 equivalent under this space group. Useful, for example, if you want to test if
 selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as
@@ -758,7 +758,7 @@ 
                                Submodules
 
                                
-cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]
                                
+cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]
 
                                Cluster sites based on distance and species type.
                                
 
                                
 
                                Parameters:
                                
@@ -782,7 +782,7 @@ 
                                Submodules
 
                                
-generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]
                                
+generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]
 
                                Recursive algorithm to permute through all possible combinations of the initially
 supplied symmetry operations to arrive at a complete set of operations mapping a
 single atom to all other equivalent atoms in the point group. This assumes that the
@@ -805,7 +805,7 @@ 
                                Submodules
 
                                
-iterative_symmetrize(mol, max_n=10, tolerance=0.3, epsilon=0.01)[source]
                                
+iterative_symmetrize(mol, max_n=10, tolerance=0.3, epsilon=0.01)[source]
 
                                Returns a symmetrized molecule.
                                
 
                                The equivalent atoms obtained via
 get_equivalent_atoms()
@@ -854,7 +854,7 @@ 
                                Submodules
 
                                
-class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                
+class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
 
                                Bases: KPathBase
                                
 
                                This class generates path along high symmetry lines in the
 Brillouin zone according to different conventions.
@@ -899,7 +899,7 @@ 
                                Submodules
 
                                
-property equiv_labels[source]
                                
+property equiv_labels[source]
 
                                Returns:
 The correspondence between the kpoint symbols in the Latimer and
 Munro convention, Setyawan and Curtarolo, and Hinuma
@@ -908,7 +908,7 @@ 
                                Submodules
 
                                
-static get_continuous_path(bandstructure)[source]
                                
+static get_continuous_path(bandstructure)[source]
 
                                Obtain a continuous version of an inputted path using graph theory.
 This routine will attempt to add connections between nodes of
 odd-degree to ensure a Eulerian path can be formed. Initial
@@ -923,7 +923,7 @@ 
                                Submodules
 
                                
-property label_index[source]
                                
+property label_index[source]
 
                                Returns:
 The correspondence between numbers and kpoint symbols for the
 combined kpath generated when path_type = ‘all’. None otherwise.
                                
@@ -931,7 +931,7 @@ 
                                Submodules
 
                                
-property path_lengths[source]
                                
+property path_lengths[source]
 
                                Returns:
 List of lengths of the Latimer and Munro, Setyawan and Curtarolo, and Hinuma
 conventions in the combined HighSymmKpath object when path_type = ‘all’ respectively.
@@ -940,7 +940,7 @@ 
                                Submodules
 
                                
-property path_type[source]
                                
+property path_type[source]
 
                                Returns:
 The type of kpath chosen.
                                
 
                                
@@ -955,25 +955,25 @@ 
                                Submodules
 
                                
-class PointGroup(*args, **kwargs)[source]
                                
+class PointGroup(*args, **kwargs)[source]
 
                                Bases: PointGroup
                                
 
                                Class representing a Point Group, with generators and symmetry operations.
                                
 
                                
 
                                
-symbol[source]
                                
+symbol[source]
 
                                Full International or Hermann-Mauguin Symbol.
                                
 
                                
 
 
                                
 
                                
-generators[source]
                                
+generators[source]
 
                                List of generator matrices. Note that 3x3 matrices are used for Point
 Groups.
                                
 
                                
 
 
                                
 
                                
-symmetry_ops[source]
                                
+symmetry_ops[source]
 
                                Full set of symmetry operations as matrices.
                                
 
                                
 
@@ -987,31 +987,31 @@ 
                                Submodules
 
                                
-class SpaceGroup(*args, **kwargs)[source]
                                
+class SpaceGroup(*args, **kwargs)[source]
 
                                Bases: SpaceGroup
                                
 
                                Class representing a SpaceGroup.
                                
 
                                
 
                                
-symbol[source]
                                
+symbol[source]
 
                                Full International or Hermann-Mauguin Symbol.
                                
 
                                
 
 
                                
 
                                
-int_number[source]
                                
+int_number[source]
 
                                International number
                                
 
                                
 
 
                                
 
                                
-generators[source]
                                
+generators[source]
 
                                List of generator matrices. Note that 4x4 matrices are used for Space
 Groups.
                                
 
                                
 
 
                                
 
                                
-order[source]
                                
+order[source]
 
                                Order of Space Group
                                
 
                                
 
@@ -1035,12 +1035,12 @@ 
                                Submodules
 
                                
-class SymmetryGroup[source]
                                
+class SymmetryGroup[source]
 
                                Bases: Sequence, Stringify
                                
 
                                Abstract class representing a symmetry group.
                                
 
                                
 
                                
-is_subgroup(supergroup: SymmetryGroup) → bool[source]
                                
+is_subgroup(supergroup: SymmetryGroup) → bool[source]
 
                                True if this group is a subgroup of the supplied group.
                                
 
                                
 
                                Parameters:
                                
@@ -1054,7 +1054,7 @@ 
                                Submodules
 
                                
-is_supergroup(subgroup: SymmetryGroup) → bool[source]
                                
+is_supergroup(subgroup: SymmetryGroup) → bool[source]
 
                                True if this group is a supergroup of the supplied group.
                                
 
                                
 
                                Parameters:
                                
@@ -1068,14 +1068,14 @@ 
                                Submodules
 
                                
-abstract property symmetry_ops: set[SymmOp][source]
                                
+abstract property symmetry_ops: set[SymmOp][source]
 
                                Returns:
 List of symmetry operations associated with the group.
                                
 
                                
 
 
                                
 
                                
-to_latex_string() → str[source]
                                
+to_latex_string() → str[source]
 
                                
 
                                Returns:
                                
 
                                A latex formatted group symbol with proper subscripts and overlines.
                                
@@ -1087,7 +1087,7 @@ 
                                Submodules
 
                                
-in_array_list(array_list: list[np.ndarray] | np.ndarray, arr: np.ndarray, tol: float = 1e-05) → bool[source]
                                
+in_array_list(array_list: list[np.ndarray] | np.ndarray, arr: np.ndarray, tol: float = 1e-05) → bool[source]
 
                                Extremely efficient nd-array comparison using numpy’s broadcasting. This
 function checks if a particular array a, is present in a list of arrays.
 It works for arrays of any size, e.g., even matrix searches.
                                
@@ -1107,7 +1107,7 @@ 
                                Submodules
 
                                
-sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]
                                
+sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]
 
                                Obtains a SpaceGroup name from its international number.
                                
 
                                
 
                                Parameters:
                                
@@ -1132,7 +1132,7 @@ 
                                Submodules
 
                                
-class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]
                                
+class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]
 
                                Bases: object
                                
 
                                This is the base class for classes used to generate high-symmetry
 paths in reciprocal space (k-paths) for band structure calculations.
                                
@@ -1148,7 +1148,7 @@ 
                                Submodules**kwargs: Other keyword arguments supported by subclasses.
                                
 
                                
 
                                
-get_kpoints(line_density=20, coords_are_cartesian=True)[source]
                                
+get_kpoints(line_density=20, coords_are_cartesian=True)[source]
 
                                Returns:
 kpoints along the path in Cartesian coordinates
 together with the critical-point labels.
                                
@@ -1156,28 +1156,28 @@ 
                                Submodules
 
                                
-property kpath[source]
                                
+property kpath[source]
 
                                Returns:
 The symmetry line path in reciprocal space.
                                
 
                                
 
 
                                
 
                                
-property lattice[source]
                                
+property lattice[source]
 
                                Returns:
 The real space lattice.
                                
 
                                
 
 
                                
 
                                
-property rec_lattice[source]
                                
+property rec_lattice[source]
 
                                Returns:
 The reciprocal space lattice.
                                
 
                                
 
 
                                
 
                                
-property structure[source]
                                
+property structure[source]
 
                                Returns:
 The input structure.
                                
 
                                
@@ -1186,7 +1186,7 @@ 
                                Submodules
 
                                
-class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                
+class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
 
                                Bases: KPathBase
                                
 
                                This class looks for a path along high-symmetry lines in the
 Brillouin zone. It is based on the method outlined in:
@@ -1230,19 +1230,19 @@ 
                                Submodules
 
                                
-static LabelPoints(index)[source]
                                
+static LabelPoints(index)[source]
 
                                Axes used in generating labels for Latimer-Munro convention.
                                
 
                                
 
 
                                
 
                                
-static LabelSymbol(index)[source]
                                
+static LabelSymbol(index)[source]
 
                                Letters used in generating labels for the Latimer-Munro convention.
                                
 
                                
 
 
                                
 
                                
-property mag_type[source]
                                
+property mag_type[source]
 
                                Returns:
 The type of magnetic space group as a string.
 Current implementation does not distinguish
@@ -1254,7 +1254,7 @@ 
                                Submodules
 
                                
-class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]
                                
+class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]
 
                                Bases: KPathBase
                                
 
                                This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on
 Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., & Tanaka, I. (2017). Band structure diagram paths
@@ -1280,7 +1280,7 @@ 
                                Submodules
 
                                
-class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]
                                
+class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]
 
                                Bases: KPathBase
                                
 
                                This class looks for a path along high-symmetry lines in
 the Brillouin zone.
@@ -1308,160 +1308,160 @@ 
                                Submodules
 
                                
-bcc()[source]
                                
+bcc()[source]
 
                                BCC Path.
                                
 
                                
 
 
                                
 
                                
-bctet1(c, a)[source]
                                
+bctet1(c, a)[source]
 
                                BCT1 Path.
                                
 
                                
 
 
                                
 
                                
-bctet2(c, a)[source]
                                
+bctet2(c, a)[source]
 
                                BCT2 Path.
                                
 
                                
 
 
                                
 
                                
-property conventional[source]
                                
+property conventional[source]
 
                                Returns:
 The conventional cell structure.
                                
 
                                
 
 
                                
 
                                
-cubic()[source]
                                
+cubic()[source]
 
                                CUB Path.
                                
 
                                
 
 
                                
 
                                
-fcc()[source]
                                
+fcc()[source]
 
                                FCC Path.
                                
 
                                
 
 
                                
 
                                
-hex()[source]
                                
+hex()[source]
 
                                HEX Path.
                                
 
                                
 
 
                                
 
                                
-mcl(b, c, beta)[source]
                                
+mcl(b, c, beta)[source]
 
                                MCL Path.
                                
 
                                
 
 
                                
 
                                
-mclc1(a, b, c, alpha)[source]
                                
+mclc1(a, b, c, alpha)[source]
 
                                MCLC1 Path.
                                
 
                                
 
 
                                
 
                                
-mclc2(a, b, c, alpha)[source]
                                
+mclc2(a, b, c, alpha)[source]
 
                                MCLC2 Path.
                                
 
                                
 
 
                                
 
                                
-mclc3(a, b, c, alpha)[source]
                                
+mclc3(a, b, c, alpha)[source]
 
                                MCLC3 Path.
                                
 
                                
 
 
                                
 
                                
-mclc4(a, b, c, alpha)[source]
                                
+mclc4(a, b, c, alpha)[source]
 
                                MCLC4 Path.
                                
 
                                
 
 
                                
 
                                
-mclc5(a, b, c, alpha)[source]
                                
+mclc5(a, b, c, alpha)[source]
 
                                MCLC5 Path.
                                
 
                                
 
 
                                
 
                                
-orc()[source]
                                
+orc()[source]
 
                                ORC Path.
                                
 
                                
 
 
                                
 
                                
-orcc(a, b, c)[source]
                                
+orcc(a, b, c)[source]
 
                                ORCC Path.
                                
 
                                
 
 
                                
 
                                
-orcf1(a, b, c)[source]
                                
+orcf1(a, b, c)[source]
 
                                ORFC1 Path.
                                
 
                                
 
 
                                
 
                                
-orcf2(a, b, c)[source]
                                
+orcf2(a, b, c)[source]
 
                                ORFC2 Path.
                                
 
                                
 
 
                                
 
                                
-orcf3(a, b, c)[source]
                                
+orcf3(a, b, c)[source]
 
                                ORFC3 Path.
                                
 
                                
 
 
                                
 
                                
-orci(a, b, c)[source]
                                
+orci(a, b, c)[source]
 
                                ORCI Path.
                                
 
                                
 
 
                                
 
                                
-property prim[source]
                                
+property prim[source]
 
                                Returns:
 The primitive cell structure.
                                
 
                                
 
 
                                
 
                                
-property prim_rec[source]
                                
+property prim_rec[source]
 
                                Returns:
 The primitive reciprocal cell structure.
                                
 
                                
 
 
                                
 
                                
-rhl1(alpha)[source]
                                
+rhl1(alpha)[source]
 
                                RHL1 Path.
                                
 
                                
 
 
                                
 
                                
-rhl2(alpha)[source]
                                
+rhl2(alpha)[source]
 
                                RHL2 Path.
                                
 
                                
 
 
                                
 
                                
-tet()[source]
                                
+tet()[source]
 
                                TET Path.
                                
 
                                
 
 
                                
 
                                
-tria()[source]
                                
+tria()[source]
 
                                TRI1a Path.
                                
 
                                
 
 
                                
 
                                
-trib()[source]
                                
+trib()[source]
 
                                TRI1b Path.
                                
 
                                
 
@@ -1473,7 +1473,7 @@ 
                                Submodules
 
                                
-class MagneticSpaceGroup(*args, **kwargs)[source]
                                
+class MagneticSpaceGroup(*args, **kwargs)[source]
 
                                Bases: MagneticSpaceGroup
                                
 
                                Representation of a magnetic space group.
                                
 
                                Initializes a MagneticSpaceGroup from its Belov, Neronova and
@@ -1552,7 +1552,7 @@ 
                                Submodules
 
                                
-class JonesFaithfulTransformation(P, p)[source]
                                
+class JonesFaithfulTransformation(P, p)[source]
 
                                Bases: object
                                
 
                                Transformation for space-groups defined in a non-standard setting.
                                
 
                                Transform between settings using matrix P and origin shift vector p,
@@ -1578,7 +1578,7 @@ 
                                Submodules
 
                                
-property P: list[list[float]][source]
                                
+property P: list[list[float]][source]
 
                                transformation matrix
                                
 
                                
 
                                Type:
                                
@@ -1589,7 +1589,7 @@ 
                                Submodules
 
                                
-classmethod from_origin_shift(origin_shift='0,0,0')[source]
                                
+classmethod from_origin_shift(origin_shift='0,0,0')[source]
 
                                Construct SpaceGroupTransformation from its origin shift string.
                                
 
                                
 
                                Parameters:
                                
@@ -1603,7 +1603,7 @@ 
                                Submodules
 
                                
-classmethod from_transformation_string(transformation_string='a,b,c;0,0,0')[source]
                                
+classmethod from_transformation_string(transformation_string='a,b,c;0,0,0')[source]
 
                                Construct SpaceGroupTransformation from its transformation string.
                                
 
                                
 
                                Parameters:
                                
@@ -1617,7 +1617,7 @@ 
                                Submodules
 
                                
-property inverse: JonesFaithfulTransformation[source]
                                
+property inverse: JonesFaithfulTransformation[source]
 
                                JonesFaithfulTransformation
                                
 
                                
 
                                Type:
                                
@@ -1628,7 +1628,7 @@ 
                                Submodules
 
                                
-property p: list[float][source]
                                
+property p: list[float][source]
 
                                translation vector
                                
 
                                
 
                                Type:
                                
@@ -1639,7 +1639,7 @@ 
                                Submodules
 
                                
-static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | np.ndarray, list[float]][source]
                                
+static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | np.ndarray, list[float]][source]
 
                                
 
                                Parameters:
                                
 
                                transformation_string (str, optional) – Defaults to “a,b,c;0,0,0”.
                                
@@ -1658,25 +1658,25 @@ 
                                Submodules
 
                                
-transform_coords(coords: list[list[float]] | np.ndarray) → list[list[float]][source]
                                
+transform_coords(coords: list[list[float]] | np.ndarray) → list[list[float]][source]
 
                                Takes a list of coordinates and transforms them.
                                
 
                                
 
 
                                
 
                                
-transform_lattice(lattice: Lattice) → Lattice[source]
                                
+transform_lattice(lattice: Lattice) → Lattice[source]
 
                                Transforms a lattice.
                                
 
                                
 
 
                                
 
                                
-transform_symmop(symmop: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]
                                
+transform_symmop(symmop: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]
 
                                Takes a symmetry operation and transforms it.
                                
 
                                
 
 
                                
 
                                
-property transformation_string: str[source]
                                
+property transformation_string: str[source]
 
                                transformation string
                                
 
                                
 
                                Type:
                                
@@ -1693,7 +1693,7 @@ 
                                Submodules
 
                                
-get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]
                                
+get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]
 
                                Get all the point group operations shared by a pair of atomic sites
 in the form [[point operations of site index 1],[],…,[]].
                                
 
                                
@@ -1712,7 +1712,7 @@ 
                                Submodules
 
                                
-get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]
                                
+get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]
 
                                Get all the point group operations centered on each atomic site
 in the form [[point operations of site index 1]…[[point operations of site index N]]].
                                
 
                                
@@ -1734,7 +1734,7 @@ 
                                Submodules
 
                                
-class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]
                                
+class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]
 
                                Bases: Structure
                                
 
                                This class represents a symmetrized structure, i.e. a structure
 where the spacegroup and symmetry operations are defined. This class is
@@ -1752,7 +1752,7 @@ 
                                Submodules
 
                                
-as_dict()[source]
                                
+as_dict()[source]
 
                                
 
                                Returns:
                                
 
                                MSONable dict
                                
@@ -1762,7 +1762,7 @@ 
                                Submodules
 
                                
-copy()[source]
                                
+copy()[source]
 
                                
 
                                Returns:
                                
 
                                Copy of structure.
                                
@@ -1772,7 +1772,7 @@ 
                                Submodules
 
                                
-find_equivalent_sites(site: PeriodicSite) → list[pymatgen.core.sites.PeriodicSite][source]
                                
+find_equivalent_sites(site: PeriodicSite) → list[pymatgen.core.sites.PeriodicSite][source]
 
                                Finds all symmetrically equivalent sites for a particular site.
                                
 
                                
 
                                Parameters:
                                
@@ -1792,7 +1792,7 @@ 
                                Submodules
 
                                
-classmethod from_dict(dct)[source]
                                
+classmethod from_dict(dct)[source]
 
                                
 
                                Parameters:
                                
 
                                d – Dict representation
                                
diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html
index 69ec326f73f..a5b7c3bdbe3 100644
--- a/docs/pymatgen.transformations.html
+++ b/docs/pymatgen.transformations.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.transformations package — pymatgen 2023.7.14 documentation
+  pymatgen.transformations package — pymatgen 2023.7.17 documentation
       
       
       
@@ -40,7 +40,7 @@
              pymatgen
           
               
                                
-                2023.7.14
+                2023.7.17
               
                                
 
                                
   
@@ -129,7 +129,7 @@ 
                                Submodules
 
                                
-class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                
+class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
 
                                Bases: AbstractTransformation
                                
 
                                Create absorbate structures.
                                
 
                                Use AdsorbateSiteFinder to add an absorbate to a slab.
                                
@@ -158,7 +158,7 @@ 
                                Submodules
 
                                
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                
 
                                Parameters:
                                
 
                                  
@@ -174,7 +174,7 @@ 
                                  Submodules
 
                                  
-property inverse[source]
                                  
+property inverse[source]
 
                                  None.
                                  
 
                                  
 
                                  Type:
                                  
@@ -185,7 +185,7 @@ 
                                  Submodules
 
                                  
-property is_one_to_many: bool[source]
                                  
+property is_one_to_many: bool[source]
 
                                  True.
                                  
 
                                  
 
                                  Type:
                                  
@@ -198,7 +198,7 @@ 
                                  Submodules
 
                                  
-class ChargeBalanceTransformation(charge_balance_sp)[source]
                                  
+class ChargeBalanceTransformation(charge_balance_sp)[source]
 
                                  Bases: AbstractTransformation
                                  
 
                                  This is a transformation that disorders a structure to make it charge
 balanced, given an oxidation state-decorated structure.
                                  
@@ -210,7 +210,7 @@ 
                                  Submodules
 
                                  
-apply_transformation(structure: Structure)[source]
                                  
+apply_transformation(structure: Structure)[source]
 
                                  Applies the transformation.
                                  
 
                                  
 
                                  Parameters:
                                  
@@ -224,7 +224,7 @@ 
                                  Submodules
 
                                  
-property inverse[source]
                                  
+property inverse[source]
 
                                  None.
                                  
 
                                  
 
                                  Type:
                                  
@@ -235,7 +235,7 @@ 
                                  Submodules
 
                                  
-property is_one_to_many: bool[source]
                                  
+property is_one_to_many: bool[source]
 
                                  False.
                                  
 
                                  
 
                                  Type:
                                  
@@ -248,7 +248,7 @@ 
                                  Submodules
 
                                  
-class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, force_diagonal: bool = False, force_90_degrees: bool = False, angle_tolerance: float = 0.001)[source]
                                  
+class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, force_diagonal: bool = False, force_90_degrees: bool = False, angle_tolerance: float = 0.001)[source]
 
                                  Bases: AbstractTransformation
                                  
 
                                  A transformation that aims to generate a nearly cubic supercell structure
 from a structure.
                                  
@@ -278,7 +278,7 @@ 
                                  Submodules
 
                                  
-apply_transformation(structure: Structure) → Structure[source]
                                  
+apply_transformation(structure: Structure) → Structure[source]
 
                                  The algorithm solves for a transformation matrix that makes the
 supercell cubic. The matrix must have integer entries, so entries are
 rounded (in such a way that forces the matrix to be non-singular). From
@@ -301,14 +301,14 @@ 
                                  Submodules
 
                                  
-property inverse[source]
                                  
+property inverse[source]
 
                                  Returns:
 None.
                                  
 
                                  
 
 
                                  
 
                                  
-property is_one_to_many: bool[source]
                                  
+property is_one_to_many: bool[source]
 
                                  Returns:
 False.
                                  
 
                                  
@@ -317,7 +317,7 @@ 
                                  Submodules
 
                                  
-class DisorderOrderedTransformation(max_sites_to_merge=2)[source]
                                  
+class DisorderOrderedTransformation(max_sites_to_merge=2)[source]
 
                                  Bases: AbstractTransformation
                                  
 
                                  Not to be confused with OrderDisorderedTransformation,
 this transformation attempts to obtain a
@@ -335,7 +335,7 @@ 
                                  Submodules
 
                                  
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                  
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                  
 
                                  Parameters:
                                  
 
                                    
@@ -353,7 +353,7 @@ 
                                    Submodules
 
                                    
-property inverse[source]
                                    
+property inverse[source]
 
                                    None.
                                    
 
                                    
 
                                    Type:
                                    
@@ -364,7 +364,7 @@ 
                                    Submodules
 
                                    
-property is_one_to_many: bool[source]
                                    
+property is_one_to_many: bool[source]
 
                                    True.
                                    
 
                                    
 
                                    Type:
                                    
@@ -377,7 +377,7 @@ 
                                    Submodules
 
                                    
-class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]
                                    
+class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]
 
                                    Bases: AbstractTransformation
                                    
 
                                    A transformation that performs doping of a structure.
                                    
 
                                    
@@ -410,7 +410,7 @@ 
                                    Submodules
 
                                    
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                    
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                    
 
                                    Parameters:
                                    
 
                                      
@@ -431,7 +431,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -442,7 +442,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      True.
                                      
 
                                      
 
                                      Type:
                                      
@@ -455,7 +455,7 @@ 
                                      Submodules
 
                                      
-class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]
                                      
+class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      Order a disordered structure using enumlib. For complete orderings, this
 generally produces fewer structures that the OrderDisorderedStructure
@@ -507,7 +507,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                      
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                      Returns either a single ordered structure or a sequence of all ordered
 structures.
                                      
 
                                      
@@ -534,7 +534,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -545,7 +545,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      True.
                                      
 
                                      
 
                                      Type:
                                      
@@ -558,7 +558,7 @@ 
                                      Submodules
 
                                      
-class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift=None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]
                                      
+class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift=None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      A transformation that creates a gb from a bulk structure.
                                      
 
                                      
@@ -624,7 +624,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure)[source]
                                      
+apply_transformation(structure: Structure)[source]
 
                                      Applies the transformation.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -643,7 +643,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -654,7 +654,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      False.
                                      
 
                                      
 
                                      Type:
                                      
@@ -667,7 +667,7 @@ 
                                      Submodules
 
                                      
-class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]
                                      
+class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]
 
                                      Bases: MSONable
                                      
 
                                      This class can be used to supply MagOrderingTransformation
 to just a specific subset of species or sites that satisfy the
@@ -691,7 +691,7 @@ 
                                      Submodules
 
                                      
-satisfies_constraint(site)[source]
                                      
+satisfies_constraint(site)[source]
 
                                      Checks if a periodic site satisfies the constraint.
                                      
 
                                      
 
@@ -699,7 +699,7 @@ 
                                      Submodules
 
                                      
-class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]
                                      
+class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      This transformation takes a structure and returns a list of collinear
 magnetic orderings. For disordered structures, make an ordered
@@ -728,7 +728,7 @@ 
                                      SubmodulesEnumerateStructureTransformation such as min_cell_size etc.
                                      
 
                                      
 
                                      
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]
                                      
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]
 
                                      Apply MagOrderTransformation to an input structure.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -752,14 +752,14 @@ 
                                      Submodules
 
                                      
-static determine_min_cell(disordered_structure)[source]
                                      
+static determine_min_cell(disordered_structure)[source]
 
                                      Determine the smallest supercell that is able to enumerate
 the provided structure with the given order parameter.
                                      
 
                                      
 
 
                                      
 
                                      
-property inverse: None[source]
                                      
+property inverse: None[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -770,7 +770,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      True.
                                      
 
                                      
 
                                      Type:
                                      
@@ -783,7 +783,7 @@ 
                                      Submodules
 
                                      
-class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]
                                      
+class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      Uses a Monte Carlo rattle procedure to randomly perturb the sites in a
 structure.
                                      
@@ -814,7 +814,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure) → Structure[source]
                                      
+apply_transformation(structure: Structure) → Structure[source]
 
                                      Apply the transformation.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -828,7 +828,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -839,7 +839,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      False.
                                      
 
                                      
 
                                      Type:
                                      
@@ -852,7 +852,7 @@ 
                                      Submodules
 
                                      
-class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]
                                      
+class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]
 
                                      Bases: object
                                      
 
                                      Performs multiple substitutions on a structure. For example, can do a
 fractional replacement of Ge in LiGePS with a list of species, creating one
@@ -887,7 +887,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                      
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                      Applies the transformation.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -906,7 +906,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -917,7 +917,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      True.
                                      
 
                                      
 
                                      Type:
                                      
@@ -930,7 +930,7 @@ 
                                      Submodules
 
                                      
-class SQSTransformation(scaling, cluster_size_and_shell=None, search_time=60, directory=None, instances=None, temperature=1, wr=1, wn=1, wd=0.5, tol=0.001, best_only=True, remove_duplicate_structures=True, reduction_algo='LLL')[source]
                                      
+class SQSTransformation(scaling, cluster_size_and_shell=None, search_time=60, directory=None, instances=None, temperature=1, wr=1, wn=1, wd=0.5, tol=0.001, best_only=True, remove_duplicate_structures=True, reduction_algo='LLL')[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      A transformation that creates a special quasirandom structure (SQS) from a structure with partial occupancies.
                                      
 
                                      
@@ -973,7 +973,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                      
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                      Applies SQS transformation.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -992,7 +992,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -1003,7 +1003,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      True.
                                      
 
                                      
 
                                      Type:
                                      
@@ -1016,7 +1016,7 @@ 
                                      Submodules
 
                                      
-class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]
                                      
+class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      A transformation that creates a slab from a structure.
                                      
 
                                      
@@ -1046,7 +1046,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure)[source]
                                      
+apply_transformation(structure: Structure)[source]
 
                                      Applies the transformation.
                                      
 
                                      
 
                                      Parameters:
                                      
@@ -1060,7 +1060,7 @@ 
                                      Submodules
 
                                      
-property inverse[source]
                                      
+property inverse[source]
 
                                      None.
                                      
 
                                      
 
                                      Type:
                                      
@@ -1071,7 +1071,7 @@ 
                                      Submodules
 
                                      
-property is_one_to_many: bool[source]
                                      
+property is_one_to_many: bool[source]
 
                                      False.
                                      
 
                                      
 
                                      Type:
                                      
@@ -1084,7 +1084,7 @@ 
                                      Submodules
 
                                      
-class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
                                      
+class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
 
                                      Bases: AbstractTransformation
                                      
 
                                      Use AdsorptionSiteFinder to perform substitution-type doping on the surface
 and returns all possible configurations where one dopant is substituted
@@ -1112,7 +1112,7 @@ 
                                      Submodules
 
                                      
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                      
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                      
 
                                      Parameters:
                                      
 
                                        
@@ -1128,7 +1128,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1139,7 +1139,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1152,7 +1152,7 @@ 
                                        Submodules
 
                                        
-class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]
                                        
+class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation takes a structure and uses the structure
 prediction module to find likely site substitutions.
                                        
@@ -1167,7 +1167,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                        
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                        Applies the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1186,7 +1186,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1197,7 +1197,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1210,7 +1210,7 @@ 
                                        Submodules
 
                                        
-class SuperTransformation(transformations, nstructures_per_trans=1)[source]
                                        
+class SuperTransformation(transformations, nstructures_per_trans=1)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This is a transformation that is inherently one-to-many. It is constructed
 from a list of transformations and returns one structure for each
@@ -1230,7 +1230,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                        
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                        Applies the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1249,7 +1249,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1260,7 +1260,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1280,7 +1280,7 @@ 
                                        Submodules
 
                                        
-class AddSitePropertyTransformation(site_properties)[source]
                                        
+class AddSitePropertyTransformation(site_properties)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Simple transformation to add site properties to a given structure.
                                        
 
                                        
@@ -1290,7 +1290,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Arg:
                                        
@@ -1308,7 +1308,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1319,7 +1319,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1332,7 +1332,7 @@ 
                                        Submodules
 
                                        
-class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]
                                        
+class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation substitutes certain sites with certain species.
                                        
 
                                        
@@ -1350,7 +1350,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Arg:
                                        
@@ -1368,7 +1368,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1379,7 +1379,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1392,7 +1392,7 @@ 
                                        Submodules
 
                                        
-class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]
                                        
+class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Remove fraction of specie from a structure.
 Requires an oxidation state decorated structure for Ewald sum to be
@@ -1441,27 +1441,27 @@ 
                                        Submodules
 
                                        
-ALGO_BEST_FIRST = 2[source]
                                        
+ALGO_BEST_FIRST = 2[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_COMPLETE = 1[source]
                                        
+ALGO_COMPLETE = 1[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_ENUMERATE = 3[source]
                                        
+ALGO_ENUMERATE = 3[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_FAST = 0[source]
                                        
+ALGO_FAST = 0[source]
 
                                        
 
 
                                        
 
                                        
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                        
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1487,7 +1487,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1498,7 +1498,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1511,7 +1511,7 @@ 
                                        Submodules
 
                                        
-class RadialSiteDistortionTransformation(site_index, displacement=0.1, nn_only=False)[source]
                                        
+class RadialSiteDistortionTransformation(site_index, displacement=0.1, nn_only=False)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Radially perturbs atoms around a site. Can be used to create spherical distortion due to a
 point defect.
                                        
@@ -1533,7 +1533,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1547,14 +1547,14 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        Returns the inverse transformation if available.
 Otherwise, should return None.
                                        
 
                                        
 
 
                                        
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        Determines if a Transformation is a one-to-many transformation. If a
 Transformation is a one-to-many transformation, the
 apply_transformation method should have a keyword arg
@@ -1564,7 +1564,7 @@ 
                                        Submodules
 
                                        
-property use_multiprocessing[source]
                                        
+property use_multiprocessing[source]
 
                                        Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.
                                        
@@ -1574,7 +1574,7 @@ 
                                        Submodules
 
                                        
-class RemoveSitesTransformation(indices_to_remove)[source]
                                        
+class RemoveSitesTransformation(indices_to_remove)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Remove certain sites in a structure.
                                        
 
                                        
@@ -1584,7 +1584,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Arg:
                                        
@@ -1602,7 +1602,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1613,7 +1613,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1626,7 +1626,7 @@ 
                                        Submodules
 
                                        
-class ReplaceSiteSpeciesTransformation(indices_species_map)[source]
                                        
+class ReplaceSiteSpeciesTransformation(indices_species_map)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation substitutes certain sites with certain species.
                                        
 
                                        
@@ -1641,7 +1641,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Arg:
                                        
@@ -1659,7 +1659,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1670,7 +1670,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1683,7 +1683,7 @@ 
                                        Submodules
 
                                        
-class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]
                                        
+class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This class translates a set of sites by a certain vector.
                                        
 
                                        
@@ -1702,7 +1702,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure)[source]
                                        
+apply_transformation(structure: Structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Arg:
                                        
@@ -1720,20 +1720,20 @@ 
                                        Submodules
 
                                        
-as_dict()[source]
                                        
+as_dict()[source]
 
                                        JSON-serializable dict representation.
                                        
 
                                        
 
 
                                        
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        Returns:
 TranslateSitesTransformation with the reverse translation.
                                        
 
                                        
 
 
                                        
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1753,7 +1753,7 @@ 
                                        Submodules
 
                                        
-class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015)[source]
                                        
+class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation automatically decorates a structure with oxidation
 states using a bond valence approach.
                                        
@@ -1776,7 +1776,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1790,7 +1790,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1801,7 +1801,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1814,7 +1814,7 @@ 
                                        Submodules
 
                                        
-class ChargedCellTransformation(charge=0)[source]
                                        
+class ChargedCellTransformation(charge=0)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        The ChargedCellTransformation applies a charge to a structure (or defect
 object).
                                        
@@ -1826,7 +1826,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1840,7 +1840,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        NotImplementedError.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1851,7 +1851,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1864,7 +1864,7 @@ 
                                        Submodules
 
                                        
-class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]
                                        
+class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This class finds the conventional cell of the input structure.
                                        
 
                                        
@@ -1879,7 +1879,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Returns most primitive cell for structure.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1893,7 +1893,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1904,7 +1904,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1917,7 +1917,7 @@ 
                                        Submodules
 
                                        
-class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                        
+class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation deforms a structure by a deformation gradient matrix.
                                        
 
                                        
@@ -1927,7 +1927,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1941,14 +1941,14 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        Returns:
 Inverse Transformation.
                                        
 
                                        
 
 
                                        
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -1961,7 +1961,7 @@ 
                                        Submodules
 
                                        
-class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]
                                        
+class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Discretizes the site occupancies in a disordered structure; useful for
 grouping similar structures or as a pre-processing step for order-disorder
@@ -1983,7 +1983,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Discretizes the site occupancies in the structure.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -1997,7 +1997,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2008,7 +2008,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2021,7 +2021,7 @@ 
                                        Submodules
 
                                        
-class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False)[source]
                                        
+class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Order a disordered structure. The disordered structure must be oxidation
 state decorated for Ewald sum to be computed. No attempt is made to perform
@@ -2057,22 +2057,22 @@ 
                                        Submodules
 
                                        
-ALGO_BEST_FIRST = 2[source]
                                        
+ALGO_BEST_FIRST = 2[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_COMPLETE = 1[source]
                                        
+ALGO_COMPLETE = 1[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_FAST = 0[source]
                                        
+ALGO_FAST = 0[source]
 
                                        
 
 
                                        
 
                                        
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                        
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                        For this transformation, the apply_transformation method will return
 only the ordered structure with the lowest Ewald energy, to be
 consistent with the method signature of the other transformations.
@@ -2103,7 +2103,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2114,7 +2114,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2125,7 +2125,7 @@ 
                                        Submodules
 
                                        
-property lowest_energy_structure[source]
                                        
+property lowest_energy_structure[source]
 
                                        Lowest energy structure found.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2138,7 +2138,7 @@ 
                                        Submodules
 
                                        
-class OxidationStateDecorationTransformation(oxidation_states)[source]
                                        
+class OxidationStateDecorationTransformation(oxidation_states)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation decorates a structure with oxidation states.
                                        
 
                                        
@@ -2152,7 +2152,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2166,7 +2166,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2177,7 +2177,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2190,13 +2190,13 @@ 
                                        Submodules
 
                                        
-class OxidationStateRemovalTransformation[source]
                                        
+class OxidationStateRemovalTransformation[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation removes oxidation states from a structure.
                                        
 
                                        No arg needed.
                                        
 
                                        
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2210,7 +2210,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2221,7 +2221,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2234,7 +2234,7 @@ 
                                        Submodules
 
                                        
-class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]
                                        
+class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Remove fraction of specie from a structure.
                                        
 
                                        Requires an oxidation state decorated structure for Ewald sum to be
@@ -2257,27 +2257,27 @@ 
                                        Submodules
 
                                        
-ALGO_BEST_FIRST = 2[source]
                                        
+ALGO_BEST_FIRST = 2[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_COMPLETE = 1[source]
                                        
+ALGO_COMPLETE = 1[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_ENUMERATE = 3[source]
                                        
+ALGO_ENUMERATE = 3[source]
 
                                        
 
 
                                        
 
                                        
-ALGO_FAST = 0[source]
                                        
+ALGO_FAST = 0[source]
 
                                        
 
 
                                        
 
                                        
-apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                        
+apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2304,7 +2304,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2315,7 +2315,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        True.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2328,7 +2328,7 @@ 
                                        Submodules
 
                                        
-class PerturbStructureTransformation(distance: float = 0.01, min_distance: int | float | None = None)[source]
                                        
+class PerturbStructureTransformation(distance: float = 0.01, min_distance: int | float | None = None)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation perturbs a structure by a specified distance in random
 directions. Used for breaking symmetries.
                                        
@@ -2346,7 +2346,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure) → Structure[source]
                                        
+apply_transformation(structure: Structure) → Structure[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2360,7 +2360,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2371,7 +2371,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2384,7 +2384,7 @@ 
                                        Submodules
 
                                        
-class PrimitiveCellTransformation(tolerance=0.5)[source]
                                        
+class PrimitiveCellTransformation(tolerance=0.5)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This class finds the primitive cell of the input structure.
 It returns a structure that is not necessarily orthogonalized
@@ -2399,7 +2399,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Returns most primitive cell for structure.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2414,7 +2414,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2425,7 +2425,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2438,7 +2438,7 @@ 
                                        Submodules
 
                                        
-class RemoveSpeciesTransformation(species_to_remove)[source]
                                        
+class RemoveSpeciesTransformation(species_to_remove)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Remove all occurrences of some species from a structure.
                                        
 
                                        
@@ -2448,7 +2448,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2462,7 +2462,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2473,7 +2473,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2486,7 +2486,7 @@ 
                                        Submodules
 
                                        
-class RotationTransformation(axis, angle, angle_in_radians=False)[source]
                                        
+class RotationTransformation(axis, angle, angle_in_radians=False)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        The RotationTransformation applies a rotation to a structure.
                                        
 
                                        
@@ -2501,7 +2501,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2515,14 +2515,14 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        Returns:
 Inverse Transformation.
                                        
 
                                        
 
 
                                        
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2535,7 +2535,7 @@ 
                                        Submodules
 
                                        
-class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]
                                        
+class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        Takes the unrelaxed and relaxed structure and applies its site and volume
 relaxation to a structurally similar structures (e.g. bulk: NaCl and PbTe
@@ -2560,7 +2560,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Returns a copy of structure with lattice parameters
 and sites scaled to the same degree as the relaxed_structure.
                                        
 
                                        
@@ -2574,7 +2574,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        None.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2585,7 +2585,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2598,7 +2598,7 @@ 
                                        Submodules
 
                                        
-class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]
                                        
+class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        This transformation substitutes species for one another.
                                        
 
                                        
@@ -2613,7 +2613,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure: Structure) → Structure[source]
                                        
+apply_transformation(structure: Structure) → Structure[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2627,14 +2627,14 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        Returns:
 Inverse Transformation.
                                        
 
                                        
 
 
                                        
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2647,7 +2647,7 @@ 
                                        Submodules
 
                                        
-class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                        
+class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
 
                                        Bases: AbstractTransformation
                                        
 
                                        The RotationTransformation applies a rotation to a structure.
                                        
 
                                        
@@ -2661,7 +2661,7 @@ 
                                        Submodules
 
                                        
-apply_transformation(structure)[source]
                                        
+apply_transformation(structure)[source]
 
                                        Apply the transformation.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -2675,7 +2675,7 @@ 
                                        Submodules
 
                                        
-static from_scaling_factors(scale_a=1, scale_b=1, scale_c=1)[source]
                                        
+static from_scaling_factors(scale_a=1, scale_b=1, scale_c=1)[source]
 
                                        Convenience method to get a SupercellTransformation from a simple
 series of three numbers for scaling each lattice vector. Equivalent to
 calling the normal with [[scale_a, 0, 0], [0, scale_b, 0],
@@ -2696,7 +2696,7 @@ 
                                        Submodules
 
                                        
-property inverse[source]
                                        
+property inverse[source]
 
                                        NotImplementedError.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2707,7 +2707,7 @@ 
                                        Submodules
 
                                        
-property is_one_to_many: bool[source]
                                        
+property is_one_to_many: bool[source]
 
                                        False.
                                        
 
                                        
 
                                        Type:
                                        
@@ -2724,12 +2724,12 @@ 
                                        Submodules
 
                                        
-class AbstractTransformation[source]
                                        
+class AbstractTransformation[source]
 
                                        Bases: MSONable
                                        
 
                                        Abstract transformation class.
                                        
 
                                        
 
                                        
-abstract apply_transformation(structure: Structure)[source]
                                        
+abstract apply_transformation(structure: Structure)[source]
 
                                        Applies the transformation to a structure. Depending on whether a
 transformation is one-to-many, there may be an option to return a
 ranked list of structures.
                                        
@@ -2759,14 +2759,14 @@ 
                                        Submodules
 
                                        
-abstract property inverse: AbstractTransformation | None[source]
                                        
+abstract property inverse: AbstractTransformation | None[source]
 
                                        Returns the inverse transformation if available.
 Otherwise, should return None.
                                        
 
                                        
 
 
                                        
 
                                        
-abstract property is_one_to_many: bool[source]
                                        
+abstract property is_one_to_many: bool[source]
 
                                        Determines if a Transformation is a one-to-many transformation. If a
 Transformation is a one-to-many transformation, the
 apply_transformation method should have a keyword arg
@@ -2776,7 +2776,7 @@ 
                                        Submodules
 
                                        
-property use_multiprocessing: bool[source]
                                        
+property use_multiprocessing: bool[source]
 
                                        Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.
                                        
diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html
index 15979618491..fac39ccc261 100644
--- a/docs/pymatgen.util.html
+++ b/docs/pymatgen.util.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.util package — pymatgen 2023.7.14 documentation
+  pymatgen.util package — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                        
-                2023.7.14
+                2023.7.17
               
                                        
 
                                        
   
@@ -137,7 +137,7 @@ 
                                        Submodules
 
                                        
-exception SplineInputError(msg)[source]
                                        
+exception SplineInputError(msg)[source]
 
                                        Bases: Exception
                                        
 
                                        Error for Spline input.
                                        
 
                                        
@@ -149,25 +149,25 @@ 
                                        Submodules
 
                                        
-determine_convergence(xs, ys, name, tol: float = 0.0001, extra='', verbose=False, mode='extra', plots=True)[source]
                                        
+determine_convergence(xs, ys, name, tol: float = 0.0001, extra='', verbose=False, mode='extra', plots=True)[source]
 
                                        Test it and at which x_value dy(x)/dx < tol for all x >= x_value, conv is true is such a x_value exists.
                                        
 
                                        
 
 
                                        
 
                                        
-exponential(x, a, b, n)[source]
                                        
+exponential(x, a, b, n)[source]
 
                                        Exponential function base n to fit convergence data.
                                        
 
                                        
 
 
                                        
 
                                        
-extrapolate_reciprocal(xs, ys, n, noise)[source]
                                        
+extrapolate_reciprocal(xs, ys, n, noise)[source]
 
                                        Return the parameters such that a + b / x^n hits the last two data points.
                                        
 
                                        
 
 
                                        
 
                                        
-extrapolate_simple_reciprocal(xs, ys)[source]
                                        
+extrapolate_simple_reciprocal(xs, ys)[source]
 
                                        Extrapolate simple reciprocal function to fit convergence data.
                                        
 
                                        
 
                                        Parameters:
                                        
@@ -184,7 +184,7 @@ 
                                        Submodules
 
                                        
-get_derivatives(xs, ys, fd=False)[source]
                                        
+get_derivatives(xs, ys, fd=False)[source]
 
                                        return the derivatives of y(x) at the points x
 if scipy is available a spline is generated to calculate the derivatives
 if scipy is not available the left and right slopes are calculated, if both exist the average is returned
@@ -193,7 +193,7 @@ 
                                        Submodules
 
                                        
-get_weights(xs, ys, mode=2)[source]
                                        
+get_weights(xs, ys, mode=2)[source]
 
                                        
 
                                        Parameters:
                                        
 
                                          
@@ -213,7 +213,7 @@ 
                                          Submodules
 
                                          
-id_generator(size: int = 8, chars: str = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789') → str[source]
                                          
+id_generator(size: int = 8, chars: str = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789') → str[source]
 
                                          Generate a random string of specified size and characters.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -233,19 +233,19 @@ 
                                          Submodules
 
                                          
-measure(function, xs, ys, popt, weights)[source]
                                          
+measure(function, xs, ys, popt, weights)[source]
 
                                          Measure the quality of a fit.
                                          
 
                                          
 
 
                                          
 
                                          
-multi_curve_fit(xs, ys, verbose)[source]
                                          
+multi_curve_fit(xs, ys, verbose)[source]
 
                                          Fit multiple functions to the x, y data, return the best fit.
                                          
 
                                          
 
 
                                          
 
                                          
-multi_reciprocal_extra(xs, ys, noise=False)[source]
                                          
+multi_reciprocal_extra(xs, ys, noise=False)[source]
 
                                          Calculates for a series of powers ns the parameters for which the last two points are at the curve.
 With these parameters measure how well the other data points fit.
 return the best fit.
                                          
@@ -253,7 +253,7 @@ 
                                          Submodules
 
                                          
-p0_exponential(xs, ys)[source]
                                          
+p0_exponential(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the exponential function.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -273,13 +273,13 @@ 
                                          Submodules
 
                                          
-p0_reciprocal(xs, ys)[source]
                                          
+p0_reciprocal(xs, ys)[source]
 
                                          Predictor for first guess for reciprocal.
                                          
 
                                          
 
 
                                          
 
                                          
-p0_simple_2reciprocal(xs, ys)[source]
                                          
+p0_simple_2reciprocal(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the simple reciprocal function with a power of 2.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -299,7 +299,7 @@ 
                                          Submodules
 
                                          
-p0_simple_4reciprocal(xs, ys)[source]
                                          
+p0_simple_4reciprocal(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the simple reciprocal function with a power of 4.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -319,7 +319,7 @@ 
                                          Submodules
 
                                          
-p0_simple_5reciprocal(xs, ys)[source]
                                          
+p0_simple_5reciprocal(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the simple reciprocal function with a power of 0.5.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -339,7 +339,7 @@ 
                                          Submodules
 
                                          
-p0_simple_reciprocal(xs, ys)[source]
                                          
+p0_simple_reciprocal(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the simple reciprocal function.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -359,7 +359,7 @@ 
                                          Submodules
 
                                          
-p0_single_reciprocal(xs, ys)[source]
                                          
+p0_single_reciprocal(xs, ys)[source]
 
                                          Calculate the initial guess parameters for the single reciprocal function.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -379,7 +379,7 @@ 
                                          Submodules
 
                                          
-print_and_raise_error(xs, ys, name)[source]
                                          
+print_and_raise_error(xs, ys, name)[source]
 
                                          Print error message and raise a RuntimeError.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -394,43 +394,43 @@ 
                                          Submodules
 
                                          
-print_plot_line(function, popt, xs, ys, name, tol: float = 0.05, extra='')[source]
                                          
+print_plot_line(function, popt, xs, ys, name, tol: float = 0.05, extra='')[source]
 
                                          Print the gnuplot command line to plot the x, y data with the fitted function using the popt parameters.
                                          
 
                                          
 
 
                                          
 
                                          
-reciprocal(x, a, b, n)[source]
                                          
+reciprocal(x, a, b, n)[source]
 
                                          Reciprocal function to the power n to fit convergence data.
                                          
 
                                          
 
 
                                          
 
                                          
-simple_2reciprocal(x, a, b)[source]
                                          
+simple_2reciprocal(x, a, b)[source]
 
                                          Reciprocal function to fit convergence data.
                                          
 
                                          
 
 
                                          
 
                                          
-simple_4reciprocal(x, a, b)[source]
                                          
+simple_4reciprocal(x, a, b)[source]
 
                                          Reciprocal function to fit convergence data.
                                          
 
                                          
 
 
                                          
 
                                          
-simple_5reciprocal(x, a, b)[source]
                                          
+simple_5reciprocal(x, a, b)[source]
 
                                          Reciprocal function to fit convergence data.
                                          
 
                                          
 
 
                                          
 
                                          
-simple_reciprocal(x, a, b)[source]
                                          
+simple_reciprocal(x, a, b)[source]
 
                                          Reciprocal function to fit convergence data.
                                          
 
                                          
 
 
                                          
 
                                          
-single_reciprocal(x, a, b, c)[source]
                                          
+single_reciprocal(x, a, b, c)[source]
 
                                          Reciprocal function to fit convergence data.
                                          
 
                                          
 
@@ -442,7 +442,7 @@ 
                                          Submodules
 
                                          
-class Simplex(coords)[source]
                                          
+class Simplex(coords)[source]
 
                                          Bases: MSONable
                                          
 
                                          A generalized simplex object. See http://en.wikipedia.org/wiki/Simplex.
                                          
 
                                          Initializes a Simplex from vertex coordinates.
                                          
@@ -454,7 +454,7 @@ 
                                          Submodules
 
                                          
-bary_coords(point)[source]
                                          
+bary_coords(point)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          () (point) – Point coordinates.
                                          
@@ -467,13 +467,13 @@ 
                                          Submodules
 
                                          
-property coords[source]
                                          
+property coords[source]
 
                                          Returns a copy of the vertex coordinates in the simplex.
                                          
 
                                          
 
 
                                          
 
                                          
-in_simplex(point, tolerance=1e-08)[source]
                                          
+in_simplex(point, tolerance=1e-08)[source]
 
                                          Checks if a point is in the simplex using the standard barycentric
 coordinate system algorithm.
                                          
 
                                          Taking an arbitrary vertex as an origin, we compute the basis for the
@@ -494,7 +494,7 @@ 
                                          Submodules
 
                                          
-line_intersection(point1, point2, tolerance=1e-08)[source]
                                          
+line_intersection(point1, point2, tolerance=1e-08)[source]
 
                                          Computes the intersection points of a line with a simplex
 :param point1: Points that determine the line
 :type point1: [float]
@@ -509,7 +509,7 @@ 
                                          Submodules
 
                                          
-point_from_bary_coords(bary_coords)[source]
                                          
+point_from_bary_coords(bary_coords)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          () (bary_coords) – Barycentric coordinates.
                                          
@@ -522,7 +522,7 @@ 
                                          Submodules
 
                                          
-property volume[source]
                                          
+property volume[source]
 
                                          Volume of the simplex.
                                          
 
                                          
 
@@ -530,7 +530,7 @@ 
                                          Submodules
 
                                          
-all_distances(coords1, coords2)[source]
                                          
+all_distances(coords1, coords2)[source]
 
                                          Returns the distances between two lists of coordinates.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -548,7 +548,7 @@ 
                                          Submodules
 
                                          
-barycentric_coords(coords, simplex)[source]
                                          
+barycentric_coords(coords, simplex)[source]
 
                                          Converts a list of coordinates to barycentric coordinates, given a
 simplex with d+1 points. Only works for d >= 2.
                                          
 
                                          
@@ -567,7 +567,7 @@ 
                                          Submodules
 
                                          
-coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]
                                          
+coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]
 
                                          Gives the index mapping from a subset to a superset.
 Subset and superset cannot contain duplicate rows.
                                          
 
                                          
@@ -586,7 +586,7 @@ 
                                          Submodules
 
                                          
-coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]
                                          
+coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]
 
                                          Gives the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows.
                                          
 
                                          
@@ -607,7 +607,7 @@ 
                                          Submodules
 
                                          
-find_in_coord_list(coord_list, coord, atol=1e-08)[source]
                                          
+find_in_coord_list(coord_list, coord, atol=1e-08)[source]
 
                                          Find the indices of matches of a particular coord in a coord_list.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -626,7 +626,7 @@ 
                                          Submodules
 
                                          
-find_in_coord_list_pbc(fcoord_list, fcoord, atol=1e-08, pbc=(True, True, True))[source]
                                          
+find_in_coord_list_pbc(fcoord_list, fcoord, atol=1e-08, pbc=(True, True, True))[source]
 
                                          Get the indices of all points in a fractional coord list that are
 equal to a fractional coord (with a tolerance), taking into account
 periodic boundary conditions.
                                          
@@ -648,7 +648,7 @@ 
                                          Submodules
 
                                          
-get_angle(v1, v2, units='degrees')[source]
                                          
+get_angle(v1, v2, units='degrees')[source]
 
                                          Calculates the angle between two vectors.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -666,7 +666,7 @@ 
                                          Submodules
 
                                          
-get_linear_interpolated_value(x_values, y_values, x)[source]
                                          
+get_linear_interpolated_value(x_values, y_values, x)[source]
 
                                          Returns an interpolated value by linear interpolation between two values.
 This method is written to avoid dependency on scipy, which causes issues on
 threading servers.
                                          
@@ -686,7 +686,7 @@ 
                                          Submodules
 
                                          
-in_coord_list(coord_list, coord, atol=1e-08)[source]
                                          
+in_coord_list(coord_list, coord, atol=1e-08)[source]
 
                                          Tests if a particular coord is within a coord_list.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -705,7 +705,7 @@ 
                                          Submodules
 
                                          
-in_coord_list_pbc(fcoord_list, fcoord, atol=1e-08, pbc=(True, True, True))[source]
                                          
+in_coord_list_pbc(fcoord_list, fcoord, atol=1e-08, pbc=(True, True, True))[source]
 
                                          Tests if a particular fractional coord is within a fractional coord_list.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -725,7 +725,7 @@ 
                                          Submodules
 
                                          
-is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]
                                          
+is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]
 
                                          Tests if all coords in subset are contained in superset.
 Doesn’t use periodic boundary conditions.
                                          
 
                                          
@@ -744,7 +744,7 @@ 
                                          Submodules
 
                                          
-is_coord_subset_pbc(subset, superset, atol=1e-08, mask=None, pbc=(True, True, True))[source]
                                          
+is_coord_subset_pbc(subset, superset, atol=1e-08, mask=None, pbc=(True, True, True))[source]
 
                                          Tests if all fractional coords in subset are contained in superset.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -767,7 +767,7 @@ 
                                          Submodules
 
                                          
-lattice_points_in_supercell(supercell_matrix)[source]
                                          
+lattice_points_in_supercell(supercell_matrix)[source]
 
                                          Returns the list of points on the original lattice contained in the
 supercell in fractional coordinates (with the supercell basis).
 e.g. [[2,0,0],[0,1,0],[0,0,1]] returns [[0,0,0],[0.5,0,0]].
                                          
@@ -783,7 +783,7 @@ 
                                          Submodules
 
                                          
-pbc_diff(fcoords1: ArrayLike, fcoords2: ArrayLike, pbc: tuple[bool, bool, bool] = (True, True, True))[source]
                                          
+pbc_diff(fcoords1: ArrayLike, fcoords2: ArrayLike, pbc: tuple[bool, bool, bool] = (True, True, True))[source]
 
                                          Returns the ‘fractional distance’ between two coordinates taking into
 account periodic boundary conditions.
                                          
 
                                          
@@ -808,7 +808,7 @@ 
                                          Submodules
 
                                          
-pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False)[source]
                                          
+pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False)[source]
 
                                          Returns the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.
                                          
 
                                          
@@ -839,7 +839,7 @@ 
                                          Submodules
 
                                          
-coord_list_mapping_pbc()[source]
                                          
+coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]
 
                                          Gives the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows
                                          
 
                                          
@@ -859,7 +859,7 @@ 
                                          Submodules
 
                                          
-is_coord_subset_pbc()[source]
                                          
+is_coord_subset_pbc(subset, superset, atol, mask, pbc=(True, True, True))[source]
 
                                          Tests if all fractional coords in subset are contained in superset.
 Allows specification of a mask determining pairs that are not
 allowed to match to each other
                                          
@@ -880,7 +880,7 @@ 
                                          Submodules
 
                                          
-pbc_shortest_vectors()[source]
                                          
+pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False, lll_frac_tol=None)[source]
 
                                          Returns the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.
                                          
 
                                          
@@ -920,59 +920,59 @@ 
                                          Submodules
 
                                          
-BibTeX(*args, **kwargs)[source]
                                          
+BibTeX(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-Doi(*args, **kwargs)[source]
                                          
+Doi(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-class InactiveDueCreditCollector[source]
                                          
+class InactiveDueCreditCollector[source]
 
                                          Bases: object
                                          
 
                                          Just a stub at the Collector which would not do anything.
                                          
 
                                          
 
                                          
-activate(*args, **kwargs)[source]
                                          
+activate(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-active = False[source]
                                          
+active = False[source]
 
                                          
 
 
                                          
 
                                          
-add(*args, **kwargs)[source]
                                          
+add(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-cite(*args, **kwargs)[source]
                                          
+cite(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-dcite(*args, **kwargs)[source]
                                          
+dcite(*args, **kwargs)[source]
 
                                          If I could cite I would.
                                          
 
                                          
 
 
                                          
 
                                          
-dump(*args, **kwargs)[source]
                                          
+dump(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-load(*args, **kwargs)[source]
                                          
+load(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
@@ -980,13 +980,13 @@ 
                                          Submodules
 
                                          
-Text(*args, **kwargs)[source]
                                          
+Text(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
 
                                          
 
                                          
-Url(*args, **kwargs)[source]
                                          
+Url(*args, **kwargs)[source]
 
                                          Perform no good and no bad.
                                          
 
                                          
 
@@ -1031,7 +1031,7 @@ 
                                          Submodules
 
                                          
-weisfeiler_lehman_graph_hash(G, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                          
+weisfeiler_lehman_graph_hash(G, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
 
                                          Return Weisfeiler Lehman (WL) graph hash.
                                          
 
                                          The function iteratively aggregates and hashes neighborhoods of each node.
 After each node’s neighbors are hashed to obtain updated node labels,
@@ -1093,7 +1093,7 @@ 
                                          Submodules
 
                                          
-weisfeiler_lehman_subgraph_hashes(G, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                          
+weisfeiler_lehman_subgraph_hashes(G, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
 
                                          Return a dictionary of subgraph hashes by node.
                                          
 
                                          The dictionary is keyed by node to a list of hashes in increasingly
 sized induced subgraphs containing the nodes within 2*k edges
@@ -1183,7 +1183,7 @@ 
                                          Submodules
 
                                          
-clean_lines(string_list, remove_empty_lines=True)[source]
                                          
+clean_lines(string_list, remove_empty_lines=True)[source]
 
                                          Strips whitespace, carriage returns and empty lines from a list of strings.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1201,7 +1201,7 @@ 
                                          Submodules
 
                                          
-micro_pyawk(filename, search, results=None, debug=None, postdebug=None)[source]
                                          
+micro_pyawk(filename, search, results=None, debug=None, postdebug=None)[source]
 
                                          Small awk-mimicking search routine.
                                          
 
                                          ‘file’ is file to search through.
 ‘search’ is the “search program”, a list of lists/tuples with 3 elements;
@@ -1231,7 +1231,7 @@ 
                                          Submodules
 
                                          
-abs_cap(val, max_abs_val=1)[source]
                                          
+abs_cap(val, max_abs_val=1)[source]
 
                                          Returns the value with its absolute value capped at max_abs_val.
 Particularly useful in passing values to trigonometric functions where
 numerical errors may result in an argument > 1 being passed in.
                                          
@@ -1250,7 +1250,7 @@ 
                                          Submodules
 
                                          
-make_symmetric_matrix_from_upper_tri(val)[source]
                                          
+make_symmetric_matrix_from_upper_tri(val)[source]
 
                                          Given a symmetric matrix in upper triangular matrix form as flat array indexes as:
 [A_xx,A_yy,A_zz,A_xy,A_xz,A_yz]
 This will generate the full matrix:
@@ -1259,7 +1259,7 @@ 
                                          Submodules
 
                                          
-maxloc(seq)[source]
                                          
+maxloc(seq)[source]
 
                                          Return the index of the (first) maximum in seq.
                                          
 
                                          >>> assert maxloc([1,3,2,3]) == 1
 
                                          
@@ -1268,7 +1268,7 @@ 
                                          Submodules
 
                                          
-min_max_indexes(seq)[source]
                                          
+min_max_indexes(seq)[source]
 
                                          Uses enumerate, max, and min to return the indices of the values
 in a list with the maximum and minimum value.
                                          
 
                                          
@@ -1280,7 +1280,7 @@ 
                                          Submodules
 
                                          
-minloc(seq)[source]
                                          
+minloc(seq)[source]
 
                                          Return the index of the (first) minimum in seq.
                                          
 
                                          >>> assert minloc(range(3)) == 0
 
                                          
@@ -1289,7 +1289,7 @@ 
                                          Submodules
 
                                          
-monotonic(values, mode='<', atol=1e-08)[source]
                                          
+monotonic(values, mode='<', atol=1e-08)[source]
 
                                          True if values are monotonically (decreasing|increasing).
 mode is “<” for a decreasing sequence, “>” for an increasing sequence.
 Two numbers are considered equal if they differ less than atol.
                                          
@@ -1304,32 +1304,32 @@ 
                                          Submodules
 
                                          
-non_decreasing(values)[source]
                                          
+non_decreasing(values)[source]
 
                                          True if values are not decreasing.
                                          
 
                                          
 
 
                                          
 
                                          
-non_increasing(values)[source]
                                          
+non_increasing(values)[source]
 
                                          True if values are not increasing.
                                          
 
                                          
 
 
                                          
 
                                          
-round_to_sigfigs(num, sig_figs)[source]
                                          
+round_to_sigfigs(num, sig_figs)[source]
 
                                          Rounds a number rounded to a specific number of significant
 figures instead of to a specific precision.
                                          
 
                                          
 
 
                                          
 
                                          
-strictly_decreasing(values)[source]
                                          
+strictly_decreasing(values)[source]
 
                                          True if values are strictly decreasing.
                                          
 
                                          
 
 
                                          
 
                                          
-strictly_increasing(values)[source]
                                          
+strictly_increasing(values)[source]
 
                                          True if values are strictly increasing.
                                          
 
                                          
 
@@ -1342,13 +1342,13 @@ 
                                          Submodules
 
                                          
-jit(func)[source]
                                          
+jit(func)[source]
 
                                          Replacement for numba.jit when numba is not installed that does nothing.
                                          
 
                                          
 
 
                                          
 
                                          
-njit(func)[source]
                                          
+njit(func)[source]
 
                                          Replacement for numba.njit when numba is not installed that does nothing.
                                          
 
                                          
 
@@ -1358,7 +1358,7 @@ 
                                          Submodules
 
                                          
-add_fig_kwargs(func)[source]
                                          
+add_fig_kwargs(func)[source]
 
                                          Decorator that adds keyword arguments for functions returning matplotlib
 figures.
                                          
 
                                          The function should return either a matplotlib figure or None to signal
@@ -1368,7 +1368,7 @@ 
                                          Submodules
 
                                          
-format_formula(formula)[source]
                                          
+format_formula(formula)[source]
 
                                          Converts str of chemical formula into
 latex format for labelling purposes.
                                          
 
                                          
@@ -1380,7 +1380,7 @@ 
                                          Submodules
 
                                          
-get_ax3d_fig_plt(ax=None, **kwargs)[source]
                                          
+get_ax3d_fig_plt(ax=None, **kwargs)[source]
 
                                          Helper function used in plot functions supporting an optional Axes3D
 argument. If ax is None, we build the matplotlib figure and create the
 Axes3D else we return the current active figure.
                                          
@@ -1404,7 +1404,7 @@ 
                                          Submodules
 
                                          
-get_ax_fig_plt(ax=None, **kwargs)[source]
                                          
+get_ax_fig_plt(ax=None, **kwargs)[source]
 
                                          Helper function used in plot functions supporting an optional Axes argument.
 If ax is None, we build the matplotlib figure and create the Axes else
 we return the current active figure.
                                          
@@ -1428,7 +1428,7 @@ 
                                          Submodules
 
                                          
-get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex=False, sharey=False, squeeze=True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]
                                          
+get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex=False, sharey=False, squeeze=True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]
 
                                          Helper function used in plot functions that accept an optional array of Axes
 as argument. If ax_array is None, we build the matplotlib figure and
 create the array of Axes by calling plt.subplots else we return the
@@ -1447,7 +1447,7 @@ 
                                          Submodules
 
                                          
-periodic_table_heatmap(elemental_data, cbar_label='', cbar_label_size=14, show_plot=False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row=9, readable_fontcolor=False)[source]
                                          
+periodic_table_heatmap(elemental_data, cbar_label='', cbar_label_size=14, show_plot=False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row=9, readable_fontcolor=False)[source]
 
                                          A static method that generates a heat map overlaid on a periodic table.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1486,7 +1486,7 @@ 
                                          Submodules
 
                                          
-pretty_plot(width=8, height=None, plt=None, dpi=None, color_cycle=('qualitative', 'Set1_9'))[source]
                                          
+pretty_plot(width=8, height=None, plt=None, dpi=None, color_cycle=('qualitative', 'Set1_9'))[source]
 
                                          Provides a publication quality plot, with nice defaults for font sizes etc.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1509,7 +1509,7 @@ 
                                          Submodules
 
                                          
-pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width=8, height=None, dpi=300, **plot_kwargs)[source]
                                          
+pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width=8, height=None, dpi=300, **plot_kwargs)[source]
 
                                          Variant of pretty_plot that does a dual axis plot. Adapted from matplotlib
 examples. Makes it easier to create plots with different axes.
                                          
 
                                          
@@ -1539,7 +1539,7 @@ 
                                          Submodules
 
                                          
-pretty_polyfit_plot(x, y, deg=1, xlabel=None, ylabel=None, **kwargs)[source]
                                          
+pretty_polyfit_plot(x, y, deg=1, xlabel=None, ylabel=None, **kwargs)[source]
 
                                          Convenience method to plot data with trend lines based on polynomial fit.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1560,7 +1560,7 @@ 
                                          Submodules
 
                                          
-van_arkel_triangle(list_of_materials, annotate=True)[source]
                                          
+van_arkel_triangle(list_of_materials, annotate=True)[source]
 
                                          
 
                                          A static method that generates a binary van Arkel-Ketelaar triangle to
                                          quantify the ionic, metallic and covalent character of a compound
 by plotting the electronegativity difference (y) vs average (x).
@@ -1599,20 +1599,20 @@ 
                                          Submodules
 
                                          
-class Author(name, email)[source]
                                          
+class Author(name, email)[source]
 
                                          Bases: Author
                                          
 
                                          An Author contains two fields: name and email. It is meant to represent
 the author of a Structure or the author of a code that was applied to a Structure.
                                          
 
                                          Create new instance of Author(name, email)
                                          
 
                                          
 
                                          
-as_dict()[source]
                                          
+as_dict()[source]
 
                                          Returns: MSONable dict.
                                          
 
                                          
 
 
                                          
 
                                          
-static from_dict(d)[source]
                                          
+static from_dict(d)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          d (dict) – Dict representation.
                                          
@@ -1625,7 +1625,7 @@ 
                                          Submodules
 
                                          
-static parse_author(author)[source]
                                          
+static parse_author(author)[source]
 
                                          Parses an Author object from either a String, dict, or tuple.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1642,7 +1642,7 @@ 
                                          Submodules
 
                                          
-class HistoryNode(name, url, description)[source]
                                          
+class HistoryNode(name, url, description)[source]
 
                                          Bases: HistoryNode
                                          
 
                                          A HistoryNode represents a step in the chain of events that lead to a
 Structure. HistoryNodes leave ‘breadcrumbs’ so that you can trace back how
@@ -1654,20 +1654,20 @@ 
                                          Submodules
 
                                          
-name[source]
                                          
+name[source]
 
                                          The name of a code or resource that this Structure encountered in
 its history (String)
                                          
 
                                          
 
 
                                          
 
                                          
-url[source]
                                          
+url[source]
 
                                          The URL of that code/resource (String)
                                          
 
                                          
 
 
                                          
 
                                          
-description[source]
                                          
+description[source]
 
                                          A free-form description of how the code/resource is related to the
 Structure (dict).
                                          
 
                                          
@@ -1675,13 +1675,13 @@ 
                                          Submodules
 
                                          
-as_dict() → dict[str, str][source]
                                          
+as_dict() → dict[str, str][source]
 
                                          Returns: Dict.
                                          
 
                                          
 
 
                                          
 
                                          
-static from_dict(dct: dict[str, str]) → HistoryNode[source]
                                          
+static from_dict(dct: dict[str, str]) → HistoryNode[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          dct (dict) – Dict representation.
                                          
@@ -1694,7 +1694,7 @@ 
                                          Submodules
 
                                          
-static parse_history_node(h_node)[source]
                                          
+static parse_history_node(h_node)[source]
 
                                          Parses a History Node object from either a dict or a tuple.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1711,7 +1711,7 @@ 
                                          Submodules
 
                                          
-class StructureNL(struct_or_mol, authors, projects=None, references='', remarks=None, data=None, history=None, created_at=None)[source]
                                          
+class StructureNL(struct_or_mol, authors, projects=None, references='', remarks=None, data=None, history=None, created_at=None)[source]
 
                                          Bases: object
                                          
 
                                          The Structure Notation Language (SNL, pronounced ‘snail’) is a container for a pymatgen
 Structure/Molecule object with some additional fields for enhanced provenance.
                                          
@@ -1754,13 +1754,13 @@ 
                                          Submodules
 
                                          
-as_dict()[source]
                                          
+as_dict()[source]
 
                                          Returns: MSONable dict.
                                          
 
                                          
 
 
                                          
 
                                          
-classmethod from_dict(d)[source]
                                          
+classmethod from_dict(d)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          d (dict) – Dict representation.
                                          
@@ -1773,7 +1773,7 @@ 
                                          Submodules
 
                                          
-classmethod from_structures(structures: Sequence[Structure], authors: Sequence[dict[str, str]], projects=None, references='', remarks=None, data=None, histories=None, created_at=None)[source]
                                          
+classmethod from_structures(structures: Sequence[Structure], authors: Sequence[dict[str, str]], projects=None, references='', remarks=None, data=None, histories=None, created_at=None)[source]
 
                                          A convenience method for getting a list of StructureNL objects by
 specifying structures and metadata separately. Some of the metadata
 is applied to all of the structures for ease of use.
                                          
@@ -1806,7 +1806,7 @@ 
                                          Submodules
 
                                          
-is_valid_bibtex(reference: str) → bool[source]
                                          
+is_valid_bibtex(reference: str) → bool[source]
 
                                          Use pybtex to validate that a reference is in proper BibTeX format.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -1824,24 +1824,24 @@ 
                                          Submodules
 
                                          
-class Stringify[source]
                                          
+class Stringify[source]
 
                                          Bases: object
                                          
 
                                          Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.
                                          
 
                                          
 
                                          
-STRING_MODE = 'SUBSCRIPT'[source]
                                          
+STRING_MODE = 'SUBSCRIPT'[source]
 
                                          
 
 
                                          
 
                                          
-to_html_string() → str[source]
                                          
+to_html_string() → str[source]
 
                                          Generates a HTML formatted string. This uses the output from to_latex_string to generate a HTML output.
 :return: HTML formatted string.
                                          
 
                                          
 
 
                                          
 
                                          
-to_latex_string() → str[source]
                                          
+to_latex_string() → str[source]
 
                                          Generates a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to
 “SUBSCRIPT”. E.g., Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates
 superscript, e.g., Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.
                                          
@@ -1854,7 +1854,7 @@ 
                                          Submodules
 
                                          
-to_pretty_string() → str[source]
                                          
+to_pretty_string() → str[source]
 
                                          
 
                                          Returns:
                                          
 
                                          A pretty string representation. By default, the __str__ output is used, but this method can be
@@ -1865,7 +1865,7 @@ 
                                          Submodules
 
                                          
-to_unicode_string()[source]
                                          
+to_unicode_string()[source]
 
                                          
 
                                          Returns:
                                          
 
                                          Unicode string with proper sub and superscripts. Note that this works only with systems where the sub
@@ -1878,7 +1878,7 @@ 
                                          Submodules
 
                                          
-charge_string(charge, brackets=True, explicit_one=True)[source]
                                          
+charge_string(charge, brackets=True, explicit_one=True)[source]
 
                                          Returns a string representing the charge of an Ion. By default, the
 charge is placed in brackets with the sign preceding the magnitude, e.g.,
 ‘[+2]’. For uncharged species, the string returned is ‘(aq)’.
                                          
@@ -1896,7 +1896,7 @@ 
                                          Submodules
 
                                          
-disordered_formula(disordered_struct, symbols=('x', 'y', 'z'), fmt='plain')[source]
                                          
+disordered_formula(disordered_struct, symbols=('x', 'y', 'z'), fmt='plain')[source]
 
                                          Returns a formula of a form like AxB1-x (x=0.5)
 for disordered structures. Will only return a
 formula for disordered structures with one
@@ -1919,7 +1919,7 @@ 
                                          Submodules
 
                                          
-formula_double_format(afloat, ignore_ones=True, tol: float = 1e-08)[source]
                                          
+formula_double_format(afloat, ignore_ones=True, tol: float = 1e-08)[source]
 
                                          This function is used to make pretty formulas by formatting the amounts.
 Instead of Li1.0 Fe1.0 P1.0 O4.0, you get LiFePO4.
                                          
 
                                          
@@ -1938,7 +1938,7 @@ 
                                          Submodules
 
                                          
-htmlify(formula)[source]
                                          
+htmlify(formula)[source]
 
                                          Generates a HTML formatted formula, e.g. Fe2O3 is transformed to
 Fe<sub>2</sub>O</sub>3</sub>.
                                          
 
                                          Note that Composition now has a to_html_string() method that may
@@ -1955,7 +1955,7 @@ 
                                          Submodules
 
                                          
-latexify(formula)[source]
                                          
+latexify(formula)[source]
 
                                          Generates a LaTeX formatted formula. E.g., Fe2O3 is transformed to
 Fe$_{2}$O$_{3}$.
                                          
 
                                          Note that Composition now has a to_latex_string() method that may
@@ -1972,7 +1972,7 @@ 
                                          Submodules
 
                                          
-latexify_spacegroup(spacegroup_symbol)[source]
                                          
+latexify_spacegroup(spacegroup_symbol)[source]
 
                                          Generates a latex formatted spacegroup. E.g., P2_1/c is converted to
 P2$_{1}$/c and P-1 is converted to P$\overline{1}$.
                                          
 
                                          Note that SymmetryGroup now has a to_latex_string() method that may
@@ -1989,7 +1989,7 @@ 
                                          Submodules
 
                                          
-str_delimited(results, header=None, delimiter='\t')[source]
                                          
+str_delimited(results, header=None, delimiter='\t')[source]
 
                                          Given a tuple of tuples, generate a delimited string form.
 >>> results = [[“a”,”b”,”c”],[“d”,”e”,”f”],[1,2,3]]
 >>> print(str_delimited(results,delimiter=”,”))
@@ -2012,13 +2012,13 @@ 
                                          Submodules
 
                                          
-stream_has_colours(stream)[source]
                                          
+stream_has_colours(stream)[source]
 
                                          True if stream supports colours. Python cookbook, #475186.
                                          
 
                                          
 
 
                                          
 
                                          
-transformation_to_string(matrix, translation_vec=(0, 0, 0), components=('x', 'y', 'z'), c='', delim=',')[source]
                                          
+transformation_to_string(matrix, translation_vec=(0, 0, 0), components=('x', 'y', 'z'), c='', delim=',')[source]
 
                                          Convenience method. Given matrix returns string, e.g. x+2y+1/4
 :param matrix
 :param translation_vec
@@ -2030,7 +2030,7 @@ 
                                          Submodules
 
                                          
-unicodeify(formula)[source]
                                          
+unicodeify(formula)[source]
 
                                          Generates a formula with unicode subscripts, e.g. Fe2O3 is transformed
 to Fe₂O₃. Does not support formulae with decimal points.
                                          
 
                                          Note that Composition now has a to_unicode_string() method that may
@@ -2047,7 +2047,7 @@ 
                                          Submodules
 
                                          
-unicodeify_spacegroup(spacegroup_symbol)[source]
                                          
+unicodeify_spacegroup(spacegroup_symbol)[source]
 
                                          Generates a unicode formatted spacegroup. E.g., P2$_{1}$/c is converted to
 P2₁/c and P$\overline{1}$ is converted to P̅1.
                                          
 
                                          Note that SymmetryGroup now has a to_unicode_string() method that
@@ -2064,7 +2064,7 @@ 
                                          Submodules
 
                                          
-unicodeify_species(specie_string)[source]
                                          
+unicodeify_species(specie_string)[source]
 
                                          Generates a unicode formatted species string, with appropriate
 superscripts for oxidation states.
                                          
 
                                          Note that Species now has a to_unicode_string() method that
@@ -2088,7 +2088,7 @@ 
                                          Submodules
 
                                          
-class PymatgenTest(methodName='runTest')[source]
                                          
+class PymatgenTest(methodName='runTest')[source]
 
                                          Bases: TestCase
                                          
 
                                          Extends unittest.TestCase with functions (taken from numpy.testing.utils)
 that support the comparison of arrays.
                                          
@@ -2097,33 +2097,33 @@ 
                                          Submodules
 
                                          
-MODULE_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util')[source]
                                          
+MODULE_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util')[source]
 
                                          
 
 
                                          
 
                                          
-STRUCTURES_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/structures')[source]
                                          
+STRUCTURES_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/structures')[source]
 
                                          
 
 
                                          
 
                                          
-TEST_FILES_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/../../test_files')[source]
                                          
+TEST_FILES_DIR = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/../../test_files')[source]
 
                                          
 
 
                                          
 
                                          
-TEST_STRUCTURES: ClassVar[dict[str, pymatgen.core.structure.Structure]] = {'BaNiO3': <pymatgen.alchemy.materials.TransformedStructure object>, 'CsCl': Structure Summary Lattice     abc : 4.209 4.209 4.209  angles : 90.0 90.0 90.0  volume : 74.56530132899998       A : 4.209 0.0 0.0       B : 0.0 4.209 0.0       C : 0.0 0.0 4.209     pbc : True True True PeriodicSite: Cs (Cs) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Cl (Cl) (2.1045, 2.1045, 2.1045) [0.5000, 0.5000, 0.5000], 'Graphite': Structure Summary Lattice     abc : 2.4700000000000006 2.47 6.8  angles : 90.0 90.0 120.00000000000001  volume : 35.928033824449685       A : -1.2350000000000005 -2.139082747347564 -3.024877593893963e-16       B : -1.2349999999999997 2.139082747347564 1.5124387969469814e-16       C : 0.0 0.0 -6.8     pbc : True True True PeriodicSite: C0+ (C0+) (-1.2350, -0.7132, -5.1000) [0.6667, 0.3333, 0.7500] PeriodicSite: C0+ (C0+) (-1.2350, 0.7132, -1.7000) [0.3333, 0.6667, 0.2500] PeriodicSite: C0+ (C0+) (0.0000, 0.0000, -5.1000) [0.0000, 0.0000, 0.7500] PeriodicSite: C0+ (C0+) (0.0000, 0.0000, -1.7000) [0.0000, 0.0000, 0.2500], 'He_BCC': Structure Summary Lattice     abc : 2.737172073807164 2.7371720737557492 2.73717207  angles : 109.47122060669534 109.47122060631484 109.47122066304705  volume : 15.786447515629305       A : 2.58063058 0.0 -0.91239069       B : -1.29031529 2.23489164 -0.91239069       C : 0.0 0.0 2.73717207     pbc : True True True PeriodicSite: He (He) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000], 'K2O2': Structure Summary Lattice     abc : 4.862375062662279 4.862375062662278 6.361  angles : 90.0 90.0 91.89149308502677  volume : 150.30921504900002       A : 3.3810000000000002 -3.4945000000000004 0.0       B : 3.381 3.4944999999999995 4.2795282396204257e-16       C : 0.0 0.0 -6.361     pbc : True True True PeriodicSite: K+ (K+) (1.6905, -1.0861, -1.5902) [0.4054, 0.0946, 0.2500] PeriodicSite: K+ (K+) (1.6905, 1.0861, -4.7707) [0.0946, 0.4054, 0.7500] PeriodicSite: K+ (K+) (5.0715, 1.0861, -4.7707) [0.5946, 0.9054, 0.7500] PeriodicSite: K+ (K+) (5.0715, -1.0861, -1.5902) [0.9054, 0.5946, 0.2500] PeriodicSite: O- (O-) (3.3810, -0.6262, -3.6417) [0.5896, 0.4104, 0.5725] PeriodicSite: O- (O-) (3.3810, 0.6262, -2.7193) [0.4104, 0.5896, 0.4275] PeriodicSite: O- (O-) (3.3810, -2.8683, -0.4612) [0.9104, 0.0896, 0.0725] PeriodicSite: O- (O-) (3.3810, 2.8683, -5.8998) [0.0896, 0.9104, 0.9275], 'La2CoO4F': Structure Summary Lattice     abc : 6.847249 6.847249 5.748369  angles : 90.0 90.0 132.754623  volume : 197.89340779864318       A : 6.847249 0.0 4.192730785407457e-16       B : -4.648323410186749 5.027714027499061 4.192730785407457e-16       C : 0.0 0.0 5.748369     pbc : True True True PeriodicSite: La (La3+) (-3.0614, 4.3336, 2.7708) [0.1380, 0.8620, 0.4820] PeriodicSite: La (La3+) (5.2603, 0.6941, 2.9775) [0.8620, 0.1380, 0.5180] PeriodicSite: La (La3+) (-0.4875, 3.2079, 5.6450) [0.3620, 0.6380, 0.9820] PeriodicSite: La (La3+) (2.6864, 1.8198, 0.1033) [0.6380, 0.3620, 0.0180] PeriodicSite: Co (Co3+) (1.0995, 2.5139, 2.8742) [0.5000, 0.5000, 0.5000] PeriodicSite: Co (Co3+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O (O2-) (-0.9933, 3.4292, 3.2966) [0.3180, 0.6821, 0.5735] PeriodicSite: O (O2-) (3.1922, 1.5986, 2.4518) [0.6821, 0.3180, 0.4265] PeriodicSite: O (O2-) (-2.5555, 4.1124, 0.4224) [0.1820, 0.8179, 0.0735] PeriodicSite: O (O2-) (4.7545, 0.9153, 5.3260) [0.8179, 0.1820, 0.9265] PeriodicSite: O (O2-) (1.4256, 3.8686, 1.4371) [0.7305, 0.7695, 0.2500] PeriodicSite: O (O2-) (1.8728, 3.6730, 4.3113) [0.7695, 0.7305, 0.7500] PeriodicSite: O (O2-) (0.3261, 1.3547, 1.4371) [0.2305, 0.2695, 0.2500] PeriodicSite: O (O2-) (0.7734, 1.1591, 4.3113) [0.2695, 0.2305, 0.7500] PeriodicSite: F (F-) (-2.3242, 2.5139, 4.3113) [0.0000, 0.5000, 0.7500] PeriodicSite: F (F2-) (3.4236, 0.0000, 1.4371) [0.5000, 0.0000, 0.2500], 'Li10GeP2S12': Structure Summary Lattice     abc : 8.69407 8.69407 12.5994  angles : 90.0 90.0 90.0  volume : 952.3489977658411       A : -8.69407 0.0 -5.323582498531514e-16       B : 5.323582498531514e-16 -8.69407 -5.323582498531514e-16       C : 0.0 0.0 -12.5994     pbc : True True True PeriodicSite: Li:0.691 (Li:0.691) (-6.4658, -6.3310, -10.2912) [0.7437, 0.7282, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-2.2283, -2.3630, -10.2912) [0.2563, 0.2718, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-6.7101, -2.1187, -3.9915) [0.7718, 0.2437, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-1.9840, -6.5753, -3.9915) [0.2282, 0.7563, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-6.5753, -1.9840, -8.6079) [0.7563, 0.2282, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-2.1187, -6.7101, -8.6079) [0.2437, 0.7718, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-6.3310, -6.4658, -2.3082) [0.7282, 0.7437, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-2.3630, -2.2283, -2.3082) [0.2718, 0.2563, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-6.5753, -6.7101, -8.6079) [0.7563, 0.7718, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-2.1187, -1.9840, -8.6079) [0.2437, 0.2282, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-6.3310, -2.2283, -2.3082) [0.7282, 0.2563, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-2.3630, -6.4658, -2.3082) [0.2718, 0.7437, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-6.4658, -2.3630, -10.2912) [0.7437, 0.2718, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-2.2283, -6.3310, -10.2912) [0.2563, 0.7282, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-6.7101, -6.5753, -3.9915) [0.7718, 0.7563, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-1.9840, -2.1187, -3.9915) [0.2282, 0.2437, 0.3168] PeriodicSite: Li (Li) (0.0000, -4.3470, -0.6980) [0.0000, 0.5000, 0.0554] PeriodicSite: Li (Li) (0.0000, -4.3470, -6.9977) [0.0000, 0.5000, 0.5554] PeriodicSite: Li (Li) (-4.3470, 0.0000, -5.6017) [0.5000, 0.0000, 0.4446] PeriodicSite: Li (Li) (-4.3470, 0.0000, -11.9014) [0.5000, 0.0000, 0.9446] PeriodicSite: Li:0.643 (Li:0.643) (-6.5527, -6.5527, -0.0000) [0.7537, 0.7537, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-2.1413, -2.1413, -0.0000) [0.2463, 0.2463, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-6.4884, -2.2057, -6.2997) [0.7463, 0.2537, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-2.2057, -6.4884, -6.2997) [0.2537, 0.7463, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-6.4884, -6.4884, -6.2997) [0.7463, 0.7463, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-2.2057, -2.2057, -6.2997) [0.2537, 0.2537, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-6.5527, -2.1413, -0.0000) [0.7537, 0.2463, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-2.1413, -6.5527, -0.0000) [0.2463, 0.7537, 0.0000] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (0.0000, -4.3470, -3.8970) [0.0000, 0.5000, 0.3093] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (0.0000, -4.3470, -10.1967) [0.0000, 0.5000, 0.8093] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (-4.3470, 0.0000, -2.4027) [0.5000, 0.0000, 0.1907] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (-4.3470, 0.0000, -8.7024) [0.5000, 0.0000, 0.6907] PeriodicSite: P (P) (0.0000, 0.0000, -6.2997) [0.0000, 0.0000, 0.5000] PeriodicSite: P (P) (-4.3470, -4.3470, -0.0000) [0.5000, 0.5000, 0.0000] PeriodicSite: S (S) (-8.6941, -7.0918, -7.4299) [1.0000, 0.8157, 0.5897] PeriodicSite: S (S) (0.0000, -1.6023, -7.4299) [0.0000, 0.1843, 0.5897] PeriodicSite: S (S) (-5.9494, -4.3470, -1.1302) [0.6843, 0.5000, 0.0897] PeriodicSite: S (S) (-2.7447, -4.3470, -1.1302) [0.3157, 0.5000, 0.0897] PeriodicSite: S (S) (-4.3470, -2.7447, -11.4692) [0.5000, 0.3157, 0.9103] PeriodicSite: S (S) (-4.3470, -5.9494, -11.4692) [0.5000, 0.6843, 0.9103] PeriodicSite: S (S) (-7.0918, 0.0000, -5.1695) [0.8157, 0.0000, 0.4103] PeriodicSite: S (S) (-1.6023, 0.0000, -5.1695) [0.1843, 0.0000, 0.4103] PeriodicSite: S (S) (-8.6941, -6.0937, -11.4025) [1.0000, 0.7009, 0.9050] PeriodicSite: S (S) (0.0000, -2.6004, -11.4025) [0.0000, 0.2991, 0.9050] PeriodicSite: S (S) (-6.9474, -4.3470, -5.1028) [0.7991, 0.5000, 0.4050] PeriodicSite: S (S) (-1.7466, -4.3470, -5.1028) [0.2009, 0.5000, 0.4050] PeriodicSite: S (S) (-4.3470, -1.7466, -7.4966) [0.5000, 0.2009, 0.5950] PeriodicSite: S (S) (-4.3470, -6.9474, -7.4966) [0.5000, 0.7991, 0.5950] PeriodicSite: S (S) (-6.0937, 0.0000, -1.1969) [0.7009, 0.0000, 0.0950] PeriodicSite: S (S) (-2.6004, 0.0000, -1.1969) [0.2991, 0.0000, 0.0950] PeriodicSite: S (S) (0.0000, -2.6169, -2.6282) [0.0000, 0.3010, 0.2086] PeriodicSite: S (S) (-8.6941, -6.0772, -2.6282) [1.0000, 0.6990, 0.2086] PeriodicSite: S (S) (-1.7301, -4.3470, -8.9279) [0.1990, 0.5000, 0.7086] PeriodicSite: S (S) (-6.9640, -4.3470, -8.9279) [0.8010, 0.5000, 0.7086] PeriodicSite: S (S) (-4.3470, -6.9640, -3.6715) [0.5000, 0.8010, 0.2914] PeriodicSite: S (S) (-4.3470, -1.7301, -3.6715) [0.5000, 0.1990, 0.2914] PeriodicSite: S (S) (-2.6169, 0.0000, -9.9712) [0.3010, 0.0000, 0.7914] PeriodicSite: S (S) (-6.0772, 0.0000, -9.9712) [0.6990, 0.0000, 0.7914], 'Li2O': Structure Summary Lattice     abc : 3.291071792359756 3.291071899625086 3.2910720568557887  angles : 60.12971043288485 60.12970952137675 60.12970313039097  volume : 25.279668381289053       A : 2.91738857 0.09789437 1.52000466       B : 0.96463406 2.75503561 1.52000466       C : 0.13320635 0.09789443 3.28691771     pbc : True True True PeriodicSite: O2- (O2-) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (Li+) (3.0121, 2.2136, 4.7463) [0.7502, 0.7502, 0.7502] PeriodicSite: Li+ (Li+) (1.0031, 0.7372, 1.5806) [0.2498, 0.2498, 0.2498], 'Li2O2': Structure Summary Lattice     abc : 3.1830000000000007 3.1830000000000003 7.7258  angles : 90.0 90.0 120.00000000000001  volume : 67.7871492344378       A : -1.5915000000000006 -2.756558860245869 -3.898050761686025e-16       B : -1.5914999999999992 2.756558860245869 1.9490253808430124e-16       C : 0.0 0.0 -7.7258     pbc : True True True PeriodicSite: Li+ (Li+) (0.0000, 0.0000, -3.8629) [0.0000, 0.0000, 0.5000] PeriodicSite: Li+ (Li+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (Li+) (-1.5915, -0.9190, -5.7943) [0.6667, 0.3333, 0.7500] PeriodicSite: Li+ (Li+) (-1.5915, 0.9190, -1.9314) [0.3333, 0.6667, 0.2500] PeriodicSite: O- (O-) (-1.5915, -0.9190, -1.1566) [0.6667, 0.3333, 0.1497] PeriodicSite: O- (O-) (-1.5915, 0.9190, -6.5692) [0.3333, 0.6667, 0.8503] PeriodicSite: O- (O-) (-1.5915, 0.9190, -5.0195) [0.3333, 0.6667, 0.6497] PeriodicSite: O- (O-) (-1.5915, -0.9190, -2.7063) [0.6667, 0.3333, 0.3503], 'Li3V2(PO4)3': Structure Summary Lattice     abc : 8.64068 8.67265 8.64068  angles : 61.21317 61.3442 61.21317  volume : 470.7978186322687       A : -2.470939478415996 -7.168424451387926 -4.143609518420984       B : -7.600861301025969 0.0 -4.17633397910965       C : 0.0 0.0 -8.64068     pbc : True True True PeriodicSite: Li0+ (Li0+) (-9.8221, -7.1201, -8.1771) [0.9933, 0.9693, 0.0015] PeriodicSite: Li0+ (Li0+) (-5.2652, -3.5733, -8.6603) [0.4985, 0.5307, 0.5067] PeriodicSite: Li0+ (Li0+) (-6.0857, -1.1171, -6.7518) [0.1558, 0.7500, 0.3442] PeriodicSite: Li0+ (Li0+) (-3.9986, -6.0875, -10.1861) [0.8492, 0.2500, 0.6508] PeriodicSite: Li0+ (Li0+) (-4.4741, -5.3421, -5.9052) [0.7452, 0.3464, 0.1586] PeriodicSite: Li0+ (Li0+) (-2.0112, -2.4471, -8.5778) [0.3414, 0.1536, 0.7548] PeriodicSite: V0+ (V0+) (-8.6165, -6.1274, -14.5645) [0.8548, 0.8558, 0.8621] PeriodicSite: V0+ (V0+) (-6.4732, -4.5730, -10.9092) [0.6379, 0.6442, 0.6452] PeriodicSite: V0+ (V0+) (-3.5744, -2.5407, -5.9951) [0.3544, 0.3550, 0.3522] PeriodicSite: V0+ (V0+) (-1.4669, -1.0591, -2.4754) [0.1478, 0.1450, 0.1456] PeriodicSite: P0+ (P0+) (-7.8497, -1.7789, -9.7592) [0.2482, 0.9521, 0.5503] PeriodicSite: P0+ (P0+) (-6.5114, -6.8080, -8.3997) [0.9497, 0.5479, 0.2518] PeriodicSite: P0+ (P0+) (-6.8308, -3.2786, -5.3958) [0.4574, 0.7500, 0.0426] PeriodicSite: P0+ (P0+) (-3.2537, -3.9267, -11.5417) [0.5478, 0.2500, 0.9522] PeriodicSite: P0+ (P0+) (-3.5598, -0.2774, -8.5391) [0.0387, 0.4558, 0.7494] PeriodicSite: P0+ (P0+) (-2.1909, -5.3806, -7.2809) [0.7506, 0.0442, 0.4613] PeriodicSite: O0+ (O0+) (-8.3983, -5.1136, -10.9141) [0.7133, 0.8730, 0.4991] PeriodicSite: O0+ (O0+) (-6.5103, -3.5115, -12.5689) [0.4899, 0.6973, 0.8827] PeriodicSite: O0+ (O0+) (-7.4256, -0.5548, -10.6251) [0.0774, 0.9518, 0.7325] PeriodicSite: O0+ (O0+) (-7.9453, -1.4000, -8.2592) [0.1953, 0.9818, 0.3876] PeriodicSite: O0+ (O0+) (-6.7928, -2.9117, -9.8164) [0.4062, 0.7617, 0.5732] PeriodicSite: O0+ (O0+) (-5.7536, -6.2988, -11.6913) [0.8787, 0.4713, 0.7039] PeriodicSite: O0+ (O0+) (-7.9023, -6.6440, -7.7347) [0.9268, 0.7384, 0.0938] PeriodicSite: O0+ (O0+) (-6.0633, -5.5016, -9.1213) [0.7675, 0.5482, 0.4226] PeriodicSite: O0+ (O0+) (-7.6267, -4.4251, -5.9980) [0.6173, 0.8027, 0.0101] PeriodicSite: O0+ (O0+) (-7.5702, -1.8930, -5.4665) [0.2641, 0.9101, 0.0661] PeriodicSite: O0+ (O0+) (-4.4855, -4.0749, -10.6051) [0.5685, 0.4053, 0.7588] PeriodicSite: O0+ (O0+) (-4.7679, -0.0067, -9.4196) [0.0009, 0.6270, 0.7867] PeriodicSite: O0+ (O0+) (-5.3896, -7.0627, -7.3776) [0.9852, 0.3888, 0.1934] PeriodicSite: O0+ (O0+) (-5.5557, -3.1102, -6.2999) [0.4339, 0.5899, 0.2359] PeriodicSite: O0+ (O0+) (-2.5509, -5.3129, -11.5157) [0.7412, 0.0947, 0.9316] PeriodicSite: O0+ (O0+) (-2.3963, -2.7970, -10.9316) [0.3902, 0.1884, 0.9869] PeriodicSite: O0+ (O0+) (-3.8311, -1.6586, -7.8407) [0.2314, 0.4288, 0.5892] PeriodicSite: O0+ (O0+) (-2.2016, -0.4825, -9.2908) [0.0673, 0.2678, 0.9135] PeriodicSite: O0+ (O0+) (-3.2143, -4.2040, -7.1387) [0.5865, 0.2322, 0.4327] PeriodicSite: O0+ (O0+) (-4.2162, -0.8054, -5.2624) [0.1124, 0.5182, 0.3047] PeriodicSite: O0+ (O0+) (-2.1852, -5.7069, -8.7871) [0.7961, 0.0287, 0.6213] PeriodicSite: O0+ (O0+) (-2.7916, -6.5290, -6.3923) [0.9108, 0.0712, 0.2686] PeriodicSite: O0+ (O0+) (-3.6360, -3.6778, -4.3760) [0.5131, 0.3116, 0.1098] PeriodicSite: O0+ (O0+) (-1.6028, -2.1976, -6.1825) [0.3066, 0.1112, 0.5148], 'LiFePO4': Structure Summary Lattice     abc : 4.7448 6.0657700000000006 10.41037  angles : 90.50178999999999 90.00019 90.00362  volume : 299.60796771125047       A : 0.0 0.0 -4.7448       B : -0.053122654367700306 -6.065537365280947 0.00038324092231544317       C : 10.41036999994276 0.0 3.452209424235223e-05     pbc : True True True PeriodicSite: Li (Li) (10.3571, -6.0655, 0.0004) [0.0000, 1.0000, 1.0000] PeriodicSite: Li (Li) (-0.0265, -3.0328, -4.7446) [1.0000, 0.5000, 0.0000] PeriodicSite: Li (Li) (5.1521, -6.0655, -2.3720) [0.5000, 1.0000, 0.5000] PeriodicSite: Li (Li) (5.1786, -3.0328, -2.3723) [0.5000, 0.5000, 0.5000] PeriodicSite: Fe (Fe) (2.2647, -1.5372, -2.4912) [0.5251, 0.2534, 0.2188] PeriodicSite: Fe (Fe) (2.8873, -4.5282, -0.1187) [0.0251, 0.7465, 0.2812] PeriodicSite: Fe (Fe) (7.4699, -1.5374, -4.6259) [0.9750, 0.2535, 0.7188] PeriodicSite: Fe (Fe) (8.0925, -4.5281, -2.2531) [0.4749, 0.7465, 0.7812] PeriodicSite: P (P) (0.9432, -4.5594, -2.7614) [0.5821, 0.7517, 0.0944] PeriodicSite: P (P) (4.2088, -1.5061, -0.3893) [0.0821, 0.2483, 0.4056] PeriodicSite: P (P) (6.1483, -4.5597, -4.3551) [0.9179, 0.7517, 0.5944] PeriodicSite: P (P) (9.4141, -1.5060, -1.9829) [0.4179, 0.2483, 0.9056] PeriodicSite: O (O) (0.4361, -1.5232, -1.3833) [0.2916, 0.2511, 0.0432] PeriodicSite: O (O) (0.9618, -4.5518, -1.2263) [0.2585, 0.7504, 0.0962] PeriodicSite: O (O) (1.6753, -5.7983, -3.3849) [0.7135, 0.9559, 0.1658] PeriodicSite: O (O) (1.6950, -3.3276, -3.3983) [0.7163, 0.5486, 0.1656] PeriodicSite: O (O) (3.4570, -2.7380, -1.0261) [0.2163, 0.4514, 0.3344] PeriodicSite: O (O) (3.4767, -0.2672, -1.0127) [0.2135, 0.0441, 0.3342] PeriodicSite: O (O) (4.1902, -1.5137, -3.5989) [0.7585, 0.2495, 0.4038] PeriodicSite: O (O) (4.7159, -4.5425, -3.7555) [0.7916, 0.7489, 0.4568] PeriodicSite: O (O) (5.6412, -1.5231, -0.9889) [0.2084, 0.2511, 0.5432] PeriodicSite: O (O) (6.1670, -4.5519, -1.1455) [0.2415, 0.7505, 0.5962] PeriodicSite: O (O) (6.8801, -5.7988, -3.7318) [0.7866, 0.9560, 0.6658] PeriodicSite: O (O) (6.9004, -3.3280, -3.7181) [0.7837, 0.5487, 0.6656] PeriodicSite: O (O) (8.6620, -2.7376, -1.3457) [0.2837, 0.4513, 0.8344] PeriodicSite: O (O) (8.6823, -0.2668, -1.3597) [0.2866, 0.0440, 0.8342] PeriodicSite: O (O) (9.3954, -1.5138, -3.5181) [0.7415, 0.2496, 0.9038] PeriodicSite: O (O) (9.9213, -4.5424, -3.3610) [0.7084, 0.7489, 0.9568], 'NaFePO4': Structure Summary Lattice     abc : 4.9955 6.28746 10.440590000000002  angles : 90.0 89.97269 90.0  volume : 327.9285211911844       A : 0.0 0.0 -4.9955       B : 3.849958881883509e-16 -6.28746 -3.849958881883509e-16       C : -10.440588813976833 0.0 -0.004976500966151329     pbc : True True True PeriodicSite: Na (Na) (-10.4402, -6.2870, -5.0004) [1.0000, 0.9999, 1.0000] PeriodicSite: Na (Na) (-10.4402, -3.1442, -5.0004) [1.0000, 0.5001, 1.0000] PeriodicSite: Na (Na) (-5.2197, -6.2870, -2.5005) [0.5001, 0.9999, 0.4999] PeriodicSite: Na (Na) (-5.2197, -3.1442, -2.5005) [0.5001, 0.5001, 0.4999] PeriodicSite: Fe (Fe) (-8.2056, -1.5719, -2.6193) [0.5235, 0.2500, 0.7859] PeriodicSite: Fe (Fe) (-7.4584, -4.7156, -0.1238) [0.0241, 0.7500, 0.7144] PeriodicSite: Fe (Fe) (-2.9844, -1.5719, -4.8792) [0.9764, 0.2500, 0.2859] PeriodicSite: Fe (Fe) (-2.2367, -4.7156, -2.3805) [0.4763, 0.7500, 0.2142] PeriodicSite: P (P) (-9.3366, -4.7156, -2.8377) [0.5672, 0.7500, 0.8943] PeriodicSite: P (P) (-6.3250, -1.5719, -0.3370) [0.0669, 0.2500, 0.6058] PeriodicSite: P (P) (-4.1164, -4.7156, -4.6625) [0.9329, 0.7500, 0.3943] PeriodicSite: P (P) (-1.1040, -1.5719, -2.1641) [0.4331, 0.2500, 0.1057] PeriodicSite: O (O) (-10.0753, -1.5719, -1.6636) [0.3321, 0.2500, 0.9650] PeriodicSite: O (O) (-9.2800, -4.7156, -1.2986) [0.2591, 0.7500, 0.8888] PeriodicSite: O (O) (-8.6132, -5.9528, -3.4881) [0.6974, 0.9468, 0.8250] PeriodicSite: O (O) (-8.6132, -3.4783, -3.4881) [0.6974, 0.5532, 0.8250] PeriodicSite: O (O) (-7.0467, -2.8104, -0.9879) [0.1971, 0.4470, 0.6749] PeriodicSite: O (O) (-7.0467, -0.3333, -0.9879) [0.1971, 0.0530, 0.6749] PeriodicSite: O (O) (-6.3830, -1.5719, -3.7937) [0.7588, 0.2500, 0.6114] PeriodicSite: O (O) (-5.5841, -4.7156, -4.1557) [0.8314, 0.7500, 0.5348] PeriodicSite: O (O) (-4.8549, -1.5719, -0.8420) [0.1681, 0.2500, 0.4650] PeriodicSite: O (O) (-4.0586, -4.7156, -1.2059) [0.2410, 0.7500, 0.3887] PeriodicSite: O (O) (-3.3933, -5.9537, -4.0111) [0.8026, 0.9469, 0.3250] PeriodicSite: O (O) (-3.3933, -3.4775, -4.0111) [0.8026, 0.5531, 0.3250] PeriodicSite: O (O) (-1.8263, -2.8099, -1.5129) [0.3027, 0.4469, 0.1749] PeriodicSite: O (O) (-1.8263, -0.3338, -1.5129) [0.3027, 0.0531, 0.1749] PeriodicSite: O (O) (-1.1622, -1.5719, -3.7030) [0.7412, 0.2500, 0.1113] PeriodicSite: O (O) (-0.3650, -4.7156, -3.3387) [0.6683, 0.7500, 0.0350], 'Pb2TiZrO6': Structure Summary Lattice     abc : 4.505383 5.67298 5.67298  angles : 90.0 90.0 90.0  volume : 144.99539884709878       A : 0.0 0.0 4.505383       B : 5.67298 0.0 0.0       C : 0.0 5.67298 0.0     pbc : True True True PeriodicSite: Zr (Zr) (2.8365, 0.0000, 2.4376) [0.5410, 0.5000, -0.0000] PeriodicSite: Ti (Ti) (0.0000, 2.8365, 2.4188) [0.5369, -0.0000, 0.5000] PeriodicSite: Pb (Pb) (0.0000, 0.0000, 4.4114) [0.9791, -0.0000, -0.0000] PeriodicSite: Pb (Pb) (2.8365, 2.8365, 4.4114) [0.9791, 0.5000, 0.5000] PeriodicSite: O (O) (1.3704, 1.4661, 2.8748) [0.6381, 0.2416, 0.2584] PeriodicSite: O (O) (1.3704, 4.2069, 2.8748) [0.6381, 0.2416, 0.7416] PeriodicSite: O (O) (4.3026, 1.4661, 2.8748) [0.6381, 0.7584, 0.2584] PeriodicSite: O (O) (4.3026, 4.2069, 2.8748) [0.6381, 0.7584, 0.7416] PeriodicSite: O (O) (0.0000, 2.8365, 0.6698) [0.1487, -0.0000, 0.5000] PeriodicSite: O (O) (2.8365, 0.0000, 0.4587) [0.1018, 0.5000, -0.0000], 'Si': Structure Summary Lattice     abc : 3.8401979337 3.840198994344244 3.8401979337177736  angles : 119.99999086398421 90.0 60.0000091373222  volume : 40.04479464425159       A : 3.8401979337 0.0 0.0       B : 1.9200989668 3.3257101909 0.0       C : 0.0 -2.2171384943 3.1355090603     pbc : True True True PeriodicSite: Si (Si) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Si (Si) (3.8402, 0.0000, 2.3516) [0.7500, 0.5000, 0.7500], 'SiO2': Structure Summary Lattice     abc : 5.0277818 5.0277817873408415 5.51891759  angles : 90.0 90.0 120.00000005747829  volume : 120.81959693044213       A : 5.0277818 6e-08 -0.0       B : -2.51389095 4.35418672 0.0       C : -0.0 0.0 5.51891759     pbc : True True True PeriodicSite: Si (Si) (1.3140, 2.2760, 5.5189) [0.5227, 0.5227, 1.0000] PeriodicSite: Si (Si) (2.3997, -0.0000, 3.6792) [0.4773, -0.0000, 0.6667] PeriodicSite: Si (Si) (3.8279, 2.0782, 1.8396) [1.0000, 0.4773, 0.3333] PeriodicSite: O (O) (0.8313, 3.6543, 4.8051) [0.5850, 0.8393, 0.8707] PeriodicSite: O (O) (-1.0664, 3.2469, 2.9655) [0.1607, 0.7457, 0.5373] PeriodicSite: O (O) (0.2352, 1.8071, 1.1259) [0.2543, 0.4150, 0.2040] PeriodicSite: O (O) (2.7491, 2.5470, 0.7137) [0.8393, 0.5850, 0.1293] PeriodicSite: O (O) (3.3452, 0.6999, 2.5533) [0.7457, 0.1607, 0.4626] PeriodicSite: O (O) (1.4474, 1.1073, 4.3929) [0.4150, 0.2543, 0.7960], 'Si_SiO2_Interface': Structure Summary Lattice     abc : 10.160210588671637 10.160210588671637 29.156770002399192  angles : 90.0 90.0 59.99999999999999  volume : 2606.6064276838156       A : 10.160210588671637 0.0 6.221334688039882e-16       B : 5.080105294335819 8.799000477589283 6.221334688039882e-16       C : 0.0 0.0 29.156770002399192     pbc : True True True PeriodicSite: Si (10.3416, 3.8758, 9.3499) [0.7976, 0.4405, 0.3207] PeriodicSite: Si (13.9703, 5.1328, 9.3499) [1.0833, 0.5833, 0.3207] PeriodicSite: Si (7.4387, 6.3898, 9.3499) [0.3690, 0.7262, 0.3207] PeriodicSite: Si (11.0674, 7.6468, 9.3499) [0.6548, 0.8690, 0.3207] PeriodicSite: Si (9.6159, 0.1048, 9.3499) [0.9405, 0.0119, 0.3207] PeriodicSite: Si (3.0843, 1.3618, 9.3499) [0.2262, 0.1548, 0.3207] PeriodicSite: Si (6.7130, 2.6188, 9.3499) [0.5119, 0.2976, 0.3207] PeriodicSite: Si (10.3416, 3.8758, 11.7016) [0.7976, 0.4405, 0.4013] PeriodicSite: Si (13.9703, 5.1328, 11.7016) [1.0833, 0.5833, 0.4013] PeriodicSite: Si (7.4387, 6.3898, 11.7016) [0.3690, 0.7262, 0.4013] PeriodicSite: Si (11.0674, 7.6468, 11.7016) [0.6548, 0.8690, 0.4013] PeriodicSite: Si (9.6159, 0.1048, 11.7016) [0.9405, 0.0119, 0.4013] PeriodicSite: Si (3.0843, 1.3618, 11.7016) [0.2262, 0.1548, 0.4013] PeriodicSite: Si (6.7130, 2.6188, 11.7016) [0.5119, 0.2976, 0.4013] PeriodicSite: Si (3.8678, 2.0998, 13.7016) [0.2614, 0.2386, 0.4699] PeriodicSite: Si (6.4078, 6.4993, 13.7016) [0.2614, 0.7386, 0.4699] PeriodicSite: Si (8.9479, 2.0998, 13.7016) [0.7614, 0.2386, 0.4699] PeriodicSite: Si (11.4879, 6.4993, 13.7016) [0.7614, 0.7386, 0.4699] PeriodicSite: Si (4.9647, 4.3995, 15.5412) [0.2386, 0.5000, 0.5330] PeriodicSite: Si (2.4247, 0.0000, 15.5412) [0.2386, 0.0000, 0.5330] PeriodicSite: Si (10.0448, 4.3995, 15.5412) [0.7386, 0.5000, 0.5330] PeriodicSite: Si (7.5048, 0.0000, 15.5412) [0.7386, 0.0000, 0.5330] PeriodicSite: Si (1.3277, 2.2997, 17.3808) [0.0000, 0.2614, 0.5961] PeriodicSite: Si (3.8678, 6.6992, 17.3808) [0.0000, 0.7614, 0.5961] PeriodicSite: Si (6.4078, 2.2997, 17.3808) [0.5000, 0.2614, 0.5961] PeriodicSite: Si (8.9479, 6.6992, 17.3808) [0.5000, 0.7614, 0.5961] PeriodicSite: O (3.3800, 0.7072, 14.4153) [0.2925, 0.0804, 0.4944] PeriodicSite: O (5.9200, 5.1067, 14.4153) [0.2925, 0.5804, 0.4944] PeriodicSite: O (8.4601, 0.7072, 14.4153) [0.7925, 0.0804, 0.4944] PeriodicSite: O (11.0001, 5.1067, 14.4153) [0.7925, 0.5804, 0.4944] PeriodicSite: O (1.4625, 1.1188, 16.2550) [0.0804, 0.1271, 0.5575] PeriodicSite: O (4.0026, 5.5183, 16.2550) [0.0804, 0.6271, 0.5575] PeriodicSite: O (6.5426, 1.1188, 16.2550) [0.5804, 0.1271, 0.5575] PeriodicSite: O (9.0827, 5.5183, 16.2550) [0.5804, 0.6271, 0.5575] PeriodicSite: O (2.7777, 2.5735, 18.0946) [0.1271, 0.2925, 0.6206] PeriodicSite: O (5.3177, 6.9730, 18.0946) [0.1271, 0.7925, 0.6206] PeriodicSite: O (7.8578, 2.5735, 18.0946) [0.6271, 0.2925, 0.6206] PeriodicSite: O (10.3978, 6.9730, 18.0946) [0.6271, 0.7925, 0.6206] PeriodicSite: O (5.3177, 1.8260, 18.5067) [0.4196, 0.2075, 0.6347] PeriodicSite: O (7.8578, 6.2255, 18.5067) [0.4196, 0.7075, 0.6347] PeriodicSite: O (10.3978, 1.8260, 18.5067) [0.9196, 0.2075, 0.6347] PeriodicSite: O (12.9379, 6.2255, 18.5067) [0.9196, 0.7075, 0.6347] PeriodicSite: O (5.9200, 3.6923, 16.6671) [0.3729, 0.4196, 0.5716] PeriodicSite: O (8.4601, 8.0918, 16.6671) [0.3729, 0.9196, 0.5716] PeriodicSite: O (11.0001, 3.6923, 16.6671) [0.8729, 0.4196, 0.5716] PeriodicSite: O (13.5402, 8.0918, 16.6671) [0.8729, 0.9196, 0.5716] PeriodicSite: O (4.0026, 3.2807, 14.8274) [0.2075, 0.3729, 0.5085] PeriodicSite: O (6.5426, 7.6802, 14.8274) [0.2075, 0.8729, 0.5085] PeriodicSite: O (9.0827, 3.2807, 14.8274) [0.7075, 0.3729, 0.5085] PeriodicSite: O (11.6227, 7.6802, 14.8274) [0.7075, 0.8729, 0.5085], 'Sn': Structure Summary Lattice     abc : 6.65061477 6.65061477 6.65061477  angles : 90.0 90.0 90.0  volume : 294.16119253915326       A : 6.65061477 0.0 0.0       B : 0.0 6.65061477 0.0       C : 0.0 0.0 6.65061477     pbc : True True True PeriodicSite: Sn (Sn) (2.4940, 5.8193, 2.4940) [0.3750, 0.8750, 0.3750] PeriodicSite: Sn (Sn) (0.8313, 0.8313, 0.8313) [0.1250, 0.1250, 0.1250] PeriodicSite: Sn (Sn) (2.4940, 2.4940, 5.8193) [0.3750, 0.3750, 0.8750] PeriodicSite: Sn (Sn) (0.8313, 4.1566, 4.1566) [0.1250, 0.6250, 0.6250] PeriodicSite: Sn (Sn) (5.8193, 5.8193, 5.8193) [0.8750, 0.8750, 0.8750] PeriodicSite: Sn (Sn) (4.1566, 0.8313, 4.1566) [0.6250, 0.1250, 0.6250] PeriodicSite: Sn (Sn) (5.8193, 2.4940, 2.4940) [0.8750, 0.3750, 0.3750] PeriodicSite: Sn (Sn) (4.1566, 4.1566, 0.8313) [0.6250, 0.6250, 0.1250], 'SrTiO3': Structure Summary Lattice     abc : 3.905 3.905 3.905  angles : 90.0 90.0 90.0  volume : 59.54744262499999       A : 3.905 0.0 2.391122875335207e-16       B : -2.391122875335207e-16 3.905 2.391122875335207e-16       C : 0.0 0.0 3.905     pbc : True True True PeriodicSite: Sr2+ (Sr2+) (1.9525, 1.9525, 1.9525) [0.5000, 0.5000, 0.5000] PeriodicSite: Ti4+ (Ti4+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O2- (O2-) (0.0000, 0.0000, 1.9525) [0.0000, 0.0000, 0.5000] PeriodicSite: O2- (O2-) (-0.0000, 1.9525, 0.0000) [0.0000, 0.5000, 0.0000] PeriodicSite: O2- (O2-) (1.9525, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000], 'TiO2': <pymatgen.alchemy.materials.TransformedStructure object>, 'TlBiSe2': Structure Summary Lattice     abc : 4.372201544153475 61.149528191254596 59.08304095958131  angles : 3.6737691014605547 58.80413768014368 59.97014152897428  volume : 825.8885392060803       A : 3.74140218 -0.00027862 2.26231209       B : -1.13595131 3.78041753 61.02198666       C : 0.036913 0.04093202 59.08301525     pbc : True True True PeriodicSite: Tl (Tl) (2.5148, 3.6745, 63.4338) [0.9669, 0.9717, 0.0330] PeriodicSite: Tl (Tl) (3.6037, 0.2035, 6.7146) [0.9793, 0.0537, 0.0207] PeriodicSite: Tl (Tl) (3.5726, 0.5326, 10.9899) [0.9977, 0.1409, 0.0022] PeriodicSite: Tl (Tl) (-0.2434, 0.8101, 13.0761) [0.0000, 0.2143, -0.0000] PeriodicSite: Tl (Tl) (-0.2812, 1.1282, 76.5077) [0.0023, 0.2876, 0.9978] PeriodicSite: Tl (Tl) (-0.3122, 1.4572, 80.7830) [0.0207, 0.3749, 0.9793] PeriodicSite: Tl (Tl) (-0.3594, 1.7667, 85.0859) [0.0331, 0.4569, 0.9670] PeriodicSite: Bi (Bi) (-0.4251, 2.0554, 89.4184) [0.0388, 0.5333, 0.9611] PeriodicSite: Bi (Bi) (-0.5892, 2.2281, 93.9147) [0.0084, 0.5786, 0.9916] PeriodicSite: Bi (Bi) (-0.6750, 2.4926, 98.2811) [0.0067, 0.6486, 0.9933] PeriodicSite: Bi (Bi) (-0.8113, 2.7004, 43.5869) [0.0000, 0.7143, -0.0000] PeriodicSite: Bi (Bi) (2.8309, 2.9491, 50.2379) [0.9934, 0.7801, 0.0066] PeriodicSite: Bi (Bi) (2.7442, 3.2126, 54.6058) [0.9914, 0.8498, 0.0086] PeriodicSite: Bi (Bi) (2.5805, 3.3856, 59.1013) [0.9611, 0.8952, 0.0389] PeriodicSite: Se (Se) (1.7377, 0.2085, 35.1484) [0.4743, 0.0495, 0.5256] PeriodicSite: Se (Se) (1.6987, 0.5271, 39.4370) [0.4897, 0.1339, 0.5104] PeriodicSite: Se (Se) (1.6462, 0.8311, 43.7478) [0.5002, 0.2145, 0.4998] PeriodicSite: Se (Se) (1.5935, 1.1347, 48.0594) [0.5106, 0.2949, 0.4893] PeriodicSite: Se (Se) (1.5531, 1.4514, 52.3505) [0.5255, 0.3788, 0.4747] PeriodicSite: Se (Se) (1.4871, 1.7413, 56.6824) [0.5312, 0.4556, 0.4685] PeriodicSite: Se (Se) (1.4204, 2.0277, 61.0185) [0.5364, 0.5314, 0.4634] PeriodicSite: Se (Se) (1.2436, 2.1850, 65.5372) [0.5013, 0.5726, 0.4986] PeriodicSite: Se (Se) (1.1826, 2.4786, 69.8633) [0.5087, 0.6503, 0.4913] PeriodicSite: Se (Se) (1.0777, 2.7207, 74.2599) [0.5000, 0.7143, 0.5000] PeriodicSite: Se (Se) (0.9728, 2.9625, 78.6564) [0.4913, 0.7782, 0.5088] PeriodicSite: Se (Se) (0.9121, 3.2562, 82.9823) [0.4987, 0.8560, 0.5014] PeriodicSite: Se (Se) (0.7353, 3.4138, 87.5010) [0.4636, 0.8973, 0.5365] PeriodicSite: Se (Se) (0.6680, 3.6996, 91.8379) [0.4687, 0.9729, 0.5316], 'VO2': <pymatgen.alchemy.materials.TransformedStructure object>}[source]
                                          
+TEST_STRUCTURES: ClassVar[dict[str, pymatgen.core.structure.Structure]] = {'BaNiO3': <pymatgen.alchemy.materials.TransformedStructure object>, 'CsCl': Structure Summary Lattice     abc : 4.209 4.209 4.209  angles : 90.0 90.0 90.0  volume : 74.56530132899998       A : 4.209 0.0 0.0       B : 0.0 4.209 0.0       C : 0.0 0.0 4.209     pbc : True True True PeriodicSite: Cs (Cs) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Cl (Cl) (2.1045, 2.1045, 2.1045) [0.5000, 0.5000, 0.5000], 'Graphite': Structure Summary Lattice     abc : 2.4700000000000006 2.47 6.8  angles : 90.0 90.0 120.00000000000001  volume : 35.928033824449685       A : -1.2350000000000005 -2.139082747347564 -3.024877593893963e-16       B : -1.2349999999999997 2.139082747347564 1.5124387969469814e-16       C : 0.0 0.0 -6.8     pbc : True True True PeriodicSite: C0+ (C0+) (-1.2350, -0.7132, -5.1000) [0.6667, 0.3333, 0.7500] PeriodicSite: C0+ (C0+) (-1.2350, 0.7132, -1.7000) [0.3333, 0.6667, 0.2500] PeriodicSite: C0+ (C0+) (0.0000, 0.0000, -5.1000) [0.0000, 0.0000, 0.7500] PeriodicSite: C0+ (C0+) (0.0000, 0.0000, -1.7000) [0.0000, 0.0000, 0.2500], 'He_BCC': Structure Summary Lattice     abc : 2.737172073807164 2.7371720737557492 2.73717207  angles : 109.47122060669534 109.47122060631484 109.47122066304705  volume : 15.786447515629305       A : 2.58063058 0.0 -0.91239069       B : -1.29031529 2.23489164 -0.91239069       C : 0.0 0.0 2.73717207     pbc : True True True PeriodicSite: He (He) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000], 'K2O2': Structure Summary Lattice     abc : 4.862375062662279 4.862375062662278 6.361  angles : 90.0 90.0 91.89149308502677  volume : 150.30921504900002       A : 3.3810000000000002 -3.4945000000000004 0.0       B : 3.381 3.4944999999999995 4.2795282396204257e-16       C : 0.0 0.0 -6.361     pbc : True True True PeriodicSite: K+ (K+) (1.6905, -1.0861, -1.5902) [0.4054, 0.0946, 0.2500] PeriodicSite: K+ (K+) (1.6905, 1.0861, -4.7707) [0.0946, 0.4054, 0.7500] PeriodicSite: K+ (K+) (5.0715, 1.0861, -4.7707) [0.5946, 0.9054, 0.7500] PeriodicSite: K+ (K+) (5.0715, -1.0861, -1.5902) [0.9054, 0.5946, 0.2500] PeriodicSite: O- (O-) (3.3810, -0.6262, -3.6417) [0.5896, 0.4104, 0.5725] PeriodicSite: O- (O-) (3.3810, 0.6262, -2.7193) [0.4104, 0.5896, 0.4275] PeriodicSite: O- (O-) (3.3810, -2.8683, -0.4612) [0.9104, 0.0896, 0.0725] PeriodicSite: O- (O-) (3.3810, 2.8683, -5.8998) [0.0896, 0.9104, 0.9275], 'La2CoO4F': Structure Summary Lattice     abc : 6.847249 6.847249 5.748369  angles : 90.0 90.0 132.754623  volume : 197.89340779864318       A : 6.847249 0.0 4.192730785407457e-16       B : -4.648323410186749 5.027714027499061 4.192730785407457e-16       C : 0.0 0.0 5.748369     pbc : True True True PeriodicSite: La (La3+) (-3.0614, 4.3336, 2.7708) [0.1380, 0.8620, 0.4820] PeriodicSite: La (La3+) (5.2603, 0.6941, 2.9775) [0.8620, 0.1380, 0.5180] PeriodicSite: La (La3+) (-0.4875, 3.2079, 5.6450) [0.3620, 0.6380, 0.9820] PeriodicSite: La (La3+) (2.6864, 1.8198, 0.1033) [0.6380, 0.3620, 0.0180] PeriodicSite: Co (Co3+) (1.0995, 2.5139, 2.8742) [0.5000, 0.5000, 0.5000] PeriodicSite: Co (Co3+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O (O2-) (-0.9933, 3.4292, 3.2966) [0.3180, 0.6821, 0.5735] PeriodicSite: O (O2-) (3.1922, 1.5986, 2.4518) [0.6821, 0.3180, 0.4265] PeriodicSite: O (O2-) (-2.5555, 4.1124, 0.4224) [0.1820, 0.8179, 0.0735] PeriodicSite: O (O2-) (4.7545, 0.9153, 5.3260) [0.8179, 0.1820, 0.9265] PeriodicSite: O (O2-) (1.4256, 3.8686, 1.4371) [0.7305, 0.7695, 0.2500] PeriodicSite: O (O2-) (1.8728, 3.6730, 4.3113) [0.7695, 0.7305, 0.7500] PeriodicSite: O (O2-) (0.3261, 1.3547, 1.4371) [0.2305, 0.2695, 0.2500] PeriodicSite: O (O2-) (0.7734, 1.1591, 4.3113) [0.2695, 0.2305, 0.7500] PeriodicSite: F (F-) (-2.3242, 2.5139, 4.3113) [0.0000, 0.5000, 0.7500] PeriodicSite: F (F2-) (3.4236, 0.0000, 1.4371) [0.5000, 0.0000, 0.2500], 'Li10GeP2S12': Structure Summary Lattice     abc : 8.69407 8.69407 12.5994  angles : 90.0 90.0 90.0  volume : 952.3489977658411       A : -8.69407 0.0 -5.323582498531514e-16       B : 5.323582498531514e-16 -8.69407 -5.323582498531514e-16       C : 0.0 0.0 -12.5994     pbc : True True True PeriodicSite: Li:0.691 (Li:0.691) (-6.4658, -6.3310, -10.2912) [0.7437, 0.7282, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-2.2283, -2.3630, -10.2912) [0.2563, 0.2718, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-6.7101, -2.1187, -3.9915) [0.7718, 0.2437, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-1.9840, -6.5753, -3.9915) [0.2282, 0.7563, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-6.5753, -1.9840, -8.6079) [0.7563, 0.2282, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-2.1187, -6.7101, -8.6079) [0.2437, 0.7718, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-6.3310, -6.4658, -2.3082) [0.7282, 0.7437, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-2.3630, -2.2283, -2.3082) [0.2718, 0.2563, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-6.5753, -6.7101, -8.6079) [0.7563, 0.7718, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-2.1187, -1.9840, -8.6079) [0.2437, 0.2282, 0.6832] PeriodicSite: Li:0.691 (Li:0.691) (-6.3310, -2.2283, -2.3082) [0.7282, 0.2563, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-2.3630, -6.4658, -2.3082) [0.2718, 0.7437, 0.1832] PeriodicSite: Li:0.691 (Li:0.691) (-6.4658, -2.3630, -10.2912) [0.7437, 0.2718, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-2.2283, -6.3310, -10.2912) [0.2563, 0.7282, 0.8168] PeriodicSite: Li:0.691 (Li:0.691) (-6.7101, -6.5753, -3.9915) [0.7718, 0.7563, 0.3168] PeriodicSite: Li:0.691 (Li:0.691) (-1.9840, -2.1187, -3.9915) [0.2282, 0.2437, 0.3168] PeriodicSite: Li (Li) (0.0000, -4.3470, -0.6980) [0.0000, 0.5000, 0.0554] PeriodicSite: Li (Li) (0.0000, -4.3470, -6.9977) [0.0000, 0.5000, 0.5554] PeriodicSite: Li (Li) (-4.3470, 0.0000, -5.6017) [0.5000, 0.0000, 0.4446] PeriodicSite: Li (Li) (-4.3470, 0.0000, -11.9014) [0.5000, 0.0000, 0.9446] PeriodicSite: Li:0.643 (Li:0.643) (-6.5527, -6.5527, -0.0000) [0.7537, 0.7537, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-2.1413, -2.1413, -0.0000) [0.2463, 0.2463, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-6.4884, -2.2057, -6.2997) [0.7463, 0.2537, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-2.2057, -6.4884, -6.2997) [0.2537, 0.7463, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-6.4884, -6.4884, -6.2997) [0.7463, 0.7463, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-2.2057, -2.2057, -6.2997) [0.2537, 0.2537, 0.5000] PeriodicSite: Li:0.643 (Li:0.643) (-6.5527, -2.1413, -0.0000) [0.7537, 0.2463, 0.0000] PeriodicSite: Li:0.643 (Li:0.643) (-2.1413, -6.5527, -0.0000) [0.2463, 0.7537, 0.0000] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (0.0000, -4.3470, -3.8970) [0.0000, 0.5000, 0.3093] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (0.0000, -4.3470, -10.1967) [0.0000, 0.5000, 0.8093] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (-4.3470, 0.0000, -2.4027) [0.5000, 0.0000, 0.1907] PeriodicSite: Ge:0.515, P:0.485 (Ge:0.515, P:0.485) (-4.3470, 0.0000, -8.7024) [0.5000, 0.0000, 0.6907] PeriodicSite: P (P) (0.0000, 0.0000, -6.2997) [0.0000, 0.0000, 0.5000] PeriodicSite: P (P) (-4.3470, -4.3470, -0.0000) [0.5000, 0.5000, 0.0000] PeriodicSite: S (S) (-8.6941, -7.0918, -7.4299) [1.0000, 0.8157, 0.5897] PeriodicSite: S (S) (0.0000, -1.6023, -7.4299) [0.0000, 0.1843, 0.5897] PeriodicSite: S (S) (-5.9494, -4.3470, -1.1302) [0.6843, 0.5000, 0.0897] PeriodicSite: S (S) (-2.7447, -4.3470, -1.1302) [0.3157, 0.5000, 0.0897] PeriodicSite: S (S) (-4.3470, -2.7447, -11.4692) [0.5000, 0.3157, 0.9103] PeriodicSite: S (S) (-4.3470, -5.9494, -11.4692) [0.5000, 0.6843, 0.9103] PeriodicSite: S (S) (-7.0918, 0.0000, -5.1695) [0.8157, 0.0000, 0.4103] PeriodicSite: S (S) (-1.6023, 0.0000, -5.1695) [0.1843, 0.0000, 0.4103] PeriodicSite: S (S) (-8.6941, -6.0937, -11.4025) [1.0000, 0.7009, 0.9050] PeriodicSite: S (S) (0.0000, -2.6004, -11.4025) [0.0000, 0.2991, 0.9050] PeriodicSite: S (S) (-6.9474, -4.3470, -5.1028) [0.7991, 0.5000, 0.4050] PeriodicSite: S (S) (-1.7466, -4.3470, -5.1028) [0.2009, 0.5000, 0.4050] PeriodicSite: S (S) (-4.3470, -1.7466, -7.4966) [0.5000, 0.2009, 0.5950] PeriodicSite: S (S) (-4.3470, -6.9474, -7.4966) [0.5000, 0.7991, 0.5950] PeriodicSite: S (S) (-6.0937, 0.0000, -1.1969) [0.7009, 0.0000, 0.0950] PeriodicSite: S (S) (-2.6004, 0.0000, -1.1969) [0.2991, 0.0000, 0.0950] PeriodicSite: S (S) (0.0000, -2.6169, -2.6282) [0.0000, 0.3010, 0.2086] PeriodicSite: S (S) (-8.6941, -6.0772, -2.6282) [1.0000, 0.6990, 0.2086] PeriodicSite: S (S) (-1.7301, -4.3470, -8.9279) [0.1990, 0.5000, 0.7086] PeriodicSite: S (S) (-6.9640, -4.3470, -8.9279) [0.8010, 0.5000, 0.7086] PeriodicSite: S (S) (-4.3470, -6.9640, -3.6715) [0.5000, 0.8010, 0.2914] PeriodicSite: S (S) (-4.3470, -1.7301, -3.6715) [0.5000, 0.1990, 0.2914] PeriodicSite: S (S) (-2.6169, 0.0000, -9.9712) [0.3010, 0.0000, 0.7914] PeriodicSite: S (S) (-6.0772, 0.0000, -9.9712) [0.6990, 0.0000, 0.7914], 'Li2O': Structure Summary Lattice     abc : 3.291071792359756 3.291071899625086 3.2910720568557887  angles : 60.12971043288485 60.12970952137675 60.12970313039097  volume : 25.279668381289053       A : 2.91738857 0.09789437 1.52000466       B : 0.96463406 2.75503561 1.52000466       C : 0.13320635 0.09789443 3.28691771     pbc : True True True PeriodicSite: O2- (O2-) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (Li+) (3.0121, 2.2136, 4.7463) [0.7502, 0.7502, 0.7502] PeriodicSite: Li+ (Li+) (1.0031, 0.7372, 1.5806) [0.2498, 0.2498, 0.2498], 'Li2O2': Structure Summary Lattice     abc : 3.1830000000000007 3.1830000000000003 7.7258  angles : 90.0 90.0 120.00000000000001  volume : 67.7871492344378       A : -1.5915000000000006 -2.756558860245869 -3.898050761686025e-16       B : -1.5914999999999992 2.756558860245869 1.9490253808430124e-16       C : 0.0 0.0 -7.7258     pbc : True True True PeriodicSite: Li+ (Li+) (0.0000, 0.0000, -3.8629) [0.0000, 0.0000, 0.5000] PeriodicSite: Li+ (Li+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (Li+) (-1.5915, -0.9190, -5.7943) [0.6667, 0.3333, 0.7500] PeriodicSite: Li+ (Li+) (-1.5915, 0.9190, -1.9314) [0.3333, 0.6667, 0.2500] PeriodicSite: O- (O-) (-1.5915, -0.9190, -1.1566) [0.6667, 0.3333, 0.1497] PeriodicSite: O- (O-) (-1.5915, 0.9190, -6.5692) [0.3333, 0.6667, 0.8503] PeriodicSite: O- (O-) (-1.5915, 0.9190, -5.0195) [0.3333, 0.6667, 0.6497] PeriodicSite: O- (O-) (-1.5915, -0.9190, -2.7063) [0.6667, 0.3333, 0.3503], 'Li3V2(PO4)3': Structure Summary Lattice     abc : 8.64068 8.67265 8.64068  angles : 61.21317 61.3442 61.21317  volume : 470.7978186322687       A : -2.470939478415996 -7.168424451387926 -4.143609518420984       B : -7.600861301025969 0.0 -4.17633397910965       C : 0.0 0.0 -8.64068     pbc : True True True PeriodicSite: Li0+ (Li0+) (-9.8221, -7.1201, -8.1771) [0.9933, 0.9693, 0.0015] PeriodicSite: Li0+ (Li0+) (-5.2652, -3.5733, -8.6603) [0.4985, 0.5307, 0.5067] PeriodicSite: Li0+ (Li0+) (-6.0857, -1.1171, -6.7518) [0.1558, 0.7500, 0.3442] PeriodicSite: Li0+ (Li0+) (-3.9986, -6.0875, -10.1861) [0.8492, 0.2500, 0.6508] PeriodicSite: Li0+ (Li0+) (-4.4741, -5.3421, -5.9052) [0.7452, 0.3464, 0.1586] PeriodicSite: Li0+ (Li0+) (-2.0112, -2.4471, -8.5778) [0.3414, 0.1536, 0.7548] PeriodicSite: V0+ (V0+) (-8.6165, -6.1274, -14.5645) [0.8548, 0.8558, 0.8621] PeriodicSite: V0+ (V0+) (-6.4732, -4.5730, -10.9092) [0.6379, 0.6442, 0.6452] PeriodicSite: V0+ (V0+) (-3.5744, -2.5407, -5.9951) [0.3544, 0.3550, 0.3522] PeriodicSite: V0+ (V0+) (-1.4669, -1.0591, -2.4754) [0.1478, 0.1450, 0.1456] PeriodicSite: P0+ (P0+) (-7.8497, -1.7789, -9.7592) [0.2482, 0.9521, 0.5503] PeriodicSite: P0+ (P0+) (-6.5114, -6.8080, -8.3997) [0.9497, 0.5479, 0.2518] PeriodicSite: P0+ (P0+) (-6.8308, -3.2786, -5.3958) [0.4574, 0.7500, 0.0426] PeriodicSite: P0+ (P0+) (-3.2537, -3.9267, -11.5417) [0.5478, 0.2500, 0.9522] PeriodicSite: P0+ (P0+) (-3.5598, -0.2774, -8.5391) [0.0387, 0.4558, 0.7494] PeriodicSite: P0+ (P0+) (-2.1909, -5.3806, -7.2809) [0.7506, 0.0442, 0.4613] PeriodicSite: O0+ (O0+) (-8.3983, -5.1136, -10.9141) [0.7133, 0.8730, 0.4991] PeriodicSite: O0+ (O0+) (-6.5103, -3.5115, -12.5689) [0.4899, 0.6973, 0.8827] PeriodicSite: O0+ (O0+) (-7.4256, -0.5548, -10.6251) [0.0774, 0.9518, 0.7325] PeriodicSite: O0+ (O0+) (-7.9453, -1.4000, -8.2592) [0.1953, 0.9818, 0.3876] PeriodicSite: O0+ (O0+) (-6.7928, -2.9117, -9.8164) [0.4062, 0.7617, 0.5732] PeriodicSite: O0+ (O0+) (-5.7536, -6.2988, -11.6913) [0.8787, 0.4713, 0.7039] PeriodicSite: O0+ (O0+) (-7.9023, -6.6440, -7.7347) [0.9268, 0.7384, 0.0938] PeriodicSite: O0+ (O0+) (-6.0633, -5.5016, -9.1213) [0.7675, 0.5482, 0.4226] PeriodicSite: O0+ (O0+) (-7.6267, -4.4251, -5.9980) [0.6173, 0.8027, 0.0101] PeriodicSite: O0+ (O0+) (-7.5702, -1.8930, -5.4665) [0.2641, 0.9101, 0.0661] PeriodicSite: O0+ (O0+) (-4.4855, -4.0749, -10.6051) [0.5685, 0.4053, 0.7588] PeriodicSite: O0+ (O0+) (-4.7679, -0.0067, -9.4196) [0.0009, 0.6270, 0.7867] PeriodicSite: O0+ (O0+) (-5.3896, -7.0627, -7.3776) [0.9852, 0.3888, 0.1934] PeriodicSite: O0+ (O0+) (-5.5557, -3.1102, -6.2999) [0.4339, 0.5899, 0.2359] PeriodicSite: O0+ (O0+) (-2.5509, -5.3129, -11.5157) [0.7412, 0.0947, 0.9316] PeriodicSite: O0+ (O0+) (-2.3963, -2.7970, -10.9316) [0.3902, 0.1884, 0.9869] PeriodicSite: O0+ (O0+) (-3.8311, -1.6586, -7.8407) [0.2314, 0.4288, 0.5892] PeriodicSite: O0+ (O0+) (-2.2016, -0.4825, -9.2908) [0.0673, 0.2678, 0.9135] PeriodicSite: O0+ (O0+) (-3.2143, -4.2040, -7.1387) [0.5865, 0.2322, 0.4327] PeriodicSite: O0+ (O0+) (-4.2162, -0.8054, -5.2624) [0.1124, 0.5182, 0.3047] PeriodicSite: O0+ (O0+) (-2.1852, -5.7069, -8.7871) [0.7961, 0.0287, 0.6213] PeriodicSite: O0+ (O0+) (-2.7916, -6.5290, -6.3923) [0.9108, 0.0712, 0.2686] PeriodicSite: O0+ (O0+) (-3.6360, -3.6778, -4.3760) [0.5131, 0.3116, 0.1098] PeriodicSite: O0+ (O0+) (-1.6028, -2.1976, -6.1825) [0.3066, 0.1112, 0.5148], 'LiFePO4': Structure Summary Lattice     abc : 4.7448 6.0657700000000006 10.41037  angles : 90.50178999999999 90.00019 90.00362  volume : 299.60796771125047       A : 0.0 0.0 -4.7448       B : -0.053122654367700306 -6.065537365280947 0.00038324092231544317       C : 10.41036999994276 0.0 3.452209424235223e-05     pbc : True True True PeriodicSite: Li (Li) (10.3571, -6.0655, 0.0004) [0.0000, 1.0000, 1.0000] PeriodicSite: Li (Li) (-0.0265, -3.0328, -4.7446) [1.0000, 0.5000, 0.0000] PeriodicSite: Li (Li) (5.1521, -6.0655, -2.3720) [0.5000, 1.0000, 0.5000] PeriodicSite: Li (Li) (5.1786, -3.0328, -2.3723) [0.5000, 0.5000, 0.5000] PeriodicSite: Fe (Fe) (2.2647, -1.5372, -2.4912) [0.5251, 0.2534, 0.2188] PeriodicSite: Fe (Fe) (2.8873, -4.5282, -0.1187) [0.0251, 0.7465, 0.2812] PeriodicSite: Fe (Fe) (7.4699, -1.5374, -4.6259) [0.9750, 0.2535, 0.7188] PeriodicSite: Fe (Fe) (8.0925, -4.5281, -2.2531) [0.4749, 0.7465, 0.7812] PeriodicSite: P (P) (0.9432, -4.5594, -2.7614) [0.5821, 0.7517, 0.0944] PeriodicSite: P (P) (4.2088, -1.5061, -0.3893) [0.0821, 0.2483, 0.4056] PeriodicSite: P (P) (6.1483, -4.5597, -4.3551) [0.9179, 0.7517, 0.5944] PeriodicSite: P (P) (9.4141, -1.5060, -1.9829) [0.4179, 0.2483, 0.9056] PeriodicSite: O (O) (0.4361, -1.5232, -1.3833) [0.2916, 0.2511, 0.0432] PeriodicSite: O (O) (0.9618, -4.5518, -1.2263) [0.2585, 0.7504, 0.0962] PeriodicSite: O (O) (1.6753, -5.7983, -3.3849) [0.7135, 0.9559, 0.1658] PeriodicSite: O (O) (1.6950, -3.3276, -3.3983) [0.7163, 0.5486, 0.1656] PeriodicSite: O (O) (3.4570, -2.7380, -1.0261) [0.2163, 0.4514, 0.3344] PeriodicSite: O (O) (3.4767, -0.2672, -1.0127) [0.2135, 0.0441, 0.3342] PeriodicSite: O (O) (4.1902, -1.5137, -3.5989) [0.7585, 0.2495, 0.4038] PeriodicSite: O (O) (4.7159, -4.5425, -3.7555) [0.7916, 0.7489, 0.4568] PeriodicSite: O (O) (5.6412, -1.5231, -0.9889) [0.2084, 0.2511, 0.5432] PeriodicSite: O (O) (6.1670, -4.5519, -1.1455) [0.2415, 0.7505, 0.5962] PeriodicSite: O (O) (6.8801, -5.7988, -3.7318) [0.7866, 0.9560, 0.6658] PeriodicSite: O (O) (6.9004, -3.3280, -3.7181) [0.7837, 0.5487, 0.6656] PeriodicSite: O (O) (8.6620, -2.7376, -1.3457) [0.2837, 0.4513, 0.8344] PeriodicSite: O (O) (8.6823, -0.2668, -1.3597) [0.2866, 0.0440, 0.8342] PeriodicSite: O (O) (9.3954, -1.5138, -3.5181) [0.7415, 0.2496, 0.9038] PeriodicSite: O (O) (9.9213, -4.5424, -3.3610) [0.7084, 0.7489, 0.9568], 'NaFePO4': Structure Summary Lattice     abc : 4.9955 6.28746 10.440590000000002  angles : 90.0 89.97269 90.0  volume : 327.9285211911844       A : 0.0 0.0 -4.9955       B : 3.849958881883509e-16 -6.28746 -3.849958881883509e-16       C : -10.440588813976833 0.0 -0.004976500966151329     pbc : True True True PeriodicSite: Na (Na) (-10.4402, -6.2870, -5.0004) [1.0000, 0.9999, 1.0000] PeriodicSite: Na (Na) (-10.4402, -3.1442, -5.0004) [1.0000, 0.5001, 1.0000] PeriodicSite: Na (Na) (-5.2197, -6.2870, -2.5005) [0.5001, 0.9999, 0.4999] PeriodicSite: Na (Na) (-5.2197, -3.1442, -2.5005) [0.5001, 0.5001, 0.4999] PeriodicSite: Fe (Fe) (-8.2056, -1.5719, -2.6193) [0.5235, 0.2500, 0.7859] PeriodicSite: Fe (Fe) (-7.4584, -4.7156, -0.1238) [0.0241, 0.7500, 0.7144] PeriodicSite: Fe (Fe) (-2.9844, -1.5719, -4.8792) [0.9764, 0.2500, 0.2859] PeriodicSite: Fe (Fe) (-2.2367, -4.7156, -2.3805) [0.4763, 0.7500, 0.2142] PeriodicSite: P (P) (-9.3366, -4.7156, -2.8377) [0.5672, 0.7500, 0.8943] PeriodicSite: P (P) (-6.3250, -1.5719, -0.3370) [0.0669, 0.2500, 0.6058] PeriodicSite: P (P) (-4.1164, -4.7156, -4.6625) [0.9329, 0.7500, 0.3943] PeriodicSite: P (P) (-1.1040, -1.5719, -2.1641) [0.4331, 0.2500, 0.1057] PeriodicSite: O (O) (-10.0753, -1.5719, -1.6636) [0.3321, 0.2500, 0.9650] PeriodicSite: O (O) (-9.2800, -4.7156, -1.2986) [0.2591, 0.7500, 0.8888] PeriodicSite: O (O) (-8.6132, -5.9528, -3.4881) [0.6974, 0.9468, 0.8250] PeriodicSite: O (O) (-8.6132, -3.4783, -3.4881) [0.6974, 0.5532, 0.8250] PeriodicSite: O (O) (-7.0467, -2.8104, -0.9879) [0.1971, 0.4470, 0.6749] PeriodicSite: O (O) (-7.0467, -0.3333, -0.9879) [0.1971, 0.0530, 0.6749] PeriodicSite: O (O) (-6.3830, -1.5719, -3.7937) [0.7588, 0.2500, 0.6114] PeriodicSite: O (O) (-5.5841, -4.7156, -4.1557) [0.8314, 0.7500, 0.5348] PeriodicSite: O (O) (-4.8549, -1.5719, -0.8420) [0.1681, 0.2500, 0.4650] PeriodicSite: O (O) (-4.0586, -4.7156, -1.2059) [0.2410, 0.7500, 0.3887] PeriodicSite: O (O) (-3.3933, -5.9537, -4.0111) [0.8026, 0.9469, 0.3250] PeriodicSite: O (O) (-3.3933, -3.4775, -4.0111) [0.8026, 0.5531, 0.3250] PeriodicSite: O (O) (-1.8263, -2.8099, -1.5129) [0.3027, 0.4469, 0.1749] PeriodicSite: O (O) (-1.8263, -0.3338, -1.5129) [0.3027, 0.0531, 0.1749] PeriodicSite: O (O) (-1.1622, -1.5719, -3.7030) [0.7412, 0.2500, 0.1113] PeriodicSite: O (O) (-0.3650, -4.7156, -3.3387) [0.6683, 0.7500, 0.0350], 'Pb2TiZrO6': Structure Summary Lattice     abc : 4.505383 5.67298 5.67298  angles : 90.0 90.0 90.0  volume : 144.99539884709878       A : 0.0 0.0 4.505383       B : 5.67298 0.0 0.0       C : 0.0 5.67298 0.0     pbc : True True True PeriodicSite: Zr (Zr) (2.8365, 0.0000, 2.4376) [0.5410, 0.5000, -0.0000] PeriodicSite: Ti (Ti) (0.0000, 2.8365, 2.4188) [0.5369, -0.0000, 0.5000] PeriodicSite: Pb (Pb) (0.0000, 0.0000, 4.4114) [0.9791, -0.0000, -0.0000] PeriodicSite: Pb (Pb) (2.8365, 2.8365, 4.4114) [0.9791, 0.5000, 0.5000] PeriodicSite: O (O) (1.3704, 1.4661, 2.8748) [0.6381, 0.2416, 0.2584] PeriodicSite: O (O) (1.3704, 4.2069, 2.8748) [0.6381, 0.2416, 0.7416] PeriodicSite: O (O) (4.3026, 1.4661, 2.8748) [0.6381, 0.7584, 0.2584] PeriodicSite: O (O) (4.3026, 4.2069, 2.8748) [0.6381, 0.7584, 0.7416] PeriodicSite: O (O) (0.0000, 2.8365, 0.6698) [0.1487, -0.0000, 0.5000] PeriodicSite: O (O) (2.8365, 0.0000, 0.4587) [0.1018, 0.5000, -0.0000], 'Si': Structure Summary Lattice     abc : 3.8401979337 3.840198994344244 3.8401979337177736  angles : 119.99999086398421 90.0 60.0000091373222  volume : 40.04479464425159       A : 3.8401979337 0.0 0.0       B : 1.9200989668 3.3257101909 0.0       C : 0.0 -2.2171384943 3.1355090603     pbc : True True True PeriodicSite: Si (Si) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Si (Si) (3.8402, 0.0000, 2.3516) [0.7500, 0.5000, 0.7500], 'SiO2': Structure Summary Lattice     abc : 5.0277818 5.0277817873408415 5.51891759  angles : 90.0 90.0 120.00000005747829  volume : 120.81959693044213       A : 5.0277818 6e-08 -0.0       B : -2.51389095 4.35418672 0.0       C : -0.0 0.0 5.51891759     pbc : True True True PeriodicSite: Si (Si) (1.3140, 2.2760, 5.5189) [0.5227, 0.5227, 1.0000] PeriodicSite: Si (Si) (2.3997, -0.0000, 3.6792) [0.4773, -0.0000, 0.6667] PeriodicSite: Si (Si) (3.8279, 2.0782, 1.8396) [1.0000, 0.4773, 0.3333] PeriodicSite: O (O) (0.8313, 3.6543, 4.8051) [0.5850, 0.8393, 0.8707] PeriodicSite: O (O) (-1.0664, 3.2469, 2.9655) [0.1607, 0.7457, 0.5373] PeriodicSite: O (O) (0.2352, 1.8071, 1.1259) [0.2543, 0.4150, 0.2040] PeriodicSite: O (O) (2.7491, 2.5470, 0.7137) [0.8393, 0.5850, 0.1293] PeriodicSite: O (O) (3.3452, 0.6999, 2.5533) [0.7457, 0.1607, 0.4626] PeriodicSite: O (O) (1.4474, 1.1073, 4.3929) [0.4150, 0.2543, 0.7960], 'Si_SiO2_Interface': Structure Summary Lattice     abc : 10.160210588671637 10.160210588671637 29.156770002399192  angles : 90.0 90.0 59.99999999999999  volume : 2606.6064276838156       A : 10.160210588671637 0.0 6.221334688039882e-16       B : 5.080105294335819 8.799000477589283 6.221334688039882e-16       C : 0.0 0.0 29.156770002399192     pbc : True True True PeriodicSite: Si (10.3416, 3.8758, 9.3499) [0.7976, 0.4405, 0.3207] PeriodicSite: Si (13.9703, 5.1328, 9.3499) [1.0833, 0.5833, 0.3207] PeriodicSite: Si (7.4387, 6.3898, 9.3499) [0.3690, 0.7262, 0.3207] PeriodicSite: Si (11.0674, 7.6468, 9.3499) [0.6548, 0.8690, 0.3207] PeriodicSite: Si (9.6159, 0.1048, 9.3499) [0.9405, 0.0119, 0.3207] PeriodicSite: Si (3.0843, 1.3618, 9.3499) [0.2262, 0.1548, 0.3207] PeriodicSite: Si (6.7130, 2.6188, 9.3499) [0.5119, 0.2976, 0.3207] PeriodicSite: Si (10.3416, 3.8758, 11.7016) [0.7976, 0.4405, 0.4013] PeriodicSite: Si (13.9703, 5.1328, 11.7016) [1.0833, 0.5833, 0.4013] PeriodicSite: Si (7.4387, 6.3898, 11.7016) [0.3690, 0.7262, 0.4013] PeriodicSite: Si (11.0674, 7.6468, 11.7016) [0.6548, 0.8690, 0.4013] PeriodicSite: Si (9.6159, 0.1048, 11.7016) [0.9405, 0.0119, 0.4013] PeriodicSite: Si (3.0843, 1.3618, 11.7016) [0.2262, 0.1548, 0.4013] PeriodicSite: Si (6.7130, 2.6188, 11.7016) [0.5119, 0.2976, 0.4013] PeriodicSite: Si (3.8678, 2.0998, 13.7016) [0.2614, 0.2386, 0.4699] PeriodicSite: Si (6.4078, 6.4993, 13.7016) [0.2614, 0.7386, 0.4699] PeriodicSite: Si (8.9479, 2.0998, 13.7016) [0.7614, 0.2386, 0.4699] PeriodicSite: Si (11.4879, 6.4993, 13.7016) [0.7614, 0.7386, 0.4699] PeriodicSite: Si (4.9647, 4.3995, 15.5412) [0.2386, 0.5000, 0.5330] PeriodicSite: Si (2.4247, 0.0000, 15.5412) [0.2386, 0.0000, 0.5330] PeriodicSite: Si (10.0448, 4.3995, 15.5412) [0.7386, 0.5000, 0.5330] PeriodicSite: Si (7.5048, 0.0000, 15.5412) [0.7386, 0.0000, 0.5330] PeriodicSite: Si (1.3277, 2.2997, 17.3808) [0.0000, 0.2614, 0.5961] PeriodicSite: Si (3.8678, 6.6992, 17.3808) [0.0000, 0.7614, 0.5961] PeriodicSite: Si (6.4078, 2.2997, 17.3808) [0.5000, 0.2614, 0.5961] PeriodicSite: Si (8.9479, 6.6992, 17.3808) [0.5000, 0.7614, 0.5961] PeriodicSite: O (3.3800, 0.7072, 14.4153) [0.2925, 0.0804, 0.4944] PeriodicSite: O (5.9200, 5.1067, 14.4153) [0.2925, 0.5804, 0.4944] PeriodicSite: O (8.4601, 0.7072, 14.4153) [0.7925, 0.0804, 0.4944] PeriodicSite: O (11.0001, 5.1067, 14.4153) [0.7925, 0.5804, 0.4944] PeriodicSite: O (1.4625, 1.1188, 16.2550) [0.0804, 0.1271, 0.5575] PeriodicSite: O (4.0026, 5.5183, 16.2550) [0.0804, 0.6271, 0.5575] PeriodicSite: O (6.5426, 1.1188, 16.2550) [0.5804, 0.1271, 0.5575] PeriodicSite: O (9.0827, 5.5183, 16.2550) [0.5804, 0.6271, 0.5575] PeriodicSite: O (2.7777, 2.5735, 18.0946) [0.1271, 0.2925, 0.6206] PeriodicSite: O (5.3177, 6.9730, 18.0946) [0.1271, 0.7925, 0.6206] PeriodicSite: O (7.8578, 2.5735, 18.0946) [0.6271, 0.2925, 0.6206] PeriodicSite: O (10.3978, 6.9730, 18.0946) [0.6271, 0.7925, 0.6206] PeriodicSite: O (5.3177, 1.8260, 18.5067) [0.4196, 0.2075, 0.6347] PeriodicSite: O (7.8578, 6.2255, 18.5067) [0.4196, 0.7075, 0.6347] PeriodicSite: O (10.3978, 1.8260, 18.5067) [0.9196, 0.2075, 0.6347] PeriodicSite: O (12.9379, 6.2255, 18.5067) [0.9196, 0.7075, 0.6347] PeriodicSite: O (5.9200, 3.6923, 16.6671) [0.3729, 0.4196, 0.5716] PeriodicSite: O (8.4601, 8.0918, 16.6671) [0.3729, 0.9196, 0.5716] PeriodicSite: O (11.0001, 3.6923, 16.6671) [0.8729, 0.4196, 0.5716] PeriodicSite: O (13.5402, 8.0918, 16.6671) [0.8729, 0.9196, 0.5716] PeriodicSite: O (4.0026, 3.2807, 14.8274) [0.2075, 0.3729, 0.5085] PeriodicSite: O (6.5426, 7.6802, 14.8274) [0.2075, 0.8729, 0.5085] PeriodicSite: O (9.0827, 3.2807, 14.8274) [0.7075, 0.3729, 0.5085] PeriodicSite: O (11.6227, 7.6802, 14.8274) [0.7075, 0.8729, 0.5085], 'Sn': Structure Summary Lattice     abc : 6.65061477 6.65061477 6.65061477  angles : 90.0 90.0 90.0  volume : 294.16119253915326       A : 6.65061477 0.0 0.0       B : 0.0 6.65061477 0.0       C : 0.0 0.0 6.65061477     pbc : True True True PeriodicSite: Sn (Sn) (2.4940, 5.8193, 2.4940) [0.3750, 0.8750, 0.3750] PeriodicSite: Sn (Sn) (0.8313, 0.8313, 0.8313) [0.1250, 0.1250, 0.1250] PeriodicSite: Sn (Sn) (2.4940, 2.4940, 5.8193) [0.3750, 0.3750, 0.8750] PeriodicSite: Sn (Sn) (0.8313, 4.1566, 4.1566) [0.1250, 0.6250, 0.6250] PeriodicSite: Sn (Sn) (5.8193, 5.8193, 5.8193) [0.8750, 0.8750, 0.8750] PeriodicSite: Sn (Sn) (4.1566, 0.8313, 4.1566) [0.6250, 0.1250, 0.6250] PeriodicSite: Sn (Sn) (5.8193, 2.4940, 2.4940) [0.8750, 0.3750, 0.3750] PeriodicSite: Sn (Sn) (4.1566, 4.1566, 0.8313) [0.6250, 0.6250, 0.1250], 'SrTiO3': Structure Summary Lattice     abc : 3.905 3.905 3.905  angles : 90.0 90.0 90.0  volume : 59.54744262499999       A : 3.905 0.0 2.391122875335207e-16       B : -2.391122875335207e-16 3.905 2.391122875335207e-16       C : 0.0 0.0 3.905     pbc : True True True PeriodicSite: Sr2+ (Sr2+) (1.9525, 1.9525, 1.9525) [0.5000, 0.5000, 0.5000] PeriodicSite: Ti4+ (Ti4+) (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O2- (O2-) (0.0000, 0.0000, 1.9525) [0.0000, 0.0000, 0.5000] PeriodicSite: O2- (O2-) (-0.0000, 1.9525, 0.0000) [0.0000, 0.5000, 0.0000] PeriodicSite: O2- (O2-) (1.9525, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000], 'TiO2': <pymatgen.alchemy.materials.TransformedStructure object>, 'TlBiSe2': Structure Summary Lattice     abc : 4.372201544153475 61.149528191254596 59.08304095958131  angles : 3.6737691014605547 58.80413768014368 59.97014152897428  volume : 825.8885392060803       A : 3.74140218 -0.00027862 2.26231209       B : -1.13595131 3.78041753 61.02198666       C : 0.036913 0.04093202 59.08301525     pbc : True True True PeriodicSite: Tl (Tl) (2.5148, 3.6745, 63.4338) [0.9669, 0.9717, 0.0330] PeriodicSite: Tl (Tl) (3.6037, 0.2035, 6.7146) [0.9793, 0.0537, 0.0207] PeriodicSite: Tl (Tl) (3.5726, 0.5326, 10.9899) [0.9977, 0.1409, 0.0022] PeriodicSite: Tl (Tl) (-0.2434, 0.8101, 13.0761) [0.0000, 0.2143, -0.0000] PeriodicSite: Tl (Tl) (-0.2812, 1.1282, 76.5077) [0.0023, 0.2876, 0.9978] PeriodicSite: Tl (Tl) (-0.3122, 1.4572, 80.7830) [0.0207, 0.3749, 0.9793] PeriodicSite: Tl (Tl) (-0.3594, 1.7667, 85.0859) [0.0331, 0.4569, 0.9670] PeriodicSite: Bi (Bi) (-0.4251, 2.0554, 89.4184) [0.0388, 0.5333, 0.9611] PeriodicSite: Bi (Bi) (-0.5892, 2.2281, 93.9147) [0.0084, 0.5786, 0.9916] PeriodicSite: Bi (Bi) (-0.6750, 2.4926, 98.2811) [0.0067, 0.6486, 0.9933] PeriodicSite: Bi (Bi) (-0.8113, 2.7004, 43.5869) [0.0000, 0.7143, -0.0000] PeriodicSite: Bi (Bi) (2.8309, 2.9491, 50.2379) [0.9934, 0.7801, 0.0066] PeriodicSite: Bi (Bi) (2.7442, 3.2126, 54.6058) [0.9914, 0.8498, 0.0086] PeriodicSite: Bi (Bi) (2.5805, 3.3856, 59.1013) [0.9611, 0.8952, 0.0389] PeriodicSite: Se (Se) (1.7377, 0.2085, 35.1484) [0.4743, 0.0495, 0.5256] PeriodicSite: Se (Se) (1.6987, 0.5271, 39.4370) [0.4897, 0.1339, 0.5104] PeriodicSite: Se (Se) (1.6462, 0.8311, 43.7478) [0.5002, 0.2145, 0.4998] PeriodicSite: Se (Se) (1.5935, 1.1347, 48.0594) [0.5106, 0.2949, 0.4893] PeriodicSite: Se (Se) (1.5531, 1.4514, 52.3505) [0.5255, 0.3788, 0.4747] PeriodicSite: Se (Se) (1.4871, 1.7413, 56.6824) [0.5312, 0.4556, 0.4685] PeriodicSite: Se (Se) (1.4204, 2.0277, 61.0185) [0.5364, 0.5314, 0.4634] PeriodicSite: Se (Se) (1.2436, 2.1850, 65.5372) [0.5013, 0.5726, 0.4986] PeriodicSite: Se (Se) (1.1826, 2.4786, 69.8633) [0.5087, 0.6503, 0.4913] PeriodicSite: Se (Se) (1.0777, 2.7207, 74.2599) [0.5000, 0.7143, 0.5000] PeriodicSite: Se (Se) (0.9728, 2.9625, 78.6564) [0.4913, 0.7782, 0.5088] PeriodicSite: Se (Se) (0.9121, 3.2562, 82.9823) [0.4987, 0.8560, 0.5014] PeriodicSite: Se (Se) (0.7353, 3.4138, 87.5010) [0.4636, 0.8973, 0.5365] PeriodicSite: Se (Se) (0.6680, 3.6996, 91.8379) [0.4687, 0.9729, 0.5316], 'VO2': <pymatgen.alchemy.materials.TransformedStructure object>}[source]
 
                                          
 
 
                                          
 
                                          
-static assert_all_close(actual, desired, decimal=7, err_msg='', verbose=True)[source]
                                          
+static assert_all_close(actual, desired, decimal=7, err_msg='', verbose=True)[source]
 
                                          Tests if two arrays are almost equal up to some relative or absolute tolerance.
                                          
 
                                          
 
 
                                          
 
                                          
-assert_msonable(obj, test_is_subclass=True)[source]
                                          
+assert_msonable(obj, test_is_subclass=True)[source]
 
                                          Test if obj is MSONable and verify the contract is fulfilled.
                                          
 
                                          By default, the method tests whether obj is an instance of MSONable.
 This check can be deactivated by setting test_is_subclass=False.
                                          
@@ -2131,18 +2131,18 @@ 
                                          Submodules
 
                                          
-static assert_str_content_equal(actual, expected)[source]
                                          
+static assert_str_content_equal(actual, expected)[source]
 
                                          Tests if two strings are equal, ignoring things like trailing spaces, etc.
                                          
 
                                          
 
 
                                          
 
                                          
-fn = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/structures/SrTiO3.json')[source]
                                          
+fn = PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/structures/SrTiO3.json')[source]
 
                                          
 
 
                                          
 
                                          
-classmethod get_structure(name: str) → Structure[source]
                                          
+classmethod get_structure(name: str) → Structure[source]
 
                                          Get a structure from the template directories.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -2156,7 +2156,7 @@ 
                                          Submodules
 
                                          
-serialize_with_pickle(objects, protocols=None, test_eq=True)[source]
                                          
+serialize_with_pickle(objects, protocols=None, test_eq=True)[source]
 
                                          Test whether the object(s) can be serialized and deserialized with
 pickle. This method tries to serialize the objects with pickle and the
 protocols specified in input. Then it deserializes the pickle format
@@ -2181,7 +2181,7 @@ 
                                          Submodules
 
                                          
-warnings = <module 'warnings' from '/Users/shyue/miniconda3/envs/mavrl/lib/python3.9/warnings.py'>[source]
                                          
+warnings = <module 'warnings' from '/Users/shyue/miniconda3/envs/mavrl/lib/python3.9/warnings.py'>[source]
 
                                          
 
 
                                          
diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html
index 0b06a92a15a..a9ba6345b06 100644
--- a/docs/pymatgen.vis.html
+++ b/docs/pymatgen.vis.html
@@ -4,7 +4,7 @@
   
 
   
-  pymatgen.vis package — pymatgen 2023.7.14 documentation
+  pymatgen.vis package — pymatgen 2023.7.17 documentation
       
       
       
@@ -38,7 +38,7 @@
              pymatgen
           
               
                                          
-                2023.7.14
+                2023.7.17
               
                                          
 
                                          
   
@@ -127,7 +127,7 @@ 
                                          Submodules
 
                                          
-class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]
                                          
+class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]
 
                                          Bases: object
                                          
 
                                          Class for plotting Spectrum objects and subclasses. Note that the interface
 is extremely flexible given that there are many different ways in which
@@ -164,7 +164,7 @@ 
                                          Submodules
 
                                          
-add_spectra(spectra_dict, key_sort_func=None)[source]
                                          
+add_spectra(spectra_dict, key_sort_func=None)[source]
 
                                          Add a dictionary of doses, with an optional sorting function for the
 keys.
                                          
 
                                          
@@ -179,7 +179,7 @@ 
                                          Submodules
 
                                          
-add_spectrum(label, spectrum, color=None)[source]
                                          
+add_spectrum(label, spectrum, color=None)[source]
 
                                          Adds a Spectrum for plotting.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -196,7 +196,7 @@ 
                                          Submodules
 
                                          
-get_plot(xlim=None, ylim=None)[source]
                                          
+get_plot(xlim=None, ylim=None)[source]
 
                                          Get a matplotlib plot showing the DOS.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -211,7 +211,7 @@ 
                                          Submodules
 
                                          
-save_plot(filename, img_format='eps', **kwargs)[source]
                                          
+save_plot(filename, img_format='eps', **kwargs)[source]
 
                                          Save matplotlib plot to a file.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -225,7 +225,7 @@ 
                                          Submodules
 
                                          
-show(**kwargs)[source]
                                          
+show(**kwargs)[source]
 
                                          Show the plot using matplotlib.
                                          
 
                                          
 
@@ -237,7 +237,7 @@ 
                                          Submodules
 
                                          
-quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]
                                          
+quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]
 
                                          A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -264,19 +264,19 @@ 
                                          Submodules
 
                                          
-class MultiStructuresInteractorStyle(parent)[source]
                                          
+class MultiStructuresInteractorStyle(parent)[source]
 
                                          Bases: StructureInteractorStyle
                                          
 
                                          Interactor for MultiStructureVis.
                                          
 
                                          
 
                                          
-keyPressEvent(obj, event)[source]
                                          
+keyPressEvent(obj, event)[source]
 
                                          
 
 
                                          
 
 
                                          
 
                                          
-class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]
                                          
+class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]
 
                                          Bases: StructureVis
                                          
 
                                          Visualization for multiple structures.
                                          
 
                                          
@@ -306,24 +306,24 @@ 
                                          Submodules
 
                                          
-DEFAULT_ANIMATED_MOVIE_OPTIONS = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]
                                          
+DEFAULT_ANIMATED_MOVIE_OPTIONS = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]
 
                                          
 
 
                                          
 
                                          
-apply_tags()[source]
                                          
+apply_tags()[source]
 
                                          Apply tags.
                                          
 
                                          
 
 
                                          
 
                                          
-display_help()[source]
                                          
+display_help()[source]
 
                                          Display the help for various keyboard shortcuts.
                                          
 
                                          
 
 
                                          
 
                                          
-display_info(info)[source]
                                          
+display_info(info)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          info (str) – Information.
                                          
@@ -333,7 +333,7 @@ 
                                          Submodules
 
                                          
-display_warning(warning)[source]
                                          
+display_warning(warning)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          warning (str) – Warning.
                                          
@@ -343,19 +343,19 @@ 
                                          Submodules
 
                                          
-erase_info()[source]
                                          
+erase_info()[source]
 
                                          Erase all info.
                                          
 
                                          
 
 
                                          
 
                                          
-erase_warning()[source]
                                          
+erase_warning()[source]
 
                                          Remove warnings.
                                          
 
                                          
 
 
                                          
 
                                          
-set_animated_movie_options(animated_movie_options=None)[source]
                                          
+set_animated_movie_options(animated_movie_options=None)[source]
 
                                          
 
                                          Parameters:
                                          
 
                                          () (animated_movie_options) – 
                                          
@@ -365,7 +365,7 @@ 
                                          Submodules
 
                                          
-set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]
                                          
+set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]
 
                                          Add a structure to the visualizer.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -381,7 +381,7 @@ 
                                          Submodules
 
                                          
-set_structures(structures: Sequence[Structure], tags=None)[source]
                                          
+set_structures(structures: Sequence[Structure], tags=None)[source]
 
                                          Add list of structures to the visualizer.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -397,34 +397,34 @@ 
                                          Submodules
 
                                          
-class StructureInteractorStyle(parent)[source]
                                          
+class StructureInteractorStyle(parent)[source]
 
                                          Bases: object
                                          
 
                                          A custom interactor style for visualizing structures.
                                          
 
                                          
 
                                          
-keyPressEvent(obj, event)[source]
                                          
+keyPressEvent(obj, event)[source]
 
                                          
 
 
                                          
 
                                          
-leftButtonPressEvent(obj, event)[source]
                                          
+leftButtonPressEvent(obj, event)[source]
 
                                          
 
 
                                          
 
                                          
-leftButtonReleaseEvent(obj, event)[source]
                                          
+leftButtonReleaseEvent(obj, event)[source]
 
                                          
 
 
                                          
 
                                          
-mouseMoveEvent(obj, event)[source]
                                          
+mouseMoveEvent(obj, event)[source]
 
                                          
 
 
                                          
 
 
                                          
 
                                          
-class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]
                                          
+class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]
 
                                          Bases: object
                                          
 
                                          Provides Structure object visualization using VTK.
                                          
 
                                          Constructs a Structure Visualization.
                                          
@@ -470,7 +470,7 @@ 
                                          Submodules
 
                                          
-add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]
                                          
+add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]
 
                                          Adds bonds for a site.
                                          
 
                                          
 
                                          Parameters:
                                          
@@ -487,7 +487,7 @@ 
                                          Submodules
 
                                          
-add_edges(edges, type='line', linewidth=2, color=(0.0, 0.0, 0.0))[source]
                                          
+add_edges(edges, type='line', linewidth=2, color=(0.0, 0.0, 0.0))[source]
 
                                          
 
                                          Parameters:
                                          
 
                                            
@@ -502,7 +502,7 @@ 
                                            Submodules
 
                                            
-add_faces(faces, color, opacity=0.35)[source]
                                            
+add_faces(faces, color, opacity=0.35)[source]
 
                                            Adding face of polygon.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -517,7 +517,7 @@ 
                                            Submodules
 
                                            
-add_line(start, end, color=(0.5, 0.5, 0.5), width=1)[source]
                                            
+add_line(start, end, color=(0.5, 0.5, 0.5), width=1)[source]
 
                                            Adds a line.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -533,7 +533,7 @@ 
                                            Submodules
 
                                            
-add_partial_sphere(coords, radius, color, start=0, end=360, opacity=1.0)[source]
                                            
+add_partial_sphere(coords, radius, color, start=0, end=360, opacity=1.0)[source]
 
                                            Adding a partial sphere (to display partial occupancies.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -551,19 +551,19 @@ 
                                            Submodules
 
                                            
-add_picker()[source]
                                            
+add_picker()[source]
 
                                            Create a cell picker.
                                            
 
                                            
 
 
                                            
 
                                            
-add_picker_fixed()[source]
                                            
+add_picker_fixed()[source]
 
                                            Create a cell picker.Returns:
                                            
 
                                            
 
 
                                            
 
                                            
-add_polyhedron(neighbors, center, color, opacity=1.0, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
                                            
+add_polyhedron(neighbors, center, color, opacity=1.0, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
 
                                            Adds a polyhedron.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -582,7 +582,7 @@ 
                                            Submodules
 
                                            
-add_site(site)[source]
                                            
+add_site(site)[source]
 
                                            Add a site to the render window. The site is displayed as a sphere, the
 color of which is determined based on the element. Partially occupied
 sites are displayed as a single element color, though the site info
@@ -596,7 +596,7 @@ 
                                            Submodules
 
                                            
-add_text(coords, text, color=(0, 0, 0))[source]
                                            
+add_text(coords, text, color=(0, 0, 0))[source]
 
                                            Add text at a coordinate.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -611,7 +611,7 @@ 
                                            Submodules
 
                                            
-add_triangle(neighbors, color, center=None, opacity=0.4, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
                                            
+add_triangle(neighbors, color, center=None, opacity=0.4, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]
 
                                            Adds a triangular surface between three atoms.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -630,19 +630,19 @@ 
                                            Submodules
 
                                            
-display_help()[source]
                                            
+display_help()[source]
 
                                            Display the help for various keyboard shortcuts.
                                            
 
                                            
 
 
                                            
 
                                            
-orthongonalize_structure()[source]
                                            
+orthongonalize_structure()[source]
 
                                            Orthogonalize the structure.
                                            
 
                                            
 
 
                                            
 
                                            
-redraw(reset_camera=False)[source]
                                            
+redraw(reset_camera=False)[source]
 
                                            Redraw the render window.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -654,7 +654,7 @@ 
                                            Submodules
 
                                            
-rotate_view(axis_ind=0, angle=0)[source]
                                            
+rotate_view(axis_ind=0, angle=0)[source]
 
                                            Rotate the camera view.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -668,7 +668,7 @@ 
                                            Submodules
 
                                            
-set_structure(structure: Structure, reset_camera=True, to_unit_cell=True)[source]
                                            
+set_structure(structure: Structure, reset_camera=True, to_unit_cell=True)[source]
 
                                            Add a structure to the visualizer.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -684,13 +684,13 @@ 
                                            Submodules
 
                                            
-show()[source]
                                            
+show()[source]
 
                                            Display the visualizer.
                                            
 
                                            
 
 
                                            
 
                                            
-write_image(filename='image.png', magnification=1, image_format='png')[source]
                                            
+write_image(filename='image.png', magnification=1, image_format='png')[source]
 
                                            Save render window to an image.
                                            
 
                                            
 
                                            Parameters:
                                            
@@ -705,7 +705,7 @@ 
                                            Submodules
 
                                            
-zoom(factor)[source]
                                            
+zoom(factor)[source]
 
                                            Zoom the camera view by a factor.
                                            
 
                                            
 
@@ -713,7 +713,7 @@ 
                                            Submodules
 
                                            
-make_movie(structures, output_filename='movie.mp4', zoom=1.0, fps=20, bitrate='10000k', quality=1, **kwargs)[source]
                                            
+make_movie(structures, output_filename='movie.mp4', zoom=1.0, fps=20, bitrate='10000k', quality=1, **kwargs)[source]
 
                                            Generate a movie from a sequence of structures using vtk and ffmpeg.
                                            
 
                                            
 
                                            Parameters:
                                            
diff --git a/docs/references.html b/docs/references.html
index 812b83d03f1..16eeab1a2f9 100644
--- a/docs/references.html
+++ b/docs/references.html
@@ -4,7 +4,7 @@
   
 
   
-  References — pymatgen 2023.7.14 documentation
+  References — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                            
-                2023.7.14
+                2023.7.17
               
                                            
 
                                            
   
diff --git a/docs/search.html b/docs/search.html
index 90e818ea7e0..b9c82c2acdb 100644
--- a/docs/search.html
+++ b/docs/search.html
@@ -3,7 +3,7 @@
 
   
   
-  Search — pymatgen 2023.7.14 documentation
+  Search — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                            
-                2023.7.14
+                2023.7.17
               
                                            
 
                                            
   
diff --git a/docs/searchindex.js b/docs/searchindex.js
index 0762016484a..f103aaca010 100644
--- a/docs/searchindex.js
+++ b/docs/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"docnames": ["addons", "change_log", "compatibility", "contributing", "index", "installation", "introduction", "latest_changes", "modules", "pymatgen", "pymatgen.alchemy", "pymatgen.analysis", "pymatgen.analysis.chemenv", "pymatgen.analysis.chemenv.connectivity", "pymatgen.analysis.chemenv.coordination_environments", "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files", "pymatgen.analysis.chemenv.utils", "pymatgen.analysis.diffraction", "pymatgen.analysis.elasticity", "pymatgen.analysis.ferroelectricity", "pymatgen.analysis.gb", "pymatgen.analysis.interfaces", "pymatgen.analysis.magnetism", "pymatgen.analysis.solar", "pymatgen.analysis.structure_prediction", "pymatgen.analysis.topological", "pymatgen.analysis.xas", "pymatgen.apps", "pymatgen.apps.battery", "pymatgen.apps.borg", "pymatgen.cli", "pymatgen.command_line", "pymatgen.core", "pymatgen.electronic_structure", "pymatgen.entries", "pymatgen.ext", "pymatgen.io", 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"pymatgen.analysis.interfaces.rst", "pymatgen.analysis.magnetism.rst", "pymatgen.analysis.solar.rst", "pymatgen.analysis.structure_prediction.rst", "pymatgen.analysis.topological.rst", "pymatgen.analysis.xas.rst", "pymatgen.apps.rst", "pymatgen.apps.battery.rst", "pymatgen.apps.borg.rst", "pymatgen.cli.rst", "pymatgen.command_line.rst", "pymatgen.core.rst", "pymatgen.electronic_structure.rst", "pymatgen.entries.rst", "pymatgen.ext.rst", "pymatgen.io.rst", "pymatgen.io.abinit.rst", "pymatgen.io.cp2k.rst", "pymatgen.io.exciting.rst", "pymatgen.io.feff.rst", "pymatgen.io.lammps.rst", "pymatgen.io.lobster.rst", "pymatgen.io.qchem.rst", "pymatgen.io.vasp.rst", "pymatgen.io.xtb.rst", "pymatgen.optimization.rst", "pymatgen.phonon.rst", "pymatgen.symmetry.rst", "pymatgen.transformations.rst", "pymatgen.util.rst", "pymatgen.vis.rst", "references.rst", "team.rst", "usage.rst"], "titles": ["Pymatgen Add-ons and External Tools", "Change log", "Compatibility", "Contributing", "Introduction", 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(class in pymatgen.analysis.thermochemistry)": [[11, "pymatgen.analysis.thermochemistry.ThermoData"]], "transformedpdentry (class in pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry"]], "transformedpdentryerror": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntryError"]], "v_xx (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.V_xx"]], "v_yy (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.V_yy"]], "v_zz (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.V_zz"]], "valenceionicradiusevaluator (class in pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator"]], "vinet (class in pymatgen.analysis.eos)": [[11, "pymatgen.analysis.eos.Vinet"]], "voronoianalyzer (class in pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiAnalyzer"]], "voronoiconnectivity (class in pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity"]], "voronoinn (class in pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.VoronoiNN"]], "workfunctionanalyzer (class in pymatgen.analysis.surface_analysis)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer"]], "wulfffacet (class in pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.WulffFacet"]], "wulffshape (class in pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.WulffShape"]], "xlabel (excitationspectrum attribute)": [[11, "pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL"]], "xlabel (xps attribute)": [[11, "pymatgen.analysis.xps.XPS.XLABEL"]], "xps (class in pymatgen.analysis.xps)": [[11, "pymatgen.analysis.xps.XPS"]], "ylabel (excitationspectrum attribute)": [[11, "pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL"]], "ylabel (xps attribute)": [[11, "pymatgen.analysis.xps.XPS.YLABEL"]], "add_adsorbate() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate"]], "add_edge() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.add_edge"]], "add_edge() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.add_edge"]], "add_m_list() (ewaldminimizer method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.add_m_list"]], "add_oxidation_state_by_site_fraction() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction"]], "adsorb_both_surfaces() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces"]], "adsorbates (slabentry attribute)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.adsorbates"]], "all_comp (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp"]], "all_entries (computedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries"]], "all_entries (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries"]], "all_entries (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries"]], "all_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries"]], "all_entries_hulldata (phasediagram property)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata"]], "all_nninfo (crystalnn.nndata attribute)": [[11, "pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo"]], "all_slab_entries (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries"]], "along_c (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c"]], "alpha (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.alpha"]], "alter_edge() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.alter_edge"]], "alter_edge() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.alter_edge"]], "amount_tol (compoundphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol"]], "amount_tol (transformedpdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol"]], "analyze() (voronoianalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze"]], "analyze_structures() (voronoianalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures"]], "anisotropy (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.anisotropy"]], "are_equal() (abstractcomparator method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.are_equal"]], "are_equal() (elementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.ElementComparator.are_equal"]], "are_equal() (frameworkcomparator method)": [[11, "pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal"]], "are_equal() (moleculestructurecomparator method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal"]], "are_equal() (occupancycomparator method)": [[11, "pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal"]], "are_equal() (orderdisorderelementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal"]], "are_equal() (speciescomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal"]], "are_equal() (spincomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpinComparator.are_equal"]], "area_frac_vs_chempot_plot() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot"]], "area_fraction_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.area_fraction_dict"]], "as_dict() (abstractcomparator method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.as_dict"]], "as_dict() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict"]], "as_dict() (compoundphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict"]], "as_dict() (computedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict"]], "as_dict() (ewaldelectrostaticmodel method)": [[11, "pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict"]], "as_dict() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.as_dict"]], "as_dict() (grandpotpdentry method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict"]], "as_dict() (grandpotentialphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict"]], "as_dict() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict"]], "as_dict() (ionentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict"]], "as_dict() (isingmodel method)": [[11, "pymatgen.analysis.energy_models.IsingModel.as_dict"]], "as_dict() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict"]], "as_dict() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.as_dict"]], "as_dict() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict"]], "as_dict() (moleculestructurecomparator method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict"]], "as_dict() (multientry method)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict"]], "as_dict() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.as_dict"]], "as_dict() (nsitesmodel method)": [[11, "pymatgen.analysis.energy_models.NsitesModel.as_dict"]], "as_dict() (pdentry method)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.as_dict"]], "as_dict() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict"]], "as_dict() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict"]], "as_dict() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict"]], "as_dict() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict"]], "as_dict() (reaction method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.as_dict"]], "as_dict() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.as_dict"]], "as_dict() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.as_dict"]], "as_dict() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.as_dict"]], "as_dict() (symmetrymodel method)": [[11, "pymatgen.analysis.energy_models.SymmetryModel.as_dict"]], "as_dict() (thermodata method)": [[11, "pymatgen.analysis.thermochemistry.ThermoData.as_dict"]], "as_dict() (transformedpdentry method)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict"]], "as_entry() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry"]], "assign_selective_dynamics() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics"]], "assign_site_properties() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties"]], "asymmetry (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry"]], "attribute (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.attribute"]], "ave_bulk_p (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p"]], "ave_locpot (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot"]], "average_coordination_number() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.average_coordination_number"]], "axis_off (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.axis_off"]], "b0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b0"]], "b0_gpa (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b0_GPa"]], "b1 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b1"]], "best_case() (ewaldminimizer method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.best_case"]], "best_m_list (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.best_m_list"]], "border_hyperplanes (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes"]], "break_edge() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.break_edge"]], "break_edge() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.break_edge"]], "build_new_entry() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry"]], "build_unique_fragments() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments"]], "bulk_gform() (nanoscalestability static method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform"]], "calculate_bv_sum() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.calculate_bv_sum"]], "calculate_bv_sum_unordered() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.calculate_bv_sum_unordered"]], "calculate_dimensionality_of_site() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.calculate_dimensionality_of_site"]], "calculate_energy() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy"]], "calculated_reaction_energy (computedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy"]], "calculated_reaction_energy_uncertainty (computedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty"]], "categorize_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups"]], "chemical_energy (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy"]], "chemical_system (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system"]], "chempot_plot_addons() (surfaceenergyplotter static method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons"]], "chempot_vs_gamma() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma"]], "chempot_vs_gamma_plot_one() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one"]], "cleaned_up_slab (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab"]], "cn_nninfo (crystalnn.nndata attribute)": [[11, "pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo"]], "cn_weights (crystalnn.nndata attribute)": [[11, "pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights"]], "coeffs (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs"]], "color_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.color_area"]], "color_dict (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict"]], "color_palette_dict() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict"]], "color_set (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.color_set"]], "combine_neb_plots() (in module pymatgen.analysis.transition_state)": [[11, "pymatgen.analysis.transition_state.combine_neb_plots"]], "composition (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition"]], "composition (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.composition"]], "composition (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition"]], "composition (transformedpdentry property)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.composition"]], "compute_average_oxidation_state() (in module pymatgen.analysis.ewald)": [[11, "pymatgen.analysis.ewald.compute_average_oxidation_state"]], "compute_partial_energy() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy"]], "compute_sub_structure() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure"]], "compute_trigonometric_terms() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms"]], "conc_term (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term"]], "connectivity_array (voronoiconnectivity property)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array"]], "contains_peroxide() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.contains_peroxide"]], "copy() (reaction method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.copy"]], "coupling_constant() (electricfieldgradient method)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant"]], "create_slab_label (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label"]], "debug (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.debug"]], "debye_integral() (quasiharmonicdebyeapprox static method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.debye_integral"]], "debye_temperature() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.debye_temperature"]], "delta_sigma_iso (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso"]], "diff() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.diff"]], "diff() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.diff"]], "dim (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.dim"]], "dist (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.dist"]], "domain_vertices() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices"]], "domains (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains"]], "draw_graph_to_file() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file"]], "draw_graph_to_file() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file"]], "dual_cv_simp (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.dual_cv_simp"]], "e0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.e0"]], "e_surf_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.e_surf_list"]], "edge_weight_name (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name"]], "edge_weight_name (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.edge_weight_name"]], "edge_weight_unit (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit"]], "edge_weight_unit (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.edge_weight_unit"]], "efermi (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi"]], "effective_radius (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.effective_radius"]], "el_refs (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs"]], "el_refs (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs"]], "el_refs (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs"]], "elements (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.elements"]], "elements (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements"]], "elements (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.elements"]], "energy (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy"]], "energy (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.energy"]], "energy (pdentry property)": [[11, "id0"]], "energy (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy"]], "energy_at_conditions() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions"]], "energy_per_atom (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom"]], "ensemble_center() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center"]], "entry_dict (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict"]], "entry_dict_from_list() (in module pymatgen.analysis.surface_analysis)": [[11, "pymatgen.analysis.surface_analysis.entry_dict_from_list"]], "eta (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta"]], "eta (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.eta"]], "extend_structure_molecules (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules"]], "extend_structure_molecules (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules"]], "extend_structure_molecules (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules"]], "extend_structure_molecules (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.extend_structure_molecules"]], "extend_structure_molecules (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.extend_structure_molecules"]], "extend_structure_molecules (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules"]], "extend_structure_molecules (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules"]], "extend_structure_molecules (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules"]], "extend_structure_molecules (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules"]], "facets (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.facets"]], "facets (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.facets"]], "filter_fragment_entries() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries"]], "find_adsorption_sites() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites"]], "find_clusters() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.find_clusters"]], "find_connected_atoms() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.find_connected_atoms"]], "find_rings() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.find_rings"]], "find_stable_entry() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry"]], "find_surface_sites_by_height() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height"]], "fit() (bruteforceordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit"]], "fit() (deltafactor method)": [[11, "pymatgen.analysis.eos.DeltaFactor.fit"]], "fit() (eos method)": [[11, "pymatgen.analysis.eos.EOS.fit"]], "fit() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.fit"]], "fit() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit"]], "fit() (hungarianordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit"]], "fit() (kabschmatcher method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.fit"]], "fit() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit"]], "fit() (numericaleos method)": [[11, "pymatgen.analysis.eos.NumericalEOS.fit"]], "fit() (polynomialeos method)": [[11, "pymatgen.analysis.eos.PolynomialEOS.fit"]], "fit() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.fit"]], "fit_anonymous() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous"]], "forces (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.forces"]], "formation_energy_tol (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol"]], "fragment_and_process() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process"]], "from_bulk_and_miller() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller"]], "from_computed_structure_entry() (slabentry static method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry"]], "from_dict() (abstractcomparator class method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.from_dict"]], "from_dict() (abstractmolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict"]], "from_dict() (balancedreaction class method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict"]], "from_dict() (compoundphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict"]], "from_dict() (computedreaction class method)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict"]], "from_dict() (energymodel class method)": [[11, "pymatgen.analysis.energy_models.EnergyModel.from_dict"]], "from_dict() (ewaldsummation class method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.from_dict"]], "from_dict() (grandpotpdentry class method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict"]], "from_dict() (grandpotentialphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict"]], "from_dict() (inchimolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict"]], "from_dict() (ionentry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict"]], "from_dict() (isomorphismmolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict"]], "from_dict() (moleculegraph class method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.from_dict"]], "from_dict() (moleculematcher class method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict"]], "from_dict() (moleculestructurecomparator class method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict"]], "from_dict() (multientry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict"]], "from_dict() (pdentry class method)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.from_dict"]], "from_dict() (patchedphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict"]], "from_dict() (phasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict"]], "from_dict() (pourbaixdiagram class method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict"]], "from_dict() (pourbaixentry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict"]], "from_dict() (reaction class method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.from_dict"]], "from_dict() (slabentry class method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.from_dict"]], "from_dict() (structuregraph class method)": [[11, "pymatgen.analysis.graphs.StructureGraph.from_dict"]], "from_dict() (structurematcher class method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.from_dict"]], "from_dict() (thermodata class method)": [[11, "pymatgen.analysis.thermochemistry.ThermoData.from_dict"]], "from_dict() (transformedpdentry class method)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict"]], "from_dir() (nebanalysis class method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.from_dir"]], "from_dos() (xps class method)": [[11, "pymatgen.analysis.xps.XPS.from_dos"]], "from_files() (workfunctionanalyzer static method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files"]], "from_maryland_notation() (chemicalshielding class method)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation"]], "from_outcars() (nebanalysis class method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.from_outcars"]], "from_preset() (cutoffdictnn static method)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.from_preset"]], "from_string() (balancedreaction static method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.from_string"]], "from_vasp_voigt() (piezotensor class method)": [[11, "pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt"]], "func() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.func"]], "gaussian_smear() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.gaussian_smear"]], "generate_adsorption_structures() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures"]], "generate_entry_label() (in module pymatgen.analysis.pourbaix_diagram)": [[11, "pymatgen.analysis.pourbaix_diagram.generate_entry_label"]], "generate_substitution_structures() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures"]], "get_13_bonds() (moleculestructurecomparator static method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds"]], "get_2d_orthonormal_vector() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector"]], "get_bec_operations() (borneffectivecharge method)": [[11, "pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations"]], "get_fcm_operations() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations"]], "get_ist_operations() (internalstraintensor method)": [[11, "pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations"]], "get_all_anonymous_mappings() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings"]], "get_all_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots"]], "get_all_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots"]], "get_all_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups"]], "get_all_nn_info() (isayevnn method)": [[11, "pymatgen.analysis.local_env.IsayevNN.get_all_nn_info"]], "get_all_nn_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info"]], "get_all_nn_info() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info"]], "get_all_voronoi_polyhedra() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra"]], "get_asum_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM"]], "get_basic_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups"]], "get_best_electronegativity_anonymous_mapping() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping"]], "get_bonded_structure() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure"]], "get_bonded_structure() (critic2nn method)": [[11, "pymatgen.analysis.local_env.Critic2NN.get_bonded_structure"]], "get_bonded_structure() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure"]], "get_bonded_structure() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure"]], "get_centroid_2d() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.get_centroid_2d"]], "get_chempot_correction() (interfacialreactivity class method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction"]], "get_chempot_range_map() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map"]], "get_chempot_range_map() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map"]], "get_chempot_range_map_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot"]], "get_chempot_range_stability_phase() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase"]], "get_chempot_range_stability_phase() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase"]], "get_cn() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_cn"]], "get_cn() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_cn"]], "get_cn_dict() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_cn_dict"]], "get_cn_dict() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_cn_dict"]], "get_coeff() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff"]], "get_composition_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots"]], "get_composition_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots"]], "get_compound_pd() (reactiondiagram method)": [[11, "pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd"]], "get_connected_sites() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites"]], "get_connected_sites() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_connected_sites"]], "get_connections() (voronoiconnectivity method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections"]], "get_contour_pd_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot"]], "get_coordination_of_site() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site"]], "get_coordination_of_site() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site"]], "get_cost_per_kg() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg"]], "get_cost_per_mol() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol"]], "get_critical_compositions() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions"]], "get_critical_compositions() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions"]], "get_critical_original_kink_ratio() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio"]], "get_dataframe() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe"]], "get_decomp_and_e_above_hull() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull"]], "get_decomp_and_e_above_hull() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull"]], "get_decomp_and_hull_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom"]], "get_decomp_and_phase_separation_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy"]], "get_decomposition() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition"]], "get_decomposition() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition"]], "get_decomposition_energy() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy"]], "get_dimensionality_cheon() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_cheon"]], "get_dimensionality_gorai() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_gorai"]], "get_dimensionality_larsen() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_larsen"]], "get_disconnected_fragments() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments"]], "get_e_above_hull() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull"]], "get_el_amount() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount"]], "get_element_fraction() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction"]], "get_element_profile() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile"]], "get_element_profile() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile"]], "get_energy() (energymodel method)": [[11, "pymatgen.analysis.energy_models.EnergyModel.get_energy"]], "get_energy() (ewaldelectrostaticmodel method)": [[11, "pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy"]], "get_energy() (isingmodel method)": [[11, "pymatgen.analysis.energy_models.IsingModel.get_energy"]], "get_energy() (nsitesmodel method)": [[11, "pymatgen.analysis.energy_models.NsitesModel.get_energy"]], "get_energy() (symmetrymodel method)": [[11, "pymatgen.analysis.energy_models.SymmetryModel.get_energy"]], "get_entries() (costdb method)": [[11, "pymatgen.analysis.cost.CostDB.get_entries"]], "get_entries() (costdbcsv method)": [[11, "pymatgen.analysis.cost.CostDBCSV.get_entries"]], "get_equilibrium_reaction_energy() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy"]], "get_equilibrium_reaction_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy"]], "get_extended_surface_mesh() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh"]], "get_extrema() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.get_extrema"]], "get_facets() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.get_facets"]], "get_form_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy"]], "get_form_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom"]], "get_hash() (abstractcomparator method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.get_hash"]], "get_hash() (elementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.ElementComparator.get_hash"]], "get_hash() (frameworkcomparator method)": [[11, "pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash"]], "get_hash() (occupancycomparator method)": [[11, "pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash"]], "get_hash() (orderdisorderelementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash"]], "get_hash() (speciescomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash"]], "get_hash() (spincomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpinComparator.get_hash"]], "get_heteroatoms() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms"]], "get_hull_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy"]], "get_hull_energy() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy"]], "get_hull_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom"]], "get_kinks() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks"]], "get_labels() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels"]], "get_line_in_facet() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_line_in_facet"]], "get_local_order_parameters() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters"]], "get_locpot_along_slab_plot() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot"]], "get_lowest_decomposition() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition"]], "get_mapping() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping"]], "get_max_bond_distance() (jmolnn method)": [[11, "pymatgen.analysis.local_env.JmolNN.get_max_bond_distance"]], "get_max_bond_lengths() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.get_max_bond_lengths"]], "get_mi_vec() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.get_mi_vec"]], "get_molecule_hash() (abstractmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash"]], "get_molecule_hash() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash"]], "get_molecule_hash() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash"]], "get_monolayer (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer"]], "get_neighbors_of_site_with_index() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_neighbors_of_site_with_index"]], "get_next_index() (ewaldminimizer class method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.get_next_index"]], "get_nn() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn"]], "get_nn_data() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_nn_data"]], "get_nn_images() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_images"]], "get_nn_info() (brunnernn_real method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.get_nn_info"]], "get_nn_info() (brunnernn_reciprocal method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.get_nn_info"]], "get_nn_info() (brunnernn_relative method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.get_nn_info"]], "get_nn_info() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_nn_info"]], "get_nn_info() (critic2nn method)": [[11, "pymatgen.analysis.local_env.Critic2NN.get_nn_info"]], "get_nn_info() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_nn_info"]], "get_nn_info() (cutoffdictnn method)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.get_nn_info"]], "get_nn_info() (econnn method)": [[11, "pymatgen.analysis.local_env.EconNN.get_nn_info"]], "get_nn_info() (isayevnn method)": [[11, "pymatgen.analysis.local_env.IsayevNN.get_nn_info"]], "get_nn_info() (jmolnn method)": [[11, "pymatgen.analysis.local_env.JmolNN.get_nn_info"]], "get_nn_info() (minimumdistancenn method)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info"]], "get_nn_info() (minimumokeeffenn method)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info"]], "get_nn_info() (minimumvirenn method)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info"]], "get_nn_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_info"]], "get_nn_info() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_nn_info"]], "get_nn_info() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_nn_info"]], "get_nn_shell_info() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info"]], "get_nn_shell_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info"]], "get_nn_shell_info() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info"]], "get_no_mixing_energy() (grandpotentialinterfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy"]], "get_okeeffe_distance_prediction() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_okeeffe_distance_prediction"]], "get_okeeffe_params() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_okeeffe_params"]], "get_order_parameters() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters"]], "get_oxi_state_decorated_structure() (bvanalyzer method)": [[11, "pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure"]], "get_parameters() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters"]], "get_pd_for_entry() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry"]], "get_percentage_bond_dist_changes() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes"]], "get_percentage_lattice_parameter_changes() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes"]], "get_percentage_volume_change() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change"]], "get_phase_separation_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy"]], "get_piezo() (in module pymatgen.analysis.piezo_sensitivity)": [[11, "pymatgen.analysis.piezo_sensitivity.get_piezo"]], "get_plot() (chemicalpotentialdiagram method)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot"]], "get_plot() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.get_plot"]], "get_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_plot"]], "get_plot() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot"]], "get_plot() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_plot"]], "get_plotly() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_plotly"]], "get_pourbaix_domains() (pourbaixdiagram static method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains"]], "get_pourbaix_plot() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot"]], "get_principal_axis() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis"]], "get_prototypes() (aflowprototypematcher method)": [[11, "pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes"]], "get_q2() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q2"]], "get_q4() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q4"]], "get_q6() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q6"]], "get_rand_bec() (borneffectivecharge method)": [[11, "pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC"]], "get_rand_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM"]], "get_rand_ist() (internalstraintensor method)": [[11, "pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST"]], "get_reference_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom"]], "get_rms_anonymous() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous"]], "get_rms_dist() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist"]], "get_rmsd() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd"]], "get_rot() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.get_rot"]], "get_s2_like_s1() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1"]], "get_site_energy() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.get_site_energy"]], "get_sitej() (voronoiconnectivity method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej"]], "get_special_carbon() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon"]], "get_stable_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM"]], "get_stable_entry() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry"]], "get_stable_entry_at_u() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u"]], "get_structure_components() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_structure_components"]], "get_subgraphs_as_molecules() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules"]], "get_summary_dict() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.get_summary_dict"]], "get_supercell_matrix() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix"]], "get_surface_equilibrium() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium"]], "get_symmetrized_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM"]], "get_transformation() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation"]], "get_transition_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots"]], "get_transition_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots"]], "get_tri_area() (in module pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.get_tri_area"]], "get_type() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_type"]], "get_unit_primitive_area (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area"]], "get_unstable_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM"]], "get_v() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.get_v"]], "get_valences() (bvanalyzer method)": [[11, "pymatgen.analysis.bond_valence.BVAnalyzer.get_valences"]], "get_voronoi_polyhedra() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra"]], "get_warren_cowley_parameters() (in module pymatgen.analysis.disorder)": [[11, "pymatgen.analysis.disorder.get_warren_cowley_parameters"]], "get_weights_of_nn_sites() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites"]], "get_z_ordered_elmap() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.get_z_ordered_elmap"]], "getmu_vertices_stability_phase() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase"]], "getmu_vertices_stability_phase() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase"]], "gibbs_binding_energy() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy"]], "gramschmidt() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.gramschmidt"]], "grid_off (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.grid_off"]], "group_molecules() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules"]], "group_structures() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.group_structures"]], "gruneisen_parameter() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.gruneisen_parameter"]], "haeberlen_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values"]], "halogen_list (moleculestructurecomparator attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list"]], "hkl_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.hkl_list"]], "hkl_tuple_to_str() (in module pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.hkl_tuple_to_str"]], "hyperplane_entries (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries"]], "hyperplanes (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes"]], "images (nebpathfinder property)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.images"]], "index (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.index"]], "insert_node() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.insert_node"]], "insert_node() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.insert_node"]], "interpolate() (nebpathfinder method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.interpolate"]], "ion_or_solid_comp_object() (in module pymatgen.analysis.pourbaix_diagram)": [[11, "pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object"]], "ionic_element_list (moleculestructurecomparator attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list"]], "is_converged() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged"]], "isomorphic_to() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to"]], "jimage (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.jimage"]], "kabsch() (kabschmatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch"]], "kappa (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa"]], "label (slabentry attribute)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.label"]], "labels (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.labels"]], "last_nneigh (localstructorderparams property)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh"]], "lattice (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.lattice"]], "lims (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims"]], "link_marked_atoms() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms"]], "locpot_along_c (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c"]], "maryland_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.maryland_values"]], "match() (bruteforceordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match"]], "match() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match"]], "match() (hungarianordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match"]], "match() (kabschmatcher method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.match"]], "max_connectivity (voronoiconnectivity property)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity"]], "mehring_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.mehring_values"]], "metal_edge_extender() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.metal_edge_extender"]], "miller_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_area"]], "miller_area_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_area_dict"]], "miller_energy_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_energy_dict"]], "miller_index (slabentry attribute)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.miller_index"]], "miller_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_list"]], "min_entries (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries"]], "minimize_matrix() (ewaldminimizer method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix"]], "minimized_sum (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum"]], "minimum (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum"]], "molecules_allowed (brunnernn_real property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.molecules_allowed"]], "molecules_allowed (brunnernn_reciprocal property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.molecules_allowed"]], "molecules_allowed (brunnernn_relative property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.molecules_allowed"]], "molecules_allowed (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed"]], "molecules_allowed (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.molecules_allowed"]], "molecules_allowed (crystalnn property)": [[11, "pymatgen.analysis.local_env.CrystalNN.molecules_allowed"]], "molecules_allowed (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed"]], "molecules_allowed (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.molecules_allowed"]], "molecules_allowed (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.molecules_allowed"]], "molecules_allowed (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed"]], "molecules_allowed (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed"]], "molecules_allowed (minimumvirenn property)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed"]], "molecules_allowed (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.molecules_allowed"]], "molecules_allowed (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed"]], "molecules_allowed (voronoinn property)": [[11, "pymatgen.analysis.local_env.VoronoiNN.molecules_allowed"]], "monolayer_vs_be() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE"]], "nh2o (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O"]], "nphi (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi"]], "name (ionentry attribute)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.name"]], "name (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.name"]], "name (multientry property)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.name"]], "name (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.name"]], "name (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name"]], "name (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.name"]], "near_reduce() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce"]], "normalization_factor (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor"]], "normalize() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.normalize"]], "normalize_to() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to"]], "normalize_to_element() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element"]], "normalized_energy (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy"]], "normalized_energy_at_conditions() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions"]], "normalized_repr (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr"]], "normalized_repr_and_factor() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor"]], "nph (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH"]], "num_atoms (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms"]], "num_ops (localstructorderparams property)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.num_ops"]], "numerical_tol (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol"]], "off_color (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.off_color"]], "omega (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega"]], "on_wulff (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.on_wulff"]], "open_ring() (in module pymatgen.analysis.fragmenter)": [[11, "pymatgen.analysis.fragmenter.open_ring"]], "optimize_gibbs_free_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.optimize_gibbs_free_energy"]], "optimizer() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.optimizer"]], "order_phase_diagram() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.order_phase_diagram"]], "output_lists (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.output_lists"]], "oxide_type() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.oxide_type"]], "oxygen_edge_extender() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.oxygen_edge_extender"]], "parse_oxide() (oxidetype method)": [[11, "pymatgen.analysis.structure_analyzer.OxideType.parse_oxide"]], "pd_coords() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords"]], "pd_plot_data (pdplotter property)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data"]], "permutations() (bruteforceordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations"]], "permutations() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations"]], "permutations() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations"]], "plot() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.plot"]], "plot() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.plot"]], "plot_all_stability_map() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map"]], "plot_ax() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.plot_ax"]], "plot_chempot_range_map() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map"]], "plot_element_profile() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile"]], "plot_entry_stability() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability"]], "plot_images() (nebpathfinder method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.plot_images"]], "plot_one_stability_map() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map"]], "plot_slab() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.plot_slab"]], "plot_vor_analysis() (voronoianalyzer static method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis"]], "point_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.point_energy"]], "point_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix"]], "principal_axis_system (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system"]], "principal_axis_system (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system"]], "process_multientry() (pourbaixdiagram static method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry"]], "products (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.products"]], "products (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.products"]], "put_coord_inside() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.put_coord_inside"]], "pymatgen.analysis": [[11, "module-pymatgen.analysis"]], "pymatgen.analysis.adsorption": [[11, "module-pymatgen.analysis.adsorption"]], "pymatgen.analysis.bond_dissociation": [[11, "module-pymatgen.analysis.bond_dissociation"]], "pymatgen.analysis.bond_valence": [[11, "module-pymatgen.analysis.bond_valence"]], "pymatgen.analysis.chempot_diagram": [[11, "module-pymatgen.analysis.chempot_diagram"]], "pymatgen.analysis.cost": [[11, "module-pymatgen.analysis.cost"]], "pymatgen.analysis.dimensionality": [[11, "module-pymatgen.analysis.dimensionality"]], "pymatgen.analysis.disorder": [[11, "module-pymatgen.analysis.disorder"]], "pymatgen.analysis.energy_models": [[11, "module-pymatgen.analysis.energy_models"]], "pymatgen.analysis.eos": [[11, "module-pymatgen.analysis.eos"]], "pymatgen.analysis.ewald": [[11, "module-pymatgen.analysis.ewald"]], "pymatgen.analysis.excitation": [[11, "module-pymatgen.analysis.excitation"]], "pymatgen.analysis.fragmenter": [[11, "module-pymatgen.analysis.fragmenter"]], "pymatgen.analysis.functional_groups": [[11, "module-pymatgen.analysis.functional_groups"]], "pymatgen.analysis.graphs": [[11, "module-pymatgen.analysis.graphs"]], "pymatgen.analysis.hhi": [[11, "module-pymatgen.analysis.hhi"]], "pymatgen.analysis.interface": [[11, "module-pymatgen.analysis.interface"]], "pymatgen.analysis.interface_reactions": [[11, "module-pymatgen.analysis.interface_reactions"]], "pymatgen.analysis.local_env": [[11, "module-pymatgen.analysis.local_env"]], "pymatgen.analysis.molecule_matcher": [[11, "module-pymatgen.analysis.molecule_matcher"]], "pymatgen.analysis.molecule_structure_comparator": [[11, "module-pymatgen.analysis.molecule_structure_comparator"]], "pymatgen.analysis.nmr": [[11, "module-pymatgen.analysis.nmr"]], "pymatgen.analysis.path_finder": [[11, "module-pymatgen.analysis.path_finder"]], "pymatgen.analysis.phase_diagram": [[11, "module-pymatgen.analysis.phase_diagram"]], "pymatgen.analysis.piezo": [[11, "module-pymatgen.analysis.piezo"]], "pymatgen.analysis.piezo_sensitivity": [[11, "module-pymatgen.analysis.piezo_sensitivity"]], "pymatgen.analysis.pourbaix_diagram": [[11, "module-pymatgen.analysis.pourbaix_diagram"]], "pymatgen.analysis.prototypes": [[11, "module-pymatgen.analysis.prototypes"]], "pymatgen.analysis.quasiharmonic": [[11, "module-pymatgen.analysis.quasiharmonic"]], "pymatgen.analysis.reaction_calculator": [[11, "module-pymatgen.analysis.reaction_calculator"]], "pymatgen.analysis.structure_analyzer": [[11, "module-pymatgen.analysis.structure_analyzer"]], "pymatgen.analysis.structure_matcher": [[11, "module-pymatgen.analysis.structure_matcher"]], "pymatgen.analysis.surface_analysis": [[11, "module-pymatgen.analysis.surface_analysis"]], "pymatgen.analysis.thermochemistry": [[11, "module-pymatgen.analysis.thermochemistry"]], "pymatgen.analysis.transition_state": [[11, "module-pymatgen.analysis.transition_state"]], "pymatgen.analysis.wulff": [[11, "module-pymatgen.analysis.wulff"]], "pymatgen.analysis.xps": [[11, "module-pymatgen.analysis.xps"]], "qhull_data (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data"]], "qhull_entries (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries"]], "radii (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii"]], "radius (covalentradius attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius"]], "rand_piezo() (in module pymatgen.analysis.piezo_sensitivity)": [[11, "pymatgen.analysis.piezo_sensitivity.rand_piezo"]], "reactants (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.reactants"]], "real_space_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.real_space_energy"]], "real_space_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix"]], "reciprocal_space_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy"]], "reciprocal_space_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix"]], "ref_entries (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries"]], "remove_nodes() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.remove_nodes"]], "remove_nodes() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.remove_nodes"]], "reorient_z() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.reorient_z"]], "replace_group() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.replace_group"]], "rescale_field() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.rescale_field"]], "results (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.results"]], "rotation_matrix_vectors() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors"]], "scaled_wulff() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff"]], "se_analyzers (nanoscalestability attribute)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers"]], "search_fragment_entries() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries"]], "set_all_variables() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables"]], "set_node_attributes() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes"]], "set_node_attributes() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.set_node_attributes"]], "setup_spline() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.setup_spline"]], "shape_factor (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.shape_factor"]], "show() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.show"]], "show() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show"]], "show() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.show"]], "show_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.show_area"]], "sigma_11 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11"]], "sigma_22 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22"]], "sigma_33 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33"]], "sigma_iso (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso"]], "sigma_iso (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso"]], "sigma_iso (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso"]], "simple_pca() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.simple_pca"]], "simplices (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.simplices"]], "site (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.site"]], "site_is_of_motif_type() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.site_is_of_motif_type"]], "slab (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab"]], "solid_angle() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.solid_angle"]], "solid_angle() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.solid_angle"]], "solve_equilibrium_point() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point"]], "sort() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.sort"]], "sort() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.sort"]], "sorted_sites (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites"]], "split_molecule_subgraphs() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs"]], "stable_entries (phasediagram property)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries"]], "stable_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries"]], "stable_u_range_dict() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict"]], "string_relax() (nebpathfinder static method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.string_relax"]], "structure (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure"]], "structure (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.structure"]], "structures_allowed (brunnernn_real property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.structures_allowed"]], "structures_allowed (brunnernn_reciprocal property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.structures_allowed"]], "structures_allowed (brunnernn_relative property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.structures_allowed"]], "structures_allowed (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.structures_allowed"]], "structures_allowed (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.structures_allowed"]], "structures_allowed (crystalnn property)": [[11, "pymatgen.analysis.local_env.CrystalNN.structures_allowed"]], "structures_allowed (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.structures_allowed"]], "structures_allowed (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.structures_allowed"]], "structures_allowed (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.structures_allowed"]], "structures_allowed (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed"]], "structures_allowed (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed"]], "structures_allowed (minimumvirenn property)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed"]], "structures_allowed (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.structures_allowed"]], "structures_allowed (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.structures_allowed"]], "structures_allowed (voronoinn property)": [[11, "pymatgen.analysis.local_env.VoronoiNN.structures_allowed"]], "sub_chempots() (in module pymatgen.analysis.surface_analysis)": [[11, "pymatgen.analysis.surface_analysis.sub_chempots"]], "substitute_group() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.substitute_group"]], "substitute_group() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.substitute_group"]], "subsurface_sites() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites"]], "sulfide_type() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.sulfide_type"]], "surface_area (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.surface_area"]], "surface_area (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.surface_area"]], "surface_chempot_range_map() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map"]], "surface_energy() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.surface_energy"]], "surface_sites (adsorbatesitefinder property)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites"]], "symm_reduce() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce"]], "symprec (nanoscalestability attribute)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.symprec"]], "tet_coord() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.tet_coord"]], "thermal_conductivity() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.thermal_conductivity"]], "to_pretty_string() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string"]], "tot_corner_sites (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.tot_corner_sites"]], "tot_edges (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.tot_edges"]], "total_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.total_energy"]], "total_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix"]], "total_surface_energy (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.total_surface_energy"]], "transform_entries() (compoundphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries"]], "transform_to_length() (crystalnn static method)": [[11, "pymatgen.analysis.local_env.CrystalNN.transform_to_length"]], "transparency (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.transparency"]], "triangular_coord() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.triangular_coord"]], "types_and_weights_of_connections (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections"]], "types_of_coordination_environments() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments"]], "ucell_entry (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry"]], "uniform_labels() (abstractmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels"]], "uniform_labels() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels"]], "uniform_labels() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels"]], "uniquelines() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.uniquelines"]], "unprocessed_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries"]], "unstable_entries (phasediagram property)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries"]], "unstable_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries"]], "v0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.v0"]], "vacuum_locpot (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot"]], "valences (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences"]], "vibrational_free_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.vibrational_free_energy"]], "vibrational_internal_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.vibrational_internal_energy"]], "vol_tetra() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.vol_tetra"]], "volume (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.volume"]], "weight (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.weight"]], "weight_statistics (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.weight_statistics"]], "weighted_surface_energy (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.weighted_surface_energy"]], "with_edges() (moleculegraph static method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_edges"]], "with_edges() (structuregraph static method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_edges"]], "with_empty_graph() (moleculegraph class method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph"]], "with_empty_graph() (structuregraph class method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_empty_graph"]], "with_local_env_strategy() (moleculegraph static method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy"]], "with_local_env_strategy() (structuregraph static method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy"]], "work_function (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function"]], "write_image() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.write_image"]], "wulff_cv_simp (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.wulff_cv_simp"]], "wulff_from_chempot() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot"]], "wulff_gform_and_r() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r"]], "wulff_pt_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.wulff_pt_list"]], "zero_d_graph_to_molecule_graph() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph"]], "zeta (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta"]], "pymatgen.analysis.chemenv": [[12, "module-pymatgen.analysis.chemenv"]], "atom (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM"]], "abstractenvironmentnode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode"]], "ce_nnbces_nbces_ligands (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS"]], "coordination_environment (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT"]], "connectedcomponent (class in pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent"]], "connectivityfinder (class in pymatgen.analysis.chemenv.connectivity.connectivity_finder)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder"]], "default_extensions (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS"]], "environmentnode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode"]], "ligands_arrangement (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT"]], "neighboring_ces (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES"]], "neighboring_coordination_environments (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS"]], "neighbors_ligands_arrangement (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT"]], "number_of_ligands_for_each_neighboring_ce (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE"]], "number_of_ligands_for_each_neighboring_coordination_environment (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT"]], "number_of_neighboring_ces (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES"]], "number_of_neighboring_coordination_environments (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS"]], "structureconnectivity (class in pymatgen.analysis.chemenv.connectivity.structure_connectivity)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity"]], "add_bonds() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds"]], "add_sites() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites"]], "as_dict() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict"]], "as_dict() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict"]], "atom_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol"]], "ce (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce"]], "ce_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol"]], "compute_periodicity() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity"]], "compute_periodicity_all_simple_paths_algorithm() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm"]], "compute_periodicity_cycle_basis() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis"]], "coordination_environment (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment"]], "coordination_environment (environmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment"]], "coordination_sequence() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence"]], "description() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description"]], "draw_network() (in module pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.draw_network"]], "elastic_centered_graph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph"]], "environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph"]], "everything_equal() (abstractenvironmentnode method)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal"]], "everything_equal() (environmentnode method)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal"]], "from_dict() (connectedcomponent class method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict"]], "from_dict() (structureconnectivity class method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict"]], "from_graph() (connectedcomponent class method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph"]], "get_connected_components() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components"]], "get_delta_image() (in module pymatgen.analysis.chemenv.connectivity.structure_connectivity)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image"]], "get_environment_node() (in module pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node"]], "get_structure_connectivity() (connectivityfinder method)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity"]], "graph (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph"]], "is_0d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d"]], "is_1d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d"]], "is_2d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d"]], "is_3d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d"]], "is_periodic (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic"]], "isite (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite"]], "make_supergraph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph"]], "make_supergraph() (in module pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph"]], "mp_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol"]], "periodicity (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity"]], "periodicity_vectors (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors"]], "print_links() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links"]], "pymatgen.analysis.chemenv.connectivity": [[13, "module-pymatgen.analysis.chemenv.connectivity"]], "pymatgen.analysis.chemenv.connectivity.connected_components": [[13, "module-pymatgen.analysis.chemenv.connectivity.connected_components"]], "pymatgen.analysis.chemenv.connectivity.connectivity_finder": [[13, "module-pymatgen.analysis.chemenv.connectivity.connectivity_finder"]], "pymatgen.analysis.chemenv.connectivity.environment_nodes": [[13, "module-pymatgen.analysis.chemenv.connectivity.environment_nodes"]], "pymatgen.analysis.chemenv.connectivity.structure_connectivity": [[13, "module-pymatgen.analysis.chemenv.connectivity.structure_connectivity"]], "setup_atom_environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph"]], "setup_atom_environments_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph"]], "setup_connectivity_description() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description"]], "setup_environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph"]], "setup_environments_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph"]], "setup_parameters() (connectivityfinder method)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters"]], "show_graph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph"]], "ac (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC"]], "ac (detailedvoronoicontainer attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC"]], "ac (distanceangleareanbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC"]], "ac (structureenvironments attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC"]], "allowed_hints_types (coordinationgeometry.neighborssetshints attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES"]], "abstractchemenvalgorithm (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"]], "abstractchemenvstrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"]], "abstractgeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry"]], "additionalconditionint (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"]], "allcoordinationgeometries (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries"]], "anglecutofffloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat"]], "anglenbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight"]], "angleplateaunbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight"]], "bva_distance_scale_factors (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS"]], "cnbiasnbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight"]], "csmfloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat"]], "csm_skip_separation_plane_algo (coordinationgeometry attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO"]], "chemicalenvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments"]], "coordinationgeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"]], "coordinationgeometry.neighborssetshints (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints"]], "default_additional_condition (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION"]], "default_additional_condition (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION"]], "default_angle_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF"]], "default_bva_distance_scale_factor (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR"]], "default_ce_estimator (multiweightschemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR"]], "default_ce_estimator (weightednbsetchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR"]], "default_continuous_symmetry_measure_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF"]], "default_distance_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF"]], "default_effective_csm_estimator (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR"]], "default_effective_csm_estimator (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR"]], "default_max_dist (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST"]], "default_spg_analyzer_options (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS"]], "default_statistics_fields (lightstructureenvironments attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS"]], "default_strategy (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY"]], "default_surface_definition (distanceangleareanbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION"]], "default_symmetry_measure_type (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_symmetry_measure_type (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_symmetry_measure_type (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_target_environments (targettedpenaltiedabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargettedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS"]], "default_weight_estimator (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR"]], "default_weight_estimator (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR"]], "delta_max_oxidation_state (lightstructureenvironments attribute)": [[14, 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"pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping"]], "gweight() (normalizedangledistancenbsetweight static method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight"]], "hints() (coordinationgeometry.neighborssetshints method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints"]], "info (structureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info"]], "init_neighbors_sets() (structureenvironments method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets"]], "integer (additionalconditionint attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer"]], "invdist() (normalizedangledistancenbsetweight static method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist"]], "invndist() (normalizedangledistancenbsetweight method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist"]], "is_a_valid_coordination_geometry() (allcoordinationgeometries method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry"]], "is_close_to() (chemicalenvironments method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to"]], "is_close_to() (detailedvoronoicontainer method)": [[14, 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"minimum_geometry() (chemicalenvironments method)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry"]], "mp_symbol (coordinationgeometry property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol"]], "neighb_coords (lightstructureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords"]], "neighb_coords (structureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords"]], "neighb_coordsopt (structureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt"]], "neighb_indices_and_images (lightstructureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images"]], "neighb_sites (lightstructureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites"]], "neighb_sites (structureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites"]], "neighb_sites_and_indices (lightstructureenvironments.neighborsset property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices"]], "neighb_sites_and_indices (structureenvironments.neighborsset property)": [[14, 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(abstractdiffractionpatterncalculator attribute)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL"]], "temcalculator (class in pymatgen.analysis.diffraction.tem)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator"]], "two_theta_tol (abstractdiffractionpatterncalculator attribute)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL"]], "xlabel (diffractionpattern attribute)": [[17, "pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL"]], "xrdcalculator (class in pymatgen.analysis.diffraction.xrd)": [[17, "pymatgen.analysis.diffraction.xrd.XRDCalculator"]], "ylabel (diffractionpattern attribute)": [[17, "pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL"]], "bragg_angles() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles"]], "cell_intensity() (temcalculator method)": [[17, 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"pymatgen.analysis.diffraction.tem": [[17, "module-pymatgen.analysis.diffraction.tem"]], "pymatgen.analysis.diffraction.xrd": [[17, "module-pymatgen.analysis.diffraction.xrd"]], "show_plot() (abstractdiffractionpatterncalculator method)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot"]], "tem_dots() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots"]], "wavelength_rel() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel"]], "x_ray_factors() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors"]], "zone_axis_filter() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter"]], "compliancetensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ComplianceTensor"]], "deformation (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.Deformation"]], "deformedstructureset (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.DeformedStructureSet"]], "elastictensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor"]], "elastictensorexpansion (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion"]], "gpa_to_ev_a3 (nthorderelastictensor attribute)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3"]], "nthorderelastictensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor"]], "strain (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.Strain"]], "stress (class in pymatgen.analysis.elasticity.stress)": [[18, "pymatgen.analysis.elasticity.stress.Stress"]], "apply_to_structure() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure"]], "cahill_thermalcond() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond"]], "calculate_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress"]], "calculate_stress() (nthorderelastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress"]], "clarke_thermalcond() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond"]], "compliance_tensor (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor"]], "convert_strain_to_deformation() (in module pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.convert_strain_to_deformation"]], "debye_temperature() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature"]], "dev_principal_invariants (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants"]], "deviator_stress (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.deviator_stress"]], "diff_fit() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.diff_fit"]], "directional_elastic_mod() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod"]], "directional_poisson_ratio() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio"]], "energy_density() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density"]], "energy_density() (nthorderelastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density"]], "find_eq_stress() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.find_eq_stress"]], "from_deformation() (strain class method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.from_deformation"]], "from_diff_fit() (elastictensorexpansion class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit"]], "from_diff_fit() (nthorderelastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit"]], "from_independent_strains() (elastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains"]], "from_index_amount() (deformation class method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.from_index_amount"]], "from_index_amount() (strain class method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.from_index_amount"]], "from_pseudoinverse() (elastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse"]], "g_reuss (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss"]], "g_voigt (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt"]], "g_vrh (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh"]], "generate_pseudo() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.generate_pseudo"]], "get_compliance_expansion() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion"]], "get_deformation_matrix() (strain method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix"]], "get_diff_coeff() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_diff_coeff"]], "get_effective_ecs() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs"]], "get_ggt() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt"]], "get_gruneisen_parameter() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter"]], "get_heat_capacity() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity"]], "get_perturbed_indices() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices"]], "get_stability_criteria() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria"]], "get_strain_from_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress"]], "get_strain_state_dict() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_strain_state_dict"]], "get_structure_property_dict() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict"]], "get_symbol_list() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_symbol_list"]], "get_symmetric_wallace_tensor() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor"]], "get_tgt() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt"]], "get_wallace_tensor() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor"]], "get_yield_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress"]], "green_kristoffel() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel"]], "green_lagrange_strain (deformation property)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain"]], "homogeneous_poisson (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson"]], "is_independent() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.is_independent"]], "k_reuss (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss"]], "k_voigt (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt"]], "k_vrh (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh"]], "long_v() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v"]], "mean_stress (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.mean_stress"]], "omega() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega"]], "order (elastictensorexpansion property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order"]], "order (nthorderelastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order"]], "piola_kirchoff_1() (stress method)": [[18, "pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1"]], "piola_kirchoff_2() (stress method)": [[18, "pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2"]], "property_dict (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict"]], "pymatgen.analysis.elasticity": [[18, "module-pymatgen.analysis.elasticity"]], "pymatgen.analysis.elasticity.elastic": [[18, "module-pymatgen.analysis.elasticity.elastic"]], "pymatgen.analysis.elasticity.strain": [[18, "module-pymatgen.analysis.elasticity.strain"]], "pymatgen.analysis.elasticity.stress": [[18, "module-pymatgen.analysis.elasticity.stress"]], "raise_error_if_unphysical() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.raise_error_if_unphysical"]], "snyder_ac() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac"]], "snyder_opt() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt"]], "snyder_total() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total"]], "subs() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.subs"]], "symbol (deformation attribute)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.symbol"]], "symbol (nthorderelastictensor attribute)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol"]], "symbol (strain attribute)": [[18, "pymatgen.analysis.elasticity.strain.Strain.symbol"]], "symbol (stress attribute)": [[18, "pymatgen.analysis.elasticity.stress.Stress.symbol"]], "thermal_expansion_coeff() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff"]], "trans_v() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v"]], "universal_anisotropy (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy"]], "von_mises (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.von_mises"]], "von_mises_strain (strain property)": [[18, "pymatgen.analysis.elasticity.strain.Strain.von_mises_strain"]], "y_mod (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod"]], "energytrend (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend"]], "polarization (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization"]], "polarizationlattice (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice"]], "calc_ionic() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.calc_ionic"]], "endpoints_minima() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima"]], "from_outcars_and_structures() (polarization class method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures"]], "get_lattice_quanta() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta"]], "get_nearest_site() (polarizationlattice method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice.get_nearest_site"]], "get_pelecs_and_pions() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions"]], "get_polarization_change() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change"]], "get_polarization_change_norm() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm"]], "get_same_branch_polarization_data() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data"]], "get_total_ionic_dipole() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole"]], "max_spline_jump() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump"]], "max_spline_jumps() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps"]], "pymatgen.analysis.ferroelectricity": [[19, "module-pymatgen.analysis.ferroelectricity"]], "pymatgen.analysis.ferroelectricity.polarization": [[19, "module-pymatgen.analysis.ferroelectricity.polarization"]], "same_branch_splines() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines"]], "smoothness() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness"]], "smoothness() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness"]], "spline() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline"]], "zval_dict_from_potcar() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar"]], "grainboundary (class in pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary"]], "grainboundarygenerator (class in pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator"]], "as_dict() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.as_dict"]], "bottom_grain (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.bottom_grain"]], "coincidents (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.coincidents"]], "copy() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.copy"]], "enum_possible_plane_cubic() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_possible_plane_cubic"]], "enum_sigma_cubic() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_cubic"]], "enum_sigma_hex() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_hex"]], "enum_sigma_ort() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_ort"]], "enum_sigma_rho() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_rho"]], "enum_sigma_tet() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_tet"]], "fix_pbc() (in module pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.fix_pbc"]], "from_dict() (grainboundary class method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.from_dict"]], "gb_from_parameters() (grainboundarygenerator method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.gb_from_parameters"]], "get_ratio() (grainboundarygenerator method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_ratio"]], "get_rotation_angle_from_sigma() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_rotation_angle_from_sigma"]], "get_sorted_structure() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.get_sorted_structure"]], "get_trans_mat() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_trans_mat"]], "pymatgen.analysis.gb": [[20, "module-pymatgen.analysis.gb"]], "pymatgen.analysis.gb.grain": [[20, "module-pymatgen.analysis.gb.grain"]], "reduce_mat() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.reduce_mat"]], "sigma (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.sigma"]], "sigma_from_site_prop (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.sigma_from_site_prop"]], "slab_from_csl() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.slab_from_csl"]], "symm_group_cubic() (in module pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.symm_group_cubic"]], "top_grain (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.top_grain"]], "vec_to_surface() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.vec_to_surface"]], "coherentinterfacebuilder (class in pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder"]], "substrateanalyzer (class in pymatgen.analysis.interfaces.substrate_analyzer)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer"]], "substratematch (class in pymatgen.analysis.interfaces.substrate_analyzer)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch"]], "zslgenerator (class in pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator"]], "zslmatch (class in pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch"]], "calculate() (substrateanalyzer method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate"]], "elastic_energy (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy"]], "fast_norm() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.fast_norm"]], "film_miller (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller"]], "film_sl_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors"]], "film_transformation (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation"]], "film_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors"]], "from_2d_to_3d() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d"]], "from_zsl() (substratematch class method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl"]], "gen_sl_transform_matrices() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices"]], "generate_sl_transformation_sets() (zslgenerator method)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets"]], "generate_surface_vectors() (substrateanalyzer method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors"]], "get_2d_transform() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform"]], "get_equiv_transformations() (zslgenerator method)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations"]], "get_factors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.get_factors"]], "get_interfaces() (coherentinterfacebuilder method)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces"]], "get_rot_3d_for_2d() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d"]], "ground_state_energy (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy"]], "is_same_vectors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.is_same_vectors"]], "match_area (zslmatch property)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area"]], "match_transformation (zslmatch property)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation"]], "pymatgen.analysis.interfaces": [[21, "module-pymatgen.analysis.interfaces"]], "pymatgen.analysis.interfaces.coherent_interfaces": [[21, "module-pymatgen.analysis.interfaces.coherent_interfaces"]], "pymatgen.analysis.interfaces.substrate_analyzer": [[21, "module-pymatgen.analysis.interfaces.substrate_analyzer"]], "pymatgen.analysis.interfaces.zsl": [[21, "module-pymatgen.analysis.interfaces.zsl"]], "reduce_vectors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.reduce_vectors"]], "rel_angle() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.rel_angle"]], "rel_strain() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.rel_strain"]], "strain (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain"]], "substrate_miller (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller"]], "substrate_sl_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors"]], "substrate_transformation (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation"]], "substrate_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors"]], "total_energy (substratematch property)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy"]], "vec_angle() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.vec_angle"]], "vec_area() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.vec_area"]], "von_mises_strain (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain"]], "afm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.AFM"]], "collinearmagneticstructureanalyzer (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer"]], "fm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.FM"]], "fim (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.FiM"]], "heisenbergmapper (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper"]], "heisenbergmodel (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel"]], "heisenbergscreener (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener"]], "jahntelleranalyzer (class in pymatgen.analysis.magnetism.jahnteller)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer"]], "magneticdeformation (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation"]], "magneticstructureenumerator (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator"]], "nm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.NM"]], "ordering (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering"]], "overwritemagmommode (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"]], "unknown (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.Unknown"]], "as_dict() (heisenbergmodel method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict"]], "available_strategies (magneticstructureenumerator attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies"]], "deformation (magneticdeformation attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation"]], "estimate_exchange() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange"]], "from_dict() (heisenbergmodel class method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict"]], "get_analysis() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis"]], "get_analysis_and_structure() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure"]], "get_exchange() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange"]], "get_exchange_group_info() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info"]], "get_ferromagnetic_structure() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure"]], "get_heisenberg_model() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model"]], "get_interaction_graph() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph"]], "get_low_energy_orderings() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings"]], "get_magnitude_of_effect_from_species() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species"]], "get_magnitude_of_effect_from_spin_config() (jahntelleranalyzer static method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config"]], "get_mft_temperature() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature"]], "get_nonmagnetic_structure() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure"]], "get_structure_with_only_magnetic_atoms() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms"]], "get_structure_with_spin() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin"]], "is_jahn_teller_active() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active"]], "is_magnetic (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic"]], "magmoms (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms"]], "magnetic_deformation() (in module pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.magnetic_deformation"]], "magnetic_species_and_magmoms (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms"]], "matches_ordering() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering"]], "mu_so() (jahntelleranalyzer static method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so"]], "none (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none"]], "normalize (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize"]], "number_of_magnetic_sites (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites"]], "number_of_unique_magnetic_sites() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites"]], "ordering (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering"]], "pymatgen.analysis.magnetism": [[22, "module-pymatgen.analysis.magnetism"]], "pymatgen.analysis.magnetism.analyzer": [[22, "module-pymatgen.analysis.magnetism.analyzer"]], "pymatgen.analysis.magnetism.heisenberg": [[22, "module-pymatgen.analysis.magnetism.heisenberg"]], "pymatgen.analysis.magnetism.jahnteller": [[22, "module-pymatgen.analysis.magnetism.jahnteller"]], "replace_all (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all"]], "respect_sign (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign"]], "respect_zero (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zero"]], "screened_energies (heisenbergscreener attribute)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies"]], "screened_structures (heisenbergscreener attribute)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures"]], "tag_structure() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure"]], "type (magneticdeformation attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type"]], "types_of_magnetic_specie (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie"]], "types_of_magnetic_species (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species"]], "absorption_coefficient() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.absorption_coefficient"]], "get_dir_indir_gap() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.get_dir_indir_gap"]], "matrix_eigvals() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.matrix_eigvals"]], "optics() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.optics"]], "parse_dielectric_data() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.parse_dielectric_data"]], "pymatgen.analysis.solar": [[23, "module-pymatgen.analysis.solar"]], "pymatgen.analysis.solar.slme": [[23, "module-pymatgen.analysis.solar.slme"]], "slme() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.slme"]], "to_matrix() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.to_matrix"]], "dlsvolumepredictor (class in pymatgen.analysis.structure_prediction.volume_predictor)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor"]], "rlsvolumepredictor (class in pymatgen.analysis.structure_prediction.volume_predictor)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor"]], "substitutionpredictor (class in pymatgen.analysis.structure_prediction.substitution_probability)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor"]], "substitutionprobability (class in pymatgen.analysis.structure_prediction.substitution_probability)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability"]], "substitutor (class in pymatgen.analysis.structure_prediction.substitutor)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor"]], "as_dict() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict"]], "composition_prediction() (substitutionpredictor method)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction"]], "from_dict() (substitutor class method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict"]], "get_allowed_species() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species"]], "get_dopants_from_shannon_radii() (in module pymatgen.analysis.structure_prediction.dopant_predictor)": [[24, "pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii"]], "get_dopants_from_substitution_probabilities() (in module pymatgen.analysis.structure_prediction.dopant_predictor)": [[24, "pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities"]], "get_predicted_structure() (dlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure"]], "get_predicted_structure() (rlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure"]], "list_prediction() (substitutionpredictor method)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction"]], "pred_from_comp() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp"]], "pred_from_list() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list"]], "pred_from_structures() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures"]], "predict() (dlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict"]], "predict() (rlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict"]], "pymatgen.analysis.structure_prediction": [[24, "module-pymatgen.analysis.structure_prediction"]], "pymatgen.analysis.structure_prediction.dopant_predictor": [[24, "module-pymatgen.analysis.structure_prediction.dopant_predictor"]], "pymatgen.analysis.structure_prediction.substitution_probability": [[24, "module-pymatgen.analysis.structure_prediction.substitution_probability"]], "pymatgen.analysis.structure_prediction.substitutor": [[24, "module-pymatgen.analysis.structure_prediction.substitutor"]], "pymatgen.analysis.structure_prediction.volume_predictor": [[24, "module-pymatgen.analysis.structure_prediction.volume_predictor"]], "socspillage (class in pymatgen.analysis.topological.spillage)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage"]], "isclose() (socspillage static method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.isclose"]], "orth() (socspillage static method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.orth"]], "overlap_so_spinpol() (socspillage method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol"]], "pymatgen.analysis.topological": [[25, "module-pymatgen.analysis.topological"]], "pymatgen.analysis.topological.spillage": [[25, "module-pymatgen.analysis.topological.spillage"]], "xas (class in pymatgen.analysis.xas.spectrum)": [[26, "pymatgen.analysis.xas.spectrum.XAS"]], "xlabel (xas attribute)": [[26, "pymatgen.analysis.xas.spectrum.XAS.XLABEL"]], "ylabel (xas attribute)": [[26, "pymatgen.analysis.xas.spectrum.XAS.YLABEL"]], "pymatgen.analysis.xas": [[26, "module-pymatgen.analysis.xas"]], "pymatgen.analysis.xas.spectrum": [[26, "module-pymatgen.analysis.xas.spectrum"]], "site_weighted_spectrum() (in module pymatgen.analysis.xas.spectrum)": [[26, "pymatgen.analysis.xas.spectrum.site_weighted_spectrum"]], "stitch() (xas method)": [[26, "pymatgen.analysis.xas.spectrum.XAS.stitch"]], "pymatgen.apps": [[27, "module-pymatgen.apps"]], "abstractelectrode (class in pymatgen.apps.battery.battery_abc)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode"]], "abstractvoltagepair (class in pymatgen.apps.battery.battery_abc)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair"]], "batteryanalyzer (class in pymatgen.apps.battery.analyzer)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer"]], "conversionelectrode (class in pymatgen.apps.battery.conversion_battery)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode"]], "conversionvoltagepair (class in pymatgen.apps.battery.conversion_battery)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair"]], "insertionelectrode (class in pymatgen.apps.battery.insertion_battery)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode"]], "insertionvoltagepair (class in pymatgen.apps.battery.insertion_battery)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair"]], "voltageprofileplotter (class in pymatgen.apps.battery.plotter)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter"]], "add_electrode() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode"]], "as_dict_legacy() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy"]], "entries_charge (conversionvoltagepair attribute)": [[28, "id14"], [28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge"]], "entries_discharge (conversionvoltagepair attribute)": [[28, "id15"], [28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge"]], "entry_charge (insertionvoltagepair attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge"]], "entry_discharge (insertionvoltagepair attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge"]], "frac_charge (abstractvoltagepair attribute)": [[28, "id4"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge"]], "frac_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge"]], "frac_discharge (abstractvoltagepair attribute)": [[28, "id5"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge"]], "frac_discharge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge"]], "framework (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.framework"]], "framework (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework"]], "framework_formula (abstractelectrode attribute)": [[28, "id0"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula"]], "framework_formula (abstractvoltagepair attribute)": [[28, "id6"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula"]], "from_composition_and_entries() (conversionelectrode class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries"]], "from_composition_and_pd() (conversionelectrode class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd"]], "from_dict_legacy() (insertionelectrode class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy"]], "from_entries() (insertionelectrode class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries"]], "from_entries() (insertionvoltagepair class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries"]], "from_steps() (conversionvoltagepair class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps"]], "fully_charged_entry (insertionelectrode property)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry"]], "fully_discharged_entry (insertionelectrode property)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry"]], "get_all_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries"]], "get_average_voltage() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage"]], "get_capacity_grav() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav"]], "get_capacity_vol() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol"]], "get_energy_density() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density"]], "get_max_capgrav() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav"]], "get_max_capvol() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol"]], "get_max_instability() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability"]], "get_max_muo2() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2"]], "get_min_instability() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability"]], "get_min_muo2() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2"]], "get_plot() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot"]], "get_plot_data() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data"]], "get_plotly_figure() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure"]], "get_removals_int_oxid() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid"]], "get_specific_energy() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy"]], "get_stable_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries"]], "get_sub_electrodes() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes"]], "get_sub_electrodes() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes"]], "get_sub_electrodes() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes"]], "get_summary_dict() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict"]], "get_summary_dict() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict"]], "get_summary_dict() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict"]], "get_unstable_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries"]], "initial_comp (conversionelectrode property)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp"]], "initial_comp_formula (conversionelectrode attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula"]], "is_redox_active_intercalation() (in module pymatgen.apps.battery.analyzer)": [[28, "pymatgen.apps.battery.analyzer.is_redox_active_intercalation"]], "is_super_electrode() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode"]], "mah (abstractvoltagepair attribute)": [[28, "id7"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh"]], "mah (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh"]], "mass_charge (abstractvoltagepair attribute)": [[28, "id8"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge"]], "mass_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge"]], "mass_discharge (abstractvoltagepair attribute)": [[28, "id9"], 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"save() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.save"]], "show() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.show"]], "stable_entries (insertionelectrode attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries"]], "unstable_entries (insertionelectrode attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries"]], "vol_charge (abstractvoltagepair attribute)": [[28, "id10"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge"]], "vol_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge"]], "vol_discharge (abstractvoltagepair attribute)": [[28, "id11"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge"]], "vol_discharge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge"]], "voltage (abstractvoltagepair attribute)": [[28, "id12"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage"]], "voltage (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage"]], "voltage_pairs (abstractelectrode attribute)": [[28, "id1"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs"]], "working_ion (abstractelectrode attribute)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion"]], "working_ion (abstractelectrode property)": [[28, "id2"]], "working_ion (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion"]], "working_ion_entry (abstractelectrode attribute)": [[28, "id3"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry"]], "working_ion_entry (abstractvoltagepair attribute)": [[28, "id13"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry"]], "working_ion_entry (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry"]], "x_charge (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge"]], "x_charge (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge"]], "x_discharge (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge"]], "x_discharge (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge"]], "abstractdrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.AbstractDrone"]], "borgqueen (class in pymatgen.apps.borg.queen)": [[29, "pymatgen.apps.borg.queen.BorgQueen"]], "gaussiantocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone"]], "simplevasptocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone"]], "vasptocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone"]], "as_dict() (gaussiantocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict"]], "as_dict() (simplevasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict"]], "as_dict() (vasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict"]], "assimilate() (abstractdrone method)": [[29, "pymatgen.apps.borg.hive.AbstractDrone.assimilate"]], "assimilate() (gaussiantocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate"]], "assimilate() (simplevasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate"]], "assimilate() (vasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate"]], "from_dict() (gaussiantocomputedentrydrone class method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict"]], "from_dict() (simplevasptocomputedentrydrone class method)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict"]], "from_dict() (vasptocomputedentrydrone class method)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict"]], "get_data() (borgqueen method)": [[29, "pymatgen.apps.borg.queen.BorgQueen.get_data"]], "get_valid_paths() (abstractdrone method)": [[29, "pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths"]], "get_valid_paths() (gaussiantocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths"]], "get_valid_paths() (vasptocomputedentrydrone method)": [[29, 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"pymatgen.cli.pmg_query.do_query"]], "gen_potcar() (in module pymatgen.cli.pmg_potcar)": [[30, "pymatgen.cli.pmg_potcar.gen_potcar"]], "generate_potcar() (in module pymatgen.cli.pmg_potcar)": [[30, "pymatgen.cli.pmg_potcar.generate_potcar"]], "get_chgint_plot() (in module pymatgen.cli.pmg_plot)": [[30, "pymatgen.cli.pmg_plot.get_chgint_plot"]], "get_dos_plot() (in module pymatgen.cli.pmg_plot)": [[30, "pymatgen.cli.pmg_plot.get_dos_plot"]], "get_energies() (in module pymatgen.cli.gaussian_analyzer)": [[30, "pymatgen.cli.gaussian_analyzer.get_energies"]], "get_energies() (in module pymatgen.cli.pmg_analyze)": [[30, "pymatgen.cli.pmg_analyze.get_energies"]], "get_magnetizations() (in module pymatgen.cli.pmg_analyze)": [[30, "pymatgen.cli.pmg_analyze.get_magnetizations"]], "get_xrd_plot() (in module pymatgen.cli.pmg_plot)": [[30, "pymatgen.cli.pmg_plot.get_xrd_plot"]], "install_software() (in module pymatgen.cli.pmg_config)": [[30, "pymatgen.cli.pmg_config.install_software"]], "main() (in 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"gga_x_2d_b86_mgc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC"]], "gga_x_2d_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88"]], "gga_x_2d_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE"]], "gga_x_airy (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY"]], "gga_x_ak13 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13"]], "gga_x_am05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05"]], "gga_x_apbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE"]], "gga_x_b86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86"]], "gga_x_b86_mgc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC"]], "gga_x_b86_r (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R"]], "gga_x_b88 (libxcfunc attribute)": [[32, 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"gga_x_g96 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96"]], "gga_x_gam (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM"]], "gga_x_hcth_a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A"]], "gga_x_herman (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN"]], "gga_x_hjs_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88"]], "gga_x_hjs_b88_v2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2"]], "gga_x_hjs_b97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X"]], "gga_x_hjs_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE"]], "gga_x_hjs_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL"]], "gga_x_htbs (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS"]], "gga_x_ityh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH"]], "gga_x_kt1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1"]], "gga_x_lag (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG"]], "gga_x_lambda_ch_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N"]], "gga_x_lambda_lo_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N"]], "gga_x_lambda_oc2_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N"]], "gga_x_lb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB"]], "gga_x_lbm (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM"]], "gga_x_lg93 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93"]], "gga_x_lv_rpw86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86"]], "gga_x_mb88 (libxcfunc attribute)": [[32, 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"gga_x_pbeint (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT"]], "gga_x_pbek1_vdw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW"]], "gga_x_pbe_jsjr (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR"]], "gga_x_pbe_mol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL"]], "gga_x_pbe_r (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R"]], "gga_x_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL"]], "gga_x_pbe_tca (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA"]], "gga_x_pw86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86"]], "gga_x_pw91 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91"]], "gga_x_q2d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D"]], "gga_x_rge2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2"]], "gga_x_rpbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE"]], "gga_x_rpw86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86"]], "gga_x_sfat (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT"]], "gga_x_sogga (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA"]], "gga_x_sogga11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11"]], "gga_x_ssb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB"]], "gga_x_ssb_d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D"]], "gga_x_ssb_sw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW"]], "gga_x_vmt84_ge (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE"]], "gga_x_vmt84_pbe (libxcfunc attribute)": [[32, 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"hyb_gga_xc_b97_2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2"]], "hyb_gga_xc_b97_3 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3"]], "hyb_gga_xc_b97_k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K"]], "hyb_gga_xc_bhandh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH"]], "hyb_gga_xc_bhandhlyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP"]], "hyb_gga_xc_camy_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP"]], "hyb_gga_xc_camy_blyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP"]], "hyb_gga_xc_cam_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP"]], "hyb_gga_xc_cap0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0"]], "hyb_gga_xc_edf2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2"]], "hyb_gga_xc_hjs_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88"]], "hyb_gga_xc_hjs_b97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X"]], "hyb_gga_xc_hjs_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE"]], "hyb_gga_xc_hjs_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL"]], "hyb_gga_xc_hpbeint (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT"]], "hyb_gga_xc_hse03 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03"]], "hyb_gga_xc_hse06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06"]], "hyb_gga_xc_lcy_blyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP"]], "hyb_gga_xc_lcy_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE"]], "hyb_gga_xc_lc_vv10 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10"]], "hyb_gga_xc_lrc_wpbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE"]], "hyb_gga_xc_lrc_wpbeh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH"]], "hyb_gga_xc_mb3lyp_rc04 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04"]], "hyb_gga_xc_mpw3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP"]], "hyb_gga_xc_mpw3pw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW"]], "hyb_gga_xc_mpwlyp1m (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M"]], "hyb_gga_xc_o3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP"]], "hyb_gga_xc_pbe0_13 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13"]], "hyb_gga_xc_pbeh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH"]], "hyb_gga_xc_revb3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP"]], "hyb_gga_xc_sb98_1a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a"]], "hyb_gga_xc_sb98_1b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b"]], "hyb_gga_xc_sb98_1c (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c"]], "hyb_gga_xc_sb98_2a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a"]], "hyb_gga_xc_sb98_2b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b"]], "hyb_gga_xc_sb98_2c (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c"]], "hyb_gga_xc_tuned_cam_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP"]], "hyb_gga_xc_wb97 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97"]], "hyb_gga_xc_wb97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X"]], "hyb_gga_xc_wb97x_d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D"]], "hyb_gga_xc_wb97x_v (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V"]], "hyb_gga_xc_x3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP"]], "hyb_gga_xc_mpw1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K"]], "hyb_gga_xc_mpw1pw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW"]], "hyb_gga_x_n12_sx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX"]], "hyb_gga_x_sogga11_x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X"]], "hyb_mgga_xc_b86b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95"]], "hyb_mgga_xc_b88b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95"]], "hyb_mgga_xc_bb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K"]], "hyb_mgga_xc_m05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05"]], "hyb_mgga_xc_m05_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X"]], "hyb_mgga_xc_m06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06"]], "hyb_mgga_xc_m06_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X"]], "hyb_mgga_xc_m06_hf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF"]], "hyb_mgga_xc_m08_hx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX"]], "hyb_mgga_xc_m08_so (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO"]], "hyb_mgga_xc_m11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11"]], "hyb_mgga_xc_mpw1b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95"]], "hyb_mgga_xc_mpwb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K"]], "hyb_mgga_xc_pw6b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95"]], "hyb_mgga_xc_pw86b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95"]], "hyb_mgga_xc_pwb6k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K"]], "hyb_mgga_xc_revtpssh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH"]], "hyb_mgga_xc_tpssh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH"]], "hyb_mgga_xc_wb97m_v (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V"]], "hyb_mgga_xc_x1b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95"]], "hyb_mgga_xc_xb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K"]], "hyb_mgga_x_dldf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF"]], "hyb_mgga_x_mn12_sx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX"]], "hyb_mgga_x_mn15 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15"]], "hyb_mgga_x_ms2h (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H"]], "hyb_mgga_x_mvsh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH"]], "hyb_mgga_x_scan0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0"]], "he (element attribute)": [[32, "pymatgen.core.periodic_table.Element.He"]], "hf (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hf"]], "hg (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hg"]], "ho (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ho"]], "hs (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hs"]], "i (element attribute)": [[32, "pymatgen.core.periodic_table.Element.I"]], "imolecule (class in pymatgen.core.structure)": [[32, "pymatgen.core.structure.IMolecule"]], "istructure (class in pymatgen.core.structure)": [[32, "pymatgen.core.structure.IStructure"]], "in (element attribute)": [[32, "pymatgen.core.periodic_table.Element.In"]], "interface (class in pymatgen.core.interface)": [[32, "pymatgen.core.interface.Interface"]], "ion (class in pymatgen.core.ion)": [[32, "pymatgen.core.ion.Ion"]], "ir (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ir"]], "k (element attribute)": [[32, 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[[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW"]], "lda_c_ob_pz (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ"]], "lda_c_pw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW"]], "lda_c_pw_mod (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD"]], "lda_c_pw_rpa (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA"]], "lda_c_pz (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ"]], "lda_c_pz_mod (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD"]], "lda_c_rc04 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04"]], "lda_c_rpa (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA"]], "lda_c_vwn (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN"]], "lda_c_vwn_1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1"]], "lda_c_vwn_2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2"]], "lda_c_vwn_3 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3"]], "lda_c_vwn_4 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4"]], "lda_c_vwn_rpa (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA"]], "lda_c_wigner (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER"]], "lda_c_xalpha (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA"]], "lda_c_vbh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH"]], "lda_k_lp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP"]], "lda_k_tf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF"]], "lda_x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_X"]], "lda_xc_ksdt (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT"]], "lda_xc_teter93 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93"]], "lda_xc_zlp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP"]], "lda_x_1d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D"]], "lda_x_2d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D"]], "la (element attribute)": [[32, "pymatgen.core.periodic_table.Element.La"]], "lattice (class in pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.Lattice"]], "length (in module pymatgen.core.units)": [[32, "pymatgen.core.units.Length"]], "li (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Li"]], "libxcfunc (class in pymatgen.core.libxcfunc)": [[32, "pymatgen.core.libxcfunc.LibxcFunc"]], "lr (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Lr"]], "lu (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Lu"]], "lv (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Lv"]], "mgga_c_bc95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95"]], "mgga_c_cc06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06"]], "mgga_c_cs (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS"]], "mgga_c_dldf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF"]], "mgga_c_m05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05"]], "mgga_c_m05_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X"]], "mgga_c_m06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06"]], "mgga_c_m06_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X"]], "mgga_c_m06_hf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF"]], "mgga_c_m06_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L"]], "mgga_c_m08_hx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX"]], "mgga_c_m08_so (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO"]], "mgga_c_m11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11"]], "mgga_c_m11_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L"]], "mgga_c_mn12_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L"]], "mgga_c_mn12_sx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX"]], "mgga_c_mn15 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15"]], "mgga_c_mn15_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L"]], "mgga_c_pkzb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB"]], "mgga_c_revtpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS"]], "mgga_c_scan (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN"]], "mgga_c_tpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS"]], "mgga_c_tpssloc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC"]], "mgga_c_vsxc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC"]], "mgga_xc_b97m_v (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V"]], "mgga_xc_otpss_d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D"]], "mgga_xc_tpsslyp1w (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W"]], "mgga_xc_zlp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP"]], "mgga_x_2d_prhg07 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07"]], "mgga_x_2d_prhg07_prp10 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10"]], "mgga_x_bj06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06"]], "mgga_x_bloc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC"]], "mgga_x_br89 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89"]], "mgga_x_gvt4 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4"]], "mgga_x_lta (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA"]], "mgga_x_m05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05"]], "mgga_x_m05_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X"]], "mgga_x_m06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06"]], "mgga_x_m06_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X"]], "mgga_x_m06_hf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF"]], "mgga_x_m06_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L"]], "mgga_x_m08_hx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX"]], "mgga_x_m08_so (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO"]], "mgga_x_m11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11"]], "mgga_x_m11_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L"]], "mgga_x_mbeef (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF"]], "mgga_x_mbeefvdw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW"]], "mgga_x_mk00 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00"]], "mgga_x_mk00b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B"]], "mgga_x_mn12_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L"]], "mgga_x_mn15_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L"]], "mgga_x_modtpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS"]], "mgga_x_ms0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0"]], "mgga_x_ms1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1"]], "mgga_x_ms2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2"]], "mgga_x_mvs (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS"]], "mgga_x_pkzb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB"]], "mgga_x_revtpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS"]], "mgga_x_rpp09 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09"]], "mgga_x_scan (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN"]], "mgga_x_tau_hcth (libxcfunc attribute)": [[32, 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"pymatgen.core.periodic_table.Element.electronic_structure"]], "electronic_structure (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.electronic_structure"]], "electronic_structure (elementbase property)": [[32, "id3"]], "element (species property)": [[32, "pymatgen.core.periodic_table.Species.element"]], "element_composition (composition property)": [[32, "pymatgen.core.composition.Composition.element_composition"]], "elements (composition property)": [[32, "pymatgen.core.composition.Composition.elements"]], "elements (molecularorbitals attribute)": [[32, "pymatgen.core.molecular_orbitals.MolecularOrbitals.elements"]], "extend() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.extend"]], "extract_cluster() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.extract_cluster"]], "film (interface property)": [[32, "pymatgen.core.interface.Interface.film"]], "film_indices (interface property)": [[32, "pymatgen.core.interface.Interface.film_indices"]], "film_layers (interface property)": [[32, "pymatgen.core.interface.Interface.film_layers"]], "film_sites (interface property)": [[32, "pymatgen.core.interface.Interface.film_sites"]], "film_termination (interface property)": [[32, "pymatgen.core.interface.Interface.film_termination"]], "find_all_mappings() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.find_all_mappings"]], "find_mapping() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.find_mapping"]], "find_neighbors() (in module pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.find_neighbors"]], "fit_to_structure() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.fit_to_structure"]], "fit_to_structure() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.fit_to_structure"]], "formula (composition property)": [[32, "pymatgen.core.composition.Composition.formula"]], "formula (ion property)": [[32, "pymatgen.core.ion.Ion.formula"]], "formula (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.formula"]], "frac_coords (istructure property)": [[32, "pymatgen.core.structure.IStructure.frac_coords"]], "frac_coords (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.frac_coords"]], "fractional_composition (composition property)": [[32, "pymatgen.core.composition.Composition.fractional_composition"]], "from_z() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.from_Z"]], "from_abinit_ixc() (xcfunc class method)": [[32, "pymatgen.core.xcfunc.XcFunc.from_abinit_ixc"]], "from_axis_angle_and_translation() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.from_axis_angle_and_translation"]], "from_dict() (composition class method)": [[32, "pymatgen.core.composition.Composition.from_dict"]], "from_dict() (dummyspecies class method)": [[32, "pymatgen.core.periodic_table.DummySpecies.from_dict"]], "from_dict() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.from_dict"]], "from_dict() (imolecule class method)": [[32, "pymatgen.core.structure.IMolecule.from_dict"]], "from_dict() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_dict"]], "from_dict() (interface class method)": [[32, "pymatgen.core.interface.Interface.from_dict"]], "from_dict() (ion class method)": [[32, "pymatgen.core.ion.Ion.from_dict"]], "from_dict() (lattice class method)": [[32, "pymatgen.core.lattice.Lattice.from_dict"]], "from_dict() (libxcfunc static method)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.from_dict"]], "from_dict() (magsymmop class method)": [[32, "pymatgen.core.operations.MagSymmOp.from_dict"]], "from_dict() (neighbor class method)": [[32, "pymatgen.core.structure.Neighbor.from_dict"]], "from_dict() (periodicneighbor class method)": [[32, "pymatgen.core.structure.PeriodicNeighbor.from_dict"]], "from_dict() (periodicsite class method)": [[32, "pymatgen.core.sites.PeriodicSite.from_dict"]], 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"pymatgen.core.trajectory.Trajectory.from_file"]], "from_formula() (ion class method)": [[32, "pymatgen.core.ion.Ion.from_formula"]], "from_magnetic_spacegroup() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_magnetic_spacegroup"]], "from_molecules() (trajectory class method)": [[32, "pymatgen.core.trajectory.Trajectory.from_molecules"]], "from_name() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.from_name"]], "from_name() (xcfunc class method)": [[32, "pymatgen.core.xcfunc.XcFunc.from_name"]], "from_origin_axis_angle() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.from_origin_axis_angle"]], "from_parameters() (lattice class method)": [[32, "pymatgen.core.lattice.Lattice.from_parameters"]], "from_prototype() (structure class method)": [[32, "pymatgen.core.structure.Structure.from_prototype"]], "from_rotation_and_translation() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.from_rotation_and_translation"]], "from_rotation_and_translation_and_time_reversal() (magsymmop static method)": [[32, "pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal"]], "from_row_and_group() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.from_row_and_group"]], "from_sites() (imolecule class method)": [[32, "pymatgen.core.structure.IMolecule.from_sites"]], "from_sites() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_sites"]], "from_slabs() (interface class method)": [[32, "pymatgen.core.interface.Interface.from_slabs"]], "from_spacegroup() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_spacegroup"]], "from_str() (imolecule class method)": [[32, "pymatgen.core.structure.IMolecule.from_str"]], "from_str() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_str"]], "from_str() (sitecollection class method)": [[32, "pymatgen.core.structure.SiteCollection.from_str"]], "from_string() (dummyspecies static method)": [[32, "pymatgen.core.periodic_table.DummySpecies.from_string"]], "from_string() (floatwithunit class method)": [[32, "pymatgen.core.units.FloatWithUnit.from_string"]], "from_string() (species static method)": [[32, "pymatgen.core.periodic_table.Species.from_string"]], "from_structures() (trajectory class method)": [[32, "pymatgen.core.trajectory.Trajectory.from_structures"]], "from_symmop() (magsymmop class method)": [[32, "pymatgen.core.operations.MagSymmOp.from_symmop"]], "from_type_name() (xcfunc class method)": [[32, "pymatgen.core.xcfunc.XcFunc.from_type_name"]], "from_values_indices() (tensor class method)": [[32, "pymatgen.core.tensors.Tensor.from_values_indices"]], "from_voigt() (tensor class method)": [[32, "pymatgen.core.tensors.Tensor.from_voigt"]], "from_voigt() (tensorcollection class method)": [[32, "pymatgen.core.tensors.TensorCollection.from_voigt"]], "from_weight_dict() (composition class method)": [[32, "pymatgen.core.composition.Composition.from_weight_dict"]], "from_xyz_string() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.from_xyz_string"]], "from_xyzt_string() (magsymmop static method)": [[32, "pymatgen.core.operations.MagSymmOp.from_xyzt_string"]], "full_electronic_structure (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.full_electronic_structure"]], "gamma (lattice property)": [[32, "pymatgen.core.lattice.Lattice.gamma"]], "gap (interface property)": [[32, "pymatgen.core.interface.Interface.gap"]], "generate_all_slabs() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.generate_all_slabs"]], "get_all_distances() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_all_distances"]], "get_all_neighbors() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors"]], "get_all_neighbors_old() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors_old"]], "get_all_neighbors_py() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors_py"]], "get_angle() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_angle"]], "get_atomic_fraction() (composition method)": [[32, "pymatgen.core.composition.Composition.get_atomic_fraction"]], "get_bond_length() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.get_bond_length"]], "get_bond_order() (covalentbond method)": [[32, "pymatgen.core.bonds.CovalentBond.get_bond_order"]], "get_bond_order() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.get_bond_order"]], "get_boxed_structure() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_boxed_structure"]], "get_brillouin_zone() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_brillouin_zone"]], "get_cartesian_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_cartesian_coords"]], "get_centered_molecule() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_centered_molecule"]], "get_conversion_factor() (unit method)": [[32, "pymatgen.core.units.Unit.get_conversion_factor"]], "get_covalent_bonds() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_covalent_bonds"]], "get_crystal_field_spin() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_crystal_field_spin"]], "get_d() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_d"]], "get_dihedral() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_dihedral"]], "get_distance() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_distance"]], "get_distance() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_distance"]], "get_distance() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_distance"]], "get_distance_and_image() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_distance_and_image"]], "get_el_amt_dict() (composition method)": [[32, "pymatgen.core.composition.Composition.get_el_amt_dict"]], "get_el_sp() (in module pymatgen.core.periodic_table)": [[32, "pymatgen.core.periodic_table.get_el_sp"]], "get_energy() (chemicalpotential method)": [[32, "pymatgen.core.composition.ChemicalPotential.get_energy"]], "get_frac_coords_from_lll() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_frac_coords_from_lll"]], "get_fractional_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_fractional_coords"]], "get_grouped_indices() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.get_grouped_indices"]], "get_ieee_rotation() (tensor static method)": [[32, "pymatgen.core.tensors.Tensor.get_ieee_rotation"]], "get_integer_formula_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_integer_formula_and_factor"]], "get_integer_index() (in module pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.get_integer_index"]], "get_interpolated_value() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.get_interpolated_value"]], "get_lll_frac_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_lll_frac_coords"]], "get_lll_reduced_lattice() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_lll_reduced_lattice"]], "get_miller_index_from_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_miller_index_from_coords"]], "get_miller_index_from_site_indexes() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes"]], "get_molecule() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.get_molecule"]], "get_neighbor_list() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbor_list"]], "get_neighbors() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_neighbors"]], "get_neighbors() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors"]], "get_neighbors_in_shell() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_neighbors_in_shell"]], "get_neighbors_in_shell() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors_in_shell"]], "get_neighbors_old() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors_old"]], "get_niggli_reduced_lattice() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice"]], "get_nmr_quadrupole_moment() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment"]], "get_orderings() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_orderings"]], "get_orthogonal_c_slab() (slab method)": [[32, "pymatgen.core.surface.Slab.get_orthogonal_c_slab"]], "get_points_in_sphere() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere"]], "get_points_in_sphere_old() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere_old"]], "get_points_in_sphere_py() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere_py"]], "get_points_in_spheres() (in module pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.get_points_in_spheres"]], "get_primitive_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_primitive_structure"]], "get_recp_symmetry_operation() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_recp_symmetry_operation"]], "get_reduced_composition_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_reduced_composition_and_factor"]], "get_reduced_formula_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_reduced_formula_and_factor"]], "get_reduced_formula_and_factor() (ion method)": [[32, "pymatgen.core.ion.Ion.get_reduced_formula_and_factor"]], "get_reduced_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_reduced_structure"]], "get_scaled() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.get_scaled"]], "get_shannon_radius() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_shannon_radius"]], "get_shifts_based_on_adsorbate_sites() (interface method)": [[32, "pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites"]], "get_sites_in_sphere() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_sites_in_sphere"]], "get_sites_in_sphere() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_sites_in_sphere"]], "get_slab() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.get_slab"]], "get_slab_regions() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_slab_regions"]], "get_slabs() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.get_slabs"]], "get_sorted_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_sorted_structure"]], "get_sorted_structure() (interface method)": [[32, "pymatgen.core.interface.Interface.get_sorted_structure"]], "get_sorted_structure() (slab method)": [[32, "pymatgen.core.surface.Slab.get_sorted_structure"]], "get_space_group_info() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_space_group_info"]], "get_structure() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.get_structure"]], "get_surface_sites() (slab method)": [[32, "pymatgen.core.surface.Slab.get_surface_sites"]], "get_symbol_dict() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.get_symbol_dict"]], "get_symmetric_neighbor_list() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_symmetric_neighbor_list"]], "get_symmetric_site() (slab method)": [[32, "pymatgen.core.surface.Slab.get_symmetric_site"]], "get_symmetrically_distinct_miller_indices() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_symmetrically_distinct_miller_indices"]], "get_symmetrically_equivalent_miller_indices() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_symmetrically_equivalent_miller_indices"]], "get_tasker2_slabs() (slab method)": [[32, "pymatgen.core.surface.Slab.get_tasker2_slabs"]], "get_unreconstructed_slabs() (reconstructiongenerator method)": [[32, "pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs"]], "get_uvec() (in module pymatgen.core.tensors)": [[32, "pymatgen.core.tensors.get_uvec"]], "get_vector_along_lattice_directions() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions"]], "get_voigt_dict() (tensor static method)": [[32, "pymatgen.core.tensors.Tensor.get_voigt_dict"]], "get_wigner_seitz_cell() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_wigner_seitz_cell"]], "get_wt_fraction() (composition method)": [[32, "pymatgen.core.composition.Composition.get_wt_fraction"]], "get_zmatrix() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_zmatrix"]], "ground_level (element attribute)": [[32, "pymatgen.core.periodic_table.Element.ground_level"]], "ground_level (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.ground_level"]], "ground_state_term_symbol (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol"]], "group (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.group"]], "group_by_types() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.group_by_types"]], "hexagonal() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.hexagonal"]], "hill_formula (composition property)": [[32, "pymatgen.core.composition.Composition.hill_formula"]], "hkl_transformation() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.hkl_transformation"]], "icsd_oxidation_states (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states"]], "in_plane_offset (interface property)": [[32, "pymatgen.core.interface.Interface.in_plane_offset"]], "indices_from_symbol() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.indices_from_symbol"]], "info_dict (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.info_dict"]], "insert() (molecule method)": [[32, "pymatgen.core.structure.Molecule.insert"]], "insert() (structure method)": [[32, "pymatgen.core.structure.Structure.insert"]], "interpolate() (istructure method)": [[32, "pymatgen.core.structure.IStructure.interpolate"]], "inv (squaretensor property)": [[32, "pymatgen.core.tensors.SquareTensor.inv"]], "inv_matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.inv_matrix"]], "inverse (symmop property)": [[32, "pymatgen.core.operations.SymmOp.inverse"]], "inversion() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.inversion"]], "ionic_radii (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ionic_radii"]], "ionic_radius (species property)": [[32, "pymatgen.core.periodic_table.Species.ionic_radius"]], "ionization_energies (element attribute)": [[32, "pymatgen.core.periodic_table.Element.ionization_energies"]], "ionization_energies (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.ionization_energies"]], "ionization_energy (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ionization_energy"]], "is_3d_periodic (istructure property)": [[32, "pymatgen.core.structure.IStructure.is_3d_periodic"]], "is_3d_periodic (lattice property)": [[32, "pymatgen.core.lattice.Lattice.is_3d_periodic"]], "is_actinoid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_actinoid"]], "is_alkali (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_alkali"]], "is_alkaline (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_alkaline"]], "is_already_analyzed() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.is_already_analyzed"]], "is_bonded() (covalentbond static method)": [[32, "pymatgen.core.bonds.CovalentBond.is_bonded"]], "is_c_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_c_kind"]], "is_chalcogen (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_chalcogen"]], "is_element (composition property)": [[32, "pymatgen.core.composition.Composition.is_element"]], "is_fit_to_structure() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_fit_to_structure"]], "is_fit_to_structure() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_fit_to_structure"]], "is_gga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_gga_family"]], "is_halogen (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_halogen"]], "is_hexagonal() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.is_hexagonal"]], "is_hyb_gga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family"]], "is_hyb_mgga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family"]], "is_k_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_k_kind"]], "is_lanthanoid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_lanthanoid"]], "is_lda_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_lda_family"]], "is_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_metal"]], "is_metalloid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_metalloid"]], "is_mgga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family"]], "is_noble_gas (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_noble_gas"]], "is_ordered (site property)": [[32, "pymatgen.core.sites.Site.is_ordered"]], "is_ordered (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.is_ordered"]], "is_orthogonal (lattice property)": [[32, "pymatgen.core.lattice.Lattice.is_orthogonal"]], "is_periodic_image() (periodicsite method)": [[32, "pymatgen.core.sites.PeriodicSite.is_periodic_image"]], "is_polar() (slab method)": [[32, "pymatgen.core.surface.Slab.is_polar"]], "is_post_transition_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_post_transition_metal"]], "is_quadrupolar (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_quadrupolar"]], "is_rare_earth_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal"]], "is_rotation() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.is_rotation"]], "is_symmetric() (slab method)": [[32, "pymatgen.core.surface.Slab.is_symmetric"]], "is_symmetric() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_symmetric"]], "is_symmetric() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_symmetric"]], "is_transition_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_transition_metal"]], "is_valid() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.is_valid"]], "is_valid_symbol() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.is_valid_symbol"]], "is_voigt_symmetric() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_voigt_symmetric"]], "is_voigt_symmetric() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_voigt_symmetric"]], "is_x_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_x_kind"]], "is_xc_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind"]], "items() (tensormapping method)": [[32, "pymatgen.core.tensors.TensorMapping.items"]], "iupac_formula (composition property)": [[32, "pymatgen.core.composition.Composition.iupac_formula"]], "iupac_ordering (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.iupac_ordering"]], "kb (in module pymatgen.core.units)": [[32, "pymatgen.core.units.kb"]], "label_termination() (in module pymatgen.core.interface)": [[32, "pymatgen.core.interface.label_termination"]], "labels (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.labels"]], "lattice (istructure property)": [[32, "pymatgen.core.structure.IStructure.lattice"]], "lattice (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.lattice"]], "lattice (structure property)": [[32, "pymatgen.core.structure.Structure.lattice"]], "length (covalentbond property)": [[32, "pymatgen.core.bonds.CovalentBond.length"]], "lengths (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lengths"]], "liquid_range (element attribute)": [[32, "pymatgen.core.periodic_table.Element.liquid_range"]], "liquid_range (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.liquid_range"]], "lll_inverse (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_inverse"]], "lll_mapping (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_mapping"]], "lll_matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_matrix"]], "lll_reduce (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.lll_reduce"]], "long_name (element attribute)": [[32, "pymatgen.core.periodic_table.Element.long_name"]], "long_name (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.long_name"]], "lorentzian() (in module pymatgen.core.spectrum)": [[32, "pymatgen.core.spectrum.lorentzian"]], "make_supercell() (structure method)": [[32, "pymatgen.core.structure.Structure.make_supercell"]], "matches() (istructure method)": [[32, "pymatgen.core.structure.IStructure.matches"]], "matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.matrix"]], "max_electronegativity() (molecularorbitals method)": [[32, "pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity"]], "max_oxidation_state (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.max_oxidation_state"]], "melting_point (element attribute)": [[32, "pymatgen.core.periodic_table.Element.melting_point"]], "melting_point (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.melting_point"]], "mendeleev_no (element attribute)": [[32, "pymatgen.core.periodic_table.Element.mendeleev_no"]], "mendeleev_no (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.mendeleev_no"]], "merge_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.merge_sites"]], "metallic_radius (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.metallic_radius"]], "metric_tensor (lattice property)": [[32, "pymatgen.core.lattice.Lattice.metric_tensor"]], "miller_index (slab attribute)": [[32, "pymatgen.core.surface.Slab.miller_index"]], "miller_index (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.miller_index"]], "miller_index_from_sites() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.miller_index_from_sites"]], "min_oxidation_state (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.min_oxidation_state"]], "min_slab_size (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.min_slab_size"]], "min_vac_size (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.min_vac_size"]], "mineral_hardness (element attribute)": [[32, "pymatgen.core.periodic_table.Element.mineral_hardness"]], "mineral_hardness (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.mineral_hardness"]], "molar_volume (element attribute)": [[32, "pymatgen.core.periodic_table.Element.molar_volume"]], "molar_volume (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.molar_volume"]], "monoclinic() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.monoclinic"]], "move_to_other_side() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.move_to_other_side"]], "name() (xcfunc method)": [[32, "pymatgen.core.xcfunc.XcFunc.name"]], "nelectrons (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.nelectrons"]], "nmr_quadrupole_moment (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment"]], "nonstoichiometric_symmetrized_slab() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab"]], "norm() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.norm"]], "normal (slab property)": [[32, "pymatgen.core.surface.Slab.normal"]], "normalize() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.normalize"]], "ntypesp (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.ntypesp"]], "num_atoms (composition property)": [[32, "pymatgen.core.composition.Composition.num_atoms"]], "num_sites (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.num_sites"]], "number (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.number"]], "obj_with_unit() (in module pymatgen.core.units)": [[32, "pymatgen.core.units.obj_with_unit"]], "obtain_all_bond_lengths() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.obtain_all_bond_lengths"]], "obtain_band_edges() (molecularorbitals method)": [[32, "pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges"]], "operate() (symmop method)": [[32, "pymatgen.core.operations.SymmOp.operate"]], "operate_magmom() (magsymmop method)": [[32, "pymatgen.core.operations.MagSymmOp.operate_magmom"]], "operate_multi() (symmop method)": [[32, "pymatgen.core.operations.SymmOp.operate_multi"]], "oriented_unit_cell (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.oriented_unit_cell"]], "orthorhombic() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.orthorhombic"]], "oxi_prob (composition attribute)": [[32, "pymatgen.core.composition.Composition.oxi_prob"]], "oxi_state (dummyspecies attribute)": [[32, "pymatgen.core.periodic_table.DummySpecies.oxi_state"]], "oxi_state (dummyspecies property)": [[32, "id2"]], "oxi_state (species property)": [[32, "pymatgen.core.periodic_table.Species.oxi_state"]], "oxi_state_guesses() (composition method)": [[32, "pymatgen.core.composition.Composition.oxi_state_guesses"]], "oxi_state_guesses() (ion method)": [[32, "pymatgen.core.ion.Ion.oxi_state_guesses"]], "oxidation_states (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.oxidation_states"]], "parameters (lattice property)": [[32, "pymatgen.core.lattice.Lattice.parameters"]], "parent (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.parent"]], "pbc (istructure property)": [[32, "pymatgen.core.structure.IStructure.pbc"]], "pbc (lattice property)": [[32, "pymatgen.core.lattice.Lattice.pbc"]], "perturb() (molecule method)": [[32, "pymatgen.core.structure.Molecule.perturb"]], "perturb() (structure method)": [[32, "pymatgen.core.structure.Structure.perturb"]], "poissons_ratio (element attribute)": [[32, "pymatgen.core.periodic_table.Element.poissons_ratio"]], "poissons_ratio (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.poissons_ratio"]], "polar_decomposition() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.polar_decomposition"]], "populate() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.populate"]], "position_atol (site attribute)": [[32, "pymatgen.core.sites.Site.position_atol"]], "principal_invariants (squaretensor property)": [[32, "pymatgen.core.tensors.SquareTensor.principal_invariants"]], "print_periodic_table() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.print_periodic_table"]], "project() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.project"]], "properties (neighbor attribute)": [[32, "pymatgen.core.structure.Neighbor.properties"]], "properties (periodicneighbor attribute)": [[32, "pymatgen.core.structure.PeriodicNeighbor.properties"]], "properties (species property)": [[32, "pymatgen.core.periodic_table.Species.properties"]], "pymatgen.core": [[32, "module-pymatgen.core"]], "pymatgen.core.bonds": [[32, "module-pymatgen.core.bonds"]], "pymatgen.core.composition": [[32, "module-pymatgen.core.composition"]], "pymatgen.core.interface": [[32, "module-pymatgen.core.interface"]], "pymatgen.core.ion": [[32, "module-pymatgen.core.ion"]], "pymatgen.core.lattice": [[32, "module-pymatgen.core.lattice"]], "pymatgen.core.libxcfunc": [[32, "module-pymatgen.core.libxcfunc"]], "pymatgen.core.molecular_orbitals": [[32, "module-pymatgen.core.molecular_orbitals"]], "pymatgen.core.operations": [[32, "module-pymatgen.core.operations"]], "pymatgen.core.periodic_table": [[32, "module-pymatgen.core.periodic_table"]], "pymatgen.core.sites": [[32, "module-pymatgen.core.sites"]], "pymatgen.core.spectrum": [[32, "module-pymatgen.core.spectrum"]], "pymatgen.core.structure": [[32, "module-pymatgen.core.structure"]], "pymatgen.core.surface": [[32, "module-pymatgen.core.surface"]], "pymatgen.core.tensors": [[32, "module-pymatgen.core.tensors"]], "pymatgen.core.trajectory": [[32, "module-pymatgen.core.trajectory"]], "pymatgen.core.units": [[32, "module-pymatgen.core.units"]], "pymatgen.core.xcfunc": [[32, "module-pymatgen.core.xcfunc"]], "ranked_compositions_from_indeterminate_formula() (composition static method)": [[32, "pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula"]], "ranks (tensorcollection property)": [[32, "pymatgen.core.tensors.TensorCollection.ranks"]], "reciprocal_lattice (lattice property)": [[32, "pymatgen.core.lattice.Lattice.reciprocal_lattice"]], "reciprocal_lattice_crystallographic (lattice property)": [[32, "pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic"]], "reduce_formula() (in module pymatgen.core.composition)": [[32, "pymatgen.core.composition.reduce_formula"]], "reduced_composition (composition property)": [[32, "pymatgen.core.composition.Composition.reduced_composition"]], "reduced_formula (composition property)": [[32, "pymatgen.core.composition.Composition.reduced_formula"]], "reduced_formula (ion property)": [[32, "pymatgen.core.ion.Ion.reduced_formula"]], "refine_rotation() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.refine_rotation"]], "reflection() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.reflection"]], "reflectivity (element attribute)": [[32, "pymatgen.core.periodic_table.Element.reflectivity"]], "reflectivity (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.reflectivity"]], "refractive_index (element attribute)": [[32, "pymatgen.core.periodic_table.Element.refractive_index"]], "refractive_index (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.refractive_index"]], "relax() (molecule method)": [[32, "pymatgen.core.structure.Molecule.relax"]], "relax() (structure method)": [[32, "pymatgen.core.structure.Structure.relax"]], "remove_charges() (composition method)": [[32, "pymatgen.core.composition.Composition.remove_charges"]], "remove_oxidation_states() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_oxidation_states"]], "remove_site_property() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_site_property"]], "remove_sites() (molecule method)": [[32, "pymatgen.core.structure.Molecule.remove_sites"]], "remove_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.remove_sites"]], "remove_species() (molecule method)": [[32, "pymatgen.core.structure.Molecule.remove_species"]], "remove_species() (structure method)": [[32, "pymatgen.core.structure.Structure.remove_species"]], "remove_spin() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_spin"]], "repair_broken_bonds() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.repair_broken_bonds"]], "replace() (composition method)": [[32, "pymatgen.core.composition.Composition.replace"]], "replace() (structure method)": [[32, "pymatgen.core.structure.Structure.replace"]], "replace_species() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.replace_species"]], "rhombohedral() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.rhombohedral"]], "rigidity_modulus (element attribute)": [[32, "pymatgen.core.periodic_table.Element.rigidity_modulus"]], "rigidity_modulus (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.rigidity_modulus"]], "rotate() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.rotate"]], "rotate() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.rotate"]], "rotate_sites() (molecule method)": [[32, "pymatgen.core.structure.Molecule.rotate_sites"]], "rotate_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.rotate_sites"]], "rotation_matrix (symmop property)": [[32, "pymatgen.core.operations.SymmOp.rotation_matrix"]], "rotoreflection() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.rotoreflection"]], "round() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.round"]], "round() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.round"]], "row (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.row"]], "scale() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.scale"]], "scale_factor (slab attribute)": [[32, "pymatgen.core.surface.Slab.scale_factor"]], "scale_lattice() (structure method)": [[32, "pymatgen.core.structure.Structure.scale_lattice"]], "selling_dist() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.selling_dist"]], "selling_vector (lattice property)": [[32, "pymatgen.core.lattice.Lattice.selling_vector"]], "set_charge() (structure method)": [[32, "pymatgen.core.structure.Structure.set_charge"]], "set_charge_and_spin() (molecule method)": [[32, "pymatgen.core.structure.Molecule.set_charge_and_spin"]], "shift (slab attribute)": [[32, "pymatgen.core.surface.Slab.shift"]], "site_properties (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.site_properties"]], "sites (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.sites"]], "sites (istructure property)": [[32, "pymatgen.core.structure.IStructure.sites"]], "sites (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.sites"]], "slab_scale_factor (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.slab_scale_factor"]], "slabgen_params (reconstructiongenerator attribute)": [[32, "pymatgen.core.surface.ReconstructionGenerator.slabgen_params"]], "smear() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.smear"]], "sort() (structure method)": [[32, "pymatgen.core.structure.Structure.sort"]], "special_formulas (composition attribute)": [[32, "pymatgen.core.composition.Composition.special_formulas"]], "specie (site property)": [[32, "pymatgen.core.sites.Site.specie"]], "species (site property)": [[32, "pymatgen.core.sites.Site.species"]], "species (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.species"]], "species_and_occu (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.species_and_occu"]], "species_string (site property)": [[32, "pymatgen.core.sites.Site.species_string"]], "spin (species property)": [[32, "pymatgen.core.periodic_table.Species.spin"]], "spin_multiplicity (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.spin_multiplicity"]], "structure_transform() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.structure_transform"]], "substitute() (molecule method)": [[32, "pymatgen.core.structure.Molecule.substitute"]], "substitute() (structure method)": [[32, "pymatgen.core.structure.Structure.substitute"]], "substrate (interface property)": [[32, "pymatgen.core.interface.Interface.substrate"]], "substrate_indices (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_indices"]], "substrate_layers (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_layers"]], "substrate_sites (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_sites"]], "substrate_termination (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_termination"]], "superconduction_temperature (element attribute)": [[32, "pymatgen.core.periodic_table.Element.superconduction_temperature"]], 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"vacuum_over_film (interface property)": [[32, "pymatgen.core.interface.Interface.vacuum_over_film"]], "valence (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.valence"]], "valid (composition property)": [[32, "pymatgen.core.composition.Composition.valid"]], "values() (tensormapping method)": [[32, "pymatgen.core.tensors.TensorMapping.values"]], "van_der_waals_radius (element attribute)": [[32, "pymatgen.core.periodic_table.Element.van_der_waals_radius"]], "van_der_waals_radius (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.van_der_waals_radius"]], "velocity_of_sound (element attribute)": [[32, "pymatgen.core.periodic_table.Element.velocity_of_sound"]], "velocity_of_sound (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.velocity_of_sound"]], "vickers_hardness (element attribute)": [[32, "pymatgen.core.periodic_table.Element.vickers_hardness"]], "vickers_hardness (elementbase attribute)": [[32, 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pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator"]], "bztplotter (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter"]], "bzttransportproperties (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties"]], "cohp (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.Cohp"]], "cohpplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter"]], "completecohp (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp"]], "completedos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.CompleteDos"]], "dos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.DOS"], [33, "pymatgen.electronic_structure.dos.Dos"]], "dosplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter"]], "fermidos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.FermiDos"]], "icohpcollection (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection"]], "icohpvalue (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue"]], "kpoint (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint"]], "lobsterbandstructuresymmline (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"]], "lobstercompletedos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos"]], "magmom (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Magmom"]], "orbital (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Orbital"]], "orbitaltype (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.OrbitalType"]], "spin (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Spin"]], "vasprunbsloader (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader"]], "vasprunloader (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader"]], "xlabel (dos attribute)": [[33, "pymatgen.electronic_structure.dos.DOS.XLABEL"]], "ylabel (dos attribute)": [[33, "pymatgen.electronic_structure.dos.DOS.YLABEL"]], "a (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.a"]], "add_bs() (bsplotter method)": [[33, 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"pymatgen.electronic_structure.cohp.IcohpValue.are_cobis"]], "are_cobis (icohpvalue property)": [[33, "id3"]], "are_collinear() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.are_collinear"]], "are_coops (icohpcollection attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.are_coops"]], "are_coops (icohpcollection property)": [[33, "id1"]], "are_coops (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.are_coops"]], "are_coops (icohpvalue property)": [[33, "id4"]], "as_dict() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.as_dict"]], "as_dict() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict"]], "as_dict() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict"]], "as_dict() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict"]], "as_dict() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.as_dict"]], "as_dict() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.as_dict"]], "as_dict() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.as_dict"]], "as_dict() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.as_dict"]], "as_dict() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.as_dict"]], "as_dict() (kpoint method)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.as_dict"]], "as_dict() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict"]], "b (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.b"]], "bandana() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.bandana"]], "bandana() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.bandana"]], "bandana() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.bandana"]], "bands (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.bands"]], "bs (boltztraprunner property)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs"]], "bs_plot_data() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data"]], "c (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.c"]], "cart_coords (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords"]], "check_acc_bzt_bands() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands"]], "compare_sym_bands() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.compare_sym_bands"]], "compute_properties_doping() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.compute_properties_doping"]], "d (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.d"]], "down (spin attribute)": [[33, "pymatgen.electronic_structure.core.Spin.down"]], "dx2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dx2"]], "dxy (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dxy"]], "dxz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dxz"]], "dyz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dyz"]], "dz2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dz2"]], "efermi (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.efermi"]], "eta_from_seebeck() (in module 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"pymatgen.electronic_structure.core.Orbital.f_3"]], "fold_point() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.fold_point"]], "fp_to_dict() (completedos static method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict"]], "frac_coords (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords"]], "from_dict() (bandstructure class method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.from_dict"]], "from_dict() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict"]], "from_dict() (cohp class method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.from_dict"]], "from_dict() (completecohp class method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.from_dict"]], "from_dict() (completedos class method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.from_dict"]], "from_dict() (dos class method)": 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"pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files"]], "from_global_moment_and_saxis() (magmom class method)": [[33, "pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis"]], "from_moment_relative_to_crystal_axes() (magmom class method)": [[33, "pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes"]], "from_old_dict() (bandstructure class method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict"]], "from_old_dict() (lobsterbandstructuresymmline class method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict"]], "get_00t_magmom_with_xyz_saxis() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis"]], "get_average_eff_mass() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass"]], "get_band_center() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_center"]], "get_band_filling() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_filling"]], "get_band_gap() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap"]], "get_band_kurtosis() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis"]], "get_band_skewness() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness"]], "get_band_structure() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_band_structure"]], "get_band_width() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_width"]], "get_branch() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch"]], "get_carrier_concentration() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration"]], "get_cbm() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm"]], "get_cbm_vbm() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_cbm_vbm"], [33, "pymatgen.electronic_structure.dos.Dos.get_cbm_vbm"]], "get_cohp() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_cohp"]], "get_cohp_by_label() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label"]], "get_cohp_dict() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict"]], "get_complete_dos() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos"]], "get_complexity_factor() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor"]], "get_conductivity() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity"]], "get_consistent_set_and_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis"]], "get_densities() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_densities"]], "get_direct_band_gap() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap"]], "get_direct_band_gap_dict() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict"]], "get_doping() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_doping"]], "get_dos() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_dos"]], "get_dos_dict() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict"]], "get_dos_fp() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp"]], "get_dos_fp_similarity() (completedos static method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity"]], "get_element_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_element_dos"]], "get_element_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos"]], "get_element_spd_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos"]], "get_elt_projected_plots() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots"]], "get_elt_projected_plots_color() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color"]], "get_equivalent_kpoints() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints"]], "get_extreme() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme"]], "get_fermi() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_fermi"]], "get_fermi_interextrapolated() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated"]], "get_gap() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_gap"], [33, "pymatgen.electronic_structure.dos.Dos.get_gap"]], "get_hall_carrier_concentration() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration"]], "get_hilbert_transform() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform"]], "get_icohp() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_icohp"]], "get_icohp_by_label() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label"]], "get_icohp_dict_by_bondlengths() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths"]], "get_icohp_dict_of_site() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site"]], "get_integrated_cohp_in_energy_range() (in module pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range"]], "get_interpolated_gap() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_interpolated_gap"], [33, "pymatgen.electronic_structure.dos.Dos.get_interpolated_gap"]], "get_interpolated_value() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value"]], "get_interpolated_value() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_interpolated_value"]], "get_kpoint_degeneracy() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy"]], "get_lattvec() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_lattvec"]], "get_lattvec() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_lattvec"]], "get_lattvec() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_lattvec"]], "get_moment() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_moment"]], "get_moment_relative_to_crystal_axes() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes"]], "get_mu_bounds() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds"]], "get_n_moment() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_n_moment"]], "get_normalized() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_normalized"]], "get_orbital_resolved_cohp() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp"]], "get_partial_doses() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_partial_doses"]], "get_plot() (bsdosplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot"]], "get_plot() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_plot"]], "get_plot() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.get_plot"]], "get_plot() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.get_plot"]], "get_power_factor() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor"]], "get_projected_plots_dots() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots"]], "get_projected_plots_dots_patom_pmorb() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb"]], "get_projection_on_elements() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements"]], "get_projection_on_elements() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements"]], "get_projections_on_elements_and_orbitals() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals"]], "get_projections_on_elements_and_orbitals() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals"]], "get_reconstructed_band_structure() (in module pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure"]], "get_seebeck() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck"]], "get_seebeck_eff_mass() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass"]], "get_site_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_dos"]], "get_site_orbital_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos"]], "get_site_orbital_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos"]], "get_site_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos"]], "get_site_t2g_eg_resolved_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos"]], "get_site_t2g_eg_resolved_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos"]], "get_smeared_densities() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_smeared_densities"]], "get_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos"]], "get_spd_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos"]], "get_suggested_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_suggested_saxis"]], "get_summed_cohp_by_label_and_orbital_list() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list"]], "get_summed_cohp_by_label_list() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list"]], "get_summed_icohp_by_label_list() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list"]], "get_sym_eq_kpoints() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints"]], "get_symm_bands() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands"]], "get_thermal_conductivity() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity"]], "get_ticks() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_ticks"]], "get_ticks_old() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old"]], "get_upper_band_edge() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge"]], "get_vbm() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm"]], "get_volume() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_volume"]], "get_volume() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_volume"]], "get_volume() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_volume"]], "get_xyz_magmom_with_001_saxis() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis"]], "get_zt() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt"]], "global_moment (magmom property)": [[33, "pymatgen.electronic_structure.core.Magmom.global_moment"]], "has_antibnd_states_below_efermi() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi"]], "have_consistent_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.have_consistent_saxis"]], "icohp (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohp"]], "icohp (icohpvalue property)": [[33, "id5"]], "icohpvalue() (icohpvalue method)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue"]], "icohpvalue_orbital() (icohpvalue method)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital"]], "is_metal() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.is_metal"]], "is_spin_polarized (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized"]], "is_spin_polarized (icohpcollection attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized"]], "is_spin_polarized (icohpcollection property)": [[33, "id2"]], "is_spin_polarized (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized"]], "label (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.label"]], "lattice (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.lattice"]], "lattice_rec (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec"]], "load() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.load"]], "load() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.load"]], "merge_up_down_doses() (in module pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.merge_up_down_doses"]], "nb_bands (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands"]], "nelec (boltztraprunner property)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec"]], "num_bonds (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.num_bonds"]], "num_bonds (icohpvalue property)": [[33, "id6"]], "orbital_type (orbital property)": [[33, "pymatgen.electronic_structure.core.Orbital.orbital_type"]], "p (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.p"]], "parse_cond_and_hall() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall"]], "parse_intrans() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans"]], "parse_outputtrans() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans"]], "parse_struct() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct"]], "parse_transdos() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos"]], "pdos (completedos attribute)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.pdos"]], "plot_bands() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_bands"]], "plot_brillouin() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin"]], "plot_brillouin_zone() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_brillouin_zone"]], "plot_brillouin_zone_from_kpath() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath"]], "plot_carriers() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers"]], "plot_compare() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.plot_compare"]], "plot_complexity_factor_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu"]], "plot_conductivity_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop"]], "plot_conductivity_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu"]], "plot_conductivity_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp"]], "plot_dos() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos"]], "plot_dos() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_dos"]], "plot_eff_mass_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop"]], "plot_eff_mass_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp"]], "plot_ellipsoid() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_ellipsoid"]], "plot_fermi_surface() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_fermi_surface"]], "plot_hall_carriers() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers"]], "plot_labels() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_labels"]], "plot_lattice_vectors() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_lattice_vectors"]], "plot_path() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_path"]], "plot_points() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_points"]], "plot_power_factor_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop"]], "plot_power_factor_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu"]], "plot_power_factor_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp"]], "plot_props() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_props"]], "plot_seebeck_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop"]], "plot_seebeck_eff_mass_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu"]], "plot_seebeck_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu"]], "plot_seebeck_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp"]], "plot_wigner_seitz() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_wigner_seitz"]], "plot_zt_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop"]], "plot_zt_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu"]], "plot_zt_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp"]], "projection (magmom property)": [[33, "pymatgen.electronic_structure.core.Magmom.projection"]], "projections (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.projections"]], "px (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.px"]], "py (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.py"]], "pymatgen.electronic_structure": [[33, "module-pymatgen.electronic_structure"]], "pymatgen.electronic_structure.bandstructure": [[33, "module-pymatgen.electronic_structure.bandstructure"]], "pymatgen.electronic_structure.boltztrap": [[33, "module-pymatgen.electronic_structure.boltztrap"]], "pymatgen.electronic_structure.boltztrap2": [[33, "module-pymatgen.electronic_structure.boltztrap2"]], "pymatgen.electronic_structure.cohp": [[33, "module-pymatgen.electronic_structure.cohp"]], "pymatgen.electronic_structure.core": [[33, "module-pymatgen.electronic_structure.core"]], "pymatgen.electronic_structure.dos": [[33, "module-pymatgen.electronic_structure.dos"]], "pymatgen.electronic_structure.plotter": [[33, "module-pymatgen.electronic_structure.plotter"]], "pz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.pz"]], "read_cube_file() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.read_cube_file"]], "run() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run"]], "s (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.s"]], "s (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.s"]], "save() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.save"]], "save() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.save"]], "save_plot() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.save_plot"]], "save_plot() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.save_plot"]], "save_plot() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.save_plot"]], "seebeck_eff_mass_from_carr() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr"]], "seebeck_eff_mass_from_seebeck_carr() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr"]], "seebeck_spb() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_spb"]], "set_upper_lower_bands() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.set_upper_lower_bands"]], "show() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.show"]], "show() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.show"]], "show() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.show"]], "spin_polarization (completedos property)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.spin_polarization"]], "structure (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.structure"]], "structure (completedos attribute)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.structure"]], "summed_icohp (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp"]], "summed_orbital_icohp (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp"]], "up (spin attribute)": [[33, "pymatgen.electronic_structure.core.Spin.up"]], "write_def() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def"]], "write_energy() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy"]], "write_input() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input"]], "write_intrans() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans"]], "write_proj() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj"]], "write_struct() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct"]], "anioncorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.AnionCorrection"]], "aqueouscorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.AqueousCorrection"]], "compatibility (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.Compatibility"]], "compatibilityerror": [[34, "pymatgen.entries.compatibility.CompatibilityError"]], "compositionenergyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment"]], "computedentry (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ComputedEntry"]], "computedstructureentry (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry"]], "constantenergyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ConstantEnergyAdjustment"]], "correction (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.Correction"]], "correctioncalculator (class in pymatgen.entries.correction_calculator)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator"]], "correctionslist (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.CorrectionsList"]], "energyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment"]], "entry (class in pymatgen.entries)": [[34, "pymatgen.entries.Entry"]], "entryset (class in pymatgen.entries.entry_tools)": [[34, "pymatgen.entries.entry_tools.EntrySet"]], "expentry (class in pymatgen.entries.exp_entries)": [[34, 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"pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility"]], "materialsprojectcompatibility (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.MaterialsProjectCompatibility"]], "materialsprojectdftmixingscheme (class in pymatgen.entries.mixing_scheme)": [[34, "pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme"]], "potcarcorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.PotcarCorrection"]], "temperatureenergyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.TemperatureEnergyAdjustment"]], "ucorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.UCorrection"]], "add() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.add"]], "as_dict() (computedentry method)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.as_dict"]], "as_dict() (computedstructureentry method)": [[34, 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"pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files"]], "copy() (computedentry method)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.copy"]], "copy() (computedstructureentry method)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry.copy"]], "correct_entry() (correction method)": [[34, "pymatgen.entries.compatibility.Correction.correct_entry"]], "correction (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.correction"]], "correction_per_atom (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom"]], "correction_uncertainty (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty"]], "correction_uncertainty_per_atom (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom"]], "corrections (correctioncalculator attribute)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.corrections"]], "corrections_dict (correctioncalculator attribute)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict"]], "corrections_std_error (correctioncalculator attribute)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error"]], "discard() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.discard"]], "display_entries() (materialsprojectdftmixingscheme static method)": [[34, "pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries"]], "energy (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.energy"]], "energy (entry property)": [[34, "pymatgen.entries.Entry.energy"]], "energy_per_atom (entry property)": [[34, "pymatgen.entries.Entry.energy_per_atom"]], "exp_compounds (correctioncalculator attribute)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds"]], "explain (compositionenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain"]], "explain (constantenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain"]], "explain (energyadjustment property)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment.explain"]], "explain (temperatureenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain"]], "explain() (compatibility static method)": [[34, "pymatgen.entries.compatibility.Compatibility.explain"]], "explain() (correctionslist method)": [[34, "pymatgen.entries.compatibility.CorrectionsList.explain"]], "from_csv() (entryset class method)": [[34, "pymatgen.entries.entry_tools.EntrySet.from_csv"]], "from_dict() (computedentry class method)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.from_dict"]], "from_dict() (computedstructureentry class method)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict"]], "from_dict() (expentry class method)": [[34, "pymatgen.entries.exp_entries.ExpEntry.from_dict"]], "from_dict() (gibbscomputedstructureentry class method)": [[34, "pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict"]], "from_entries() (gibbscomputedstructureentry class method)": [[34, "pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries"]], "from_pd() (gibbscomputedstructureentry class method)": [[34, "pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd"]], "get_adjustments() (compatibility method)": [[34, "pymatgen.entries.compatibility.Compatibility.get_adjustments"]], "get_adjustments() (correctionslist method)": [[34, "pymatgen.entries.compatibility.CorrectionsList.get_adjustments"]], "get_adjustments() (materialsprojectdftmixingscheme method)": [[34, "pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments"]], "get_correction() (correction method)": [[34, "pymatgen.entries.compatibility.Correction.get_correction"]], "get_correction() (potcarcorrection method)": [[34, "pymatgen.entries.compatibility.PotcarCorrection.get_correction"]], "get_corrections_dict() (correctionslist method)": [[34, "pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict"]], "get_explanation_dict() (correctionslist method)": [[34, "pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict"]], "get_mixing_state_data() (materialsprojectdftmixingscheme method)": [[34, "pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data"]], "get_subset_in_chemsys() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys"]], "gf_sisso() (gibbscomputedstructureentry method)": [[34, "pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso"]], "graph_residual_error() (correctioncalculator method)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error"]], "graph_residual_error_per_species() (correctioncalculator method)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species"]], "ground_states (entryset property)": [[34, "pymatgen.entries.entry_tools.EntrySet.ground_states"]], "group_entries_by_composition() (in module pymatgen.entries.entry_tools)": [[34, "pymatgen.entries.entry_tools.group_entries_by_composition"]], "group_entries_by_structure() (in module pymatgen.entries.entry_tools)": [[34, "pymatgen.entries.entry_tools.group_entries_by_structure"]], "is_element (entry property)": [[34, "pymatgen.entries.Entry.is_element"]], "is_ground_state() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.is_ground_state"]], "make_yaml() (correctioncalculator method)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml"]], "normalize() (compositionenergyadjustment method)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize"]], "normalize() (computedentry method)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.normalize"]], "normalize() (computedstructureentry method)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry.normalize"]], "normalize() (constantenergyadjustment method)": [[34, "pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize"]], "normalize() (energyadjustment method)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment.normalize"]], "normalize() (entry method)": [[34, "pymatgen.entries.Entry.normalize"]], "normalize() (temperatureenergyadjustment method)": [[34, "pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize"]], "process_entries() (compatibility method)": [[34, "pymatgen.entries.compatibility.Compatibility.process_entries"]], "process_entries() (materialsprojectdftmixingscheme method)": [[34, "pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries"]], "process_entry() (compatibility method)": [[34, "pymatgen.entries.compatibility.Compatibility.process_entry"]], "pymatgen.entries": [[34, "module-pymatgen.entries"]], "pymatgen.entries.compatibility": [[34, "module-pymatgen.entries.compatibility"]], "pymatgen.entries.computed_entries": [[34, "module-pymatgen.entries.computed_entries"]], "pymatgen.entries.correction_calculator": [[34, "module-pymatgen.entries.correction_calculator"]], "pymatgen.entries.entry_tools": [[34, "module-pymatgen.entries.entry_tools"]], "pymatgen.entries.exp_entries": [[34, "module-pymatgen.entries.exp_entries"]], "pymatgen.entries.mixing_scheme": [[34, "module-pymatgen.entries.mixing_scheme"]], "remove_non_ground_states() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states"]], "species (correctioncalculator attribute)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator.species"]], "structure (computedstructureentry property)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry.structure"]], "to_csv() (entryset method)": [[34, "pymatgen.entries.entry_tools.EntrySet.to_csv"]], "uncertainty (compositionenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty"]], "uncertainty (energyadjustment property)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty"]], "uncertainty (temperatureenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty"]], "uncorrected_energy (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy"]], "uncorrected_energy_per_atom (computedentry property)": [[34, "pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom"]], "value (compositionenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value"]], "value (energyadjustment property)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment.value"]], "value (temperatureenergyadjustment property)": [[34, "pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value"]], "cod (class in pymatgen.ext.cod)": [[35, "pymatgen.ext.cod.COD"]], "ggau_def (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_DEF"]], "ggau_line (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_LINE"]], "ggau_opt (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_OPT"]], "ggau_static (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_STATIC"]], "ggau_static_diel (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_STATIC_DIEL"]], "ggau_uniform (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGAU_UNIFORM"]], "gga_def (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_DEF"]], "gga_line (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_LINE"]], "gga_opt (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_OPT"]], "gga_static (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_STATIC"]], "gga_static_diel (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_STATIC_DIEL"]], "gga_uniform (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.GGA_UNIFORM"]], "lda_static_diel (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.LDA_STATIC_DIEL"]], "mpresterror": [[35, "pymatgen.ext.matproj.MPRestError"]], "mprester (class in pymatgen.ext.matproj)": [[35, "pymatgen.ext.matproj.MPRester"]], "optimaderester (class in pymatgen.ext.optimade)": [[35, "pymatgen.ext.optimade.OptimadeRester"]], "provider (class in pymatgen.ext.optimade)": [[35, "pymatgen.ext.optimade.Provider"]], "scan_opt (tasktype attribute)": [[35, "pymatgen.ext.matproj.TaskType.SCAN_OPT"]], "tasktype (class in pymatgen.ext.matproj)": [[35, "pymatgen.ext.matproj.TaskType"]], "aliases (optimaderester attribute)": [[35, "pymatgen.ext.optimade.OptimadeRester.aliases"]], "base_url (provider attribute)": [[35, "pymatgen.ext.optimade.Provider.base_url"]], "describe() (optimaderester method)": [[35, "pymatgen.ext.optimade.OptimadeRester.describe"]], "description (provider attribute)": [[35, "pymatgen.ext.optimade.Provider.description"]], "get_chunks() (in module pymatgen.ext.matproj)": [[35, "pymatgen.ext.matproj.get_chunks"]], "get_cod_ids() (cod method)": [[35, "pymatgen.ext.cod.COD.get_cod_ids"]], "get_snls() (optimaderester method)": [[35, "pymatgen.ext.optimade.OptimadeRester.get_snls"]], "get_snls_with_filter() (optimaderester method)": [[35, "pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter"]], "get_structure_by_formula() (cod method)": [[35, 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"pymatgen.io.abinit.inputs.ShiftMode.GammaCentered"]], "hilberttransform (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.HilbertTransform"]], "hint (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.Hint"]], "ionmov_default (relaxationmethod attribute)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT"]], "inputvariable (class in pymatgen.io.abinit.variable)": [[37, "pymatgen.io.abinit.variable.InputVariable"]], "ksampling (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.KSampling"]], "ksamplingmodes (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.KSamplingModes"]], "modeldielectricfunction (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.ModelDielectricFunction"]], "monkhorstpack (shiftmode attribute)": [[37, "pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack"]], "no_default (class in pymatgen.io.abinit.netcdf)": [[37, "pymatgen.io.abinit.netcdf.NO_DEFAULT"]], "numeric_fields (abinittimersection attribute)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS"]], "ncabinitheader (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader"]], "ncabinitpseudo (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo"]], "ncpseudo (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.NcPseudo"]], "netcdfreader (class in pymatgen.io.abinit.netcdf)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader"]], "optcell_default (relaxationmethod attribute)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT"]], "onesymmetric (shiftmode attribute)": [[37, "pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric"]], "ppmodel (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.PPModel"]], "ppmodelmodes (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes"]], "parallelefficiency (class in pymatgen.io.abinit.abitimer)": [[37, "pymatgen.io.abinit.abitimer.ParallelEfficiency"]], "pawabinitheader (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PawAbinitHeader"]], "pawabinitpseudo (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PawAbinitPseudo"]], "pawpseudo (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PawPseudo"]], "pawxmlsetup (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup"]], "pseudo (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.Pseudo"]], "pseudoparseerror": [[37, "pymatgen.io.abinit.pseudos.PseudoParseError"]], "pseudoparser (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PseudoParser"]], "pseudotable (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable"]], "radialfunction (class in pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.RadialFunction"]], "relaxationmethod (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod"]], "str_fields (abinittimersection attribute)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS"]], "screening (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.Screening"]], "selfenergy (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.SelfEnergy"]], "shiftmode (class in pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.ShiftMode"]], "smearing (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.Smearing"]], "spinmode (class in pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.SpinMode"]], "symmetric (shiftmode attribute)": [[37, "pymatgen.io.abinit.inputs.ShiftMode.Symmetric"]], "z (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.Z"]], "z (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z"]], "z (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.Z"]], "z (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.Z"]], "z_val (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val"]], "z_val (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val"]], "z_val (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val"]], "z_val (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.Z_val"]], "add_abiobjects() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects"]], "addnew_from() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from"]], "ae_core_density() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density"]], "ae_partial_waves() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves"]], "all_combinations_for_elements() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements"]], "allnc (pseudotable property)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.allnc"]], "allpaw (pseudotable property)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.allpaw"]], "alternate() (in module pymatgen.io.abinit.abitimer)": [[37, "pymatgen.io.abinit.abitimer.alternate"]], "append() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.append"]], "as_dict() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict"]], "as_dict() (electrons method)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.as_dict"]], "as_dict() (electronsalgorithm method)": [[37, "pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict"]], "as_dict() (hint method)": [[37, "pymatgen.io.abinit.pseudos.Hint.as_dict"]], "as_dict() (ksampling method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.as_dict"]], "as_dict() (ppmodel method)": [[37, "pymatgen.io.abinit.abiobjects.PPModel.as_dict"]], "as_dict() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.as_dict"]], "as_dict() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.as_dict"]], "as_dict() (relaxationmethod method)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict"]], "as_dict() (smearing method)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.as_dict"]], "as_dict() (spinmode method)": [[37, "pymatgen.io.abinit.abiobjects.SpinMode.as_dict"]], "as_etsfreader() (in module pymatgen.io.abinit.netcdf)": [[37, "pymatgen.io.abinit.netcdf.as_etsfreader"]], "as_ncreader() (in module pymatgen.io.abinit.netcdf)": [[37, "pymatgen.io.abinit.netcdf.as_ncreader"]], "as_ppmodel() (ppmodel class method)": [[37, "pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel"]], "as_pseudo() (pseudo class method)": [[37, 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"pymatgen.io.abinit.abiobjects.KSampling.automatic_density"]], "bad_sections() (parallelefficiency method)": [[37, "pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections"]], "basename (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.basename"]], "basename (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.basename"]], "calc_shiftk() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.calc_shiftk"]], "chemical_symbols() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.chemical_symbols"]], "close() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.close"]], "comment (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.comment"]], "compute_md5() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.compute_md5"]], "contract() (in module pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.contract"]], "cpuwall_histogram() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram"]], "dataset (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.dataset"]], "deepcopy() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.deepcopy"]], "deepcopy() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy"]], "djrepo_path (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.djrepo_path"]], "ebands_input() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.ebands_input"]], "element (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.element"]], "explicit_path() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.explicit_path"]], "extend() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.extend"]], "fake() (abinittimersection class method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.fake"]], "farid (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.farid"]], "fhi_header() (ncabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header"]], "filenames (abinittimerparser property)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames"]], "filepath (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.filepath"]], "format_list() (inputvariable method)": [[37, "pymatgen.io.abinit.variable.InputVariable.format_list"]], "format_list2d() (inputvariable static method)": [[37, "pymatgen.io.abinit.variable.InputVariable.format_list2d"]], "format_scalar() (inputvariable static method)": [[37, "pymatgen.io.abinit.variable.InputVariable.format_scalar"]], "from_dict() (basicabinitinput class method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict"]], "from_dict() (electrons class method)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.from_dict"]], "from_dict() (electronsalgorithm class method)": [[37, 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"pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections"]], "get_value() (inputvariable method)": [[37, "pymatgen.io.abinit.variable.InputVariable.get_value"]], "get_values() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.get_values"]], "godby (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.godby"]], "good_sections() (parallelefficiency method)": [[37, "pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections"]], "gs_input() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.gs_input"]], "gth_header() (ncabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header"]], "gwcalctyp (selfenergy property)": [[37, "pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp"]], "has_dojo_report (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report"]], "has_hints (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.has_hints"]], "has_nlcc (ncpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc"]], "has_same_structures (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures"]], "hgh_header() (ncabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header"]], "hint_for_accuracy() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy"]], "hybersten (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.hybersten"]], "inclvkb (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb"]], "ion_ioncell_relax_input() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.ion_ioncell_relax_input"]], "is_complete() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.is_complete"]], "is_homogeneous (ksampling property)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous"]], "isnc (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.isnc"]], "isnc (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.isnc"]], "isnc (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.isnc"]], "ispaw (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw"]], "ispaw (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw"]], "ispaw (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.ispaw"]], "l2str() (in module pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.l2str"]], "l_local (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.l_local"]], "l_local (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local"]], "l_local (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.l_local"]], "l_local (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.l_local"]], "l_max (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.l_max"]], "l_max (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max"]], "l_max (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.l_max"]], "l_max (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.l_max"]], "lattice_from_abivars() (in module pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.lattice_from_abivars"]], "linden (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.linden"]], "md5() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.md5"]], "mode (smearing property)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.mode"]], "monkhorst (ksamplingmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst"]], "monkhorst() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.monkhorst"]], "monkhorst_automatic() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic"]], "move_atoms (relaxationmethod property)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms"]], "move_cell (relaxationmethod property)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell"]], "name (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.name"]], "names_and_values() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values"]], "ncpus (abinittimer property)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.ncpus"]], "ndtset (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset"]], "new_with_vars() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars"]], "nlcc_radius (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius"]], "nlcc_radius (ncpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius"]], "noppmodel (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel"]], "nosmearing() (smearing static method)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.nosmearing"]], "nspden (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nspden"]], "nspinor (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nspinor"]], "nsppol (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nsppol"]], "num_valence_electrons() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.num_valence_electrons"]], "oncvpsp_header() (ncabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header"]], "open_pspsfile() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile"]], "order_sections() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.order_sections"]], "parse() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.parse"]], "parse() (pseudoparser method)": [[37, "pymatgen.io.abinit.pseudos.PseudoParser.parse"]], "path (ksamplingmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.KSamplingModes.path"]], "path_from_structure() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.path_from_structure"]], "paw_header() (pawabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header"]], "paw_radius (pawabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius"]], "paw_radius (pawpseudo property)": [[37, "pymatgen.io.abinit.pseudos.PawPseudo.paw_radius"]], "paw_radius (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius"]], "pefficiency() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency"]], "pie() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.pie"]], "plot_all() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all"]], "plot_densities() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities"]], "plot_efficiency() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency"]], "plot_pie() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie"]], "plot_projectors() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors"]], "plot_stacked_hist() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist"]], "plot_waves() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves"]], "pop_irdvars() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars"]], "pop_tolerances() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances"]], "pop_vars() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.pop_vars"]], "print_table() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.print_table"]], "print_tree() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.print_tree"]], "projector_functions() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions"]], "pseudo_core_density() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density"]], "pseudo_partial_waves (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves"]], "pseudo_with_symbol() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol"]], "pseudos (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos"]], "pseudos (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos"]], "pseudos_with_symbols() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols"]], "pymatgen.io.abinit": [[37, "module-pymatgen.io.abinit"]], "pymatgen.io.abinit.abiobjects": [[37, "module-pymatgen.io.abinit.abiobjects"]], "pymatgen.io.abinit.abitimer": [[37, "module-pymatgen.io.abinit.abitimer"]], "pymatgen.io.abinit.inputs": [[37, "module-pymatgen.io.abinit.inputs"]], "pymatgen.io.abinit.netcdf": [[37, "module-pymatgen.io.abinit.netcdf"]], "pymatgen.io.abinit.pseudos": [[37, "module-pymatgen.io.abinit.pseudos"]], "pymatgen.io.abinit.variable": [[37, "module-pymatgen.io.abinit.variable"]], "rcore (ncpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcPseudo.rcore"]], "rcore (pawpseudo property)": [[37, "pymatgen.io.abinit.pseudos.PawPseudo.rcore"]], "read_abinit_hdr() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.read_abinit_hdr"]], "read_abinit_xcfunc() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.read_abinit_xcfunc"]], "read_dimvalue() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue"]], "read_keys() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.read_keys"]], "read_ppdesc() (pseudoparser method)": [[37, "pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc"]], "read_structure() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.read_structure"]], "read_value() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.read_value"]], "read_variable() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.read_variable"]], "read_varnames() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames"]], "remove_vars() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.remove_vars"]], "replicate_input() (basicmultidataset class method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input"]], "root() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.root"]], "scan_directory() (pseudoparser method)": [[37, "pymatgen.io.abinit.pseudos.PseudoParser.scan_directory"]], "scatter_hist() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist"]], "section_names() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names"]], "select() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.select"]], "select_family() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.select_family"]], "select_rows() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.select_rows"]], "select_symbols() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.select_symbols"]], "set_comment() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment"]], "set_gamma_sampling() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling"]], "set_kmesh() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh"]], "set_kpath() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath"]], "set_spin_mode() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode"]], "set_structure() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure"]], "set_vars() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.set_vars"]], "set_vars_ifnotin() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin"]], "sort_by_z() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z"]], "sorted() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.sorted"]], "species_by_znucl() (in module pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.species_by_znucl"]], "split_datasets() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets"]], "str2l() (in module pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.str2l"]], "straceback() (in module pymatgen.io.abinit.pseudos)": [[37, "pymatgen.io.abinit.pseudos.straceback"]], "structure (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.structure"]], "structure_from_abivars() (in module pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.structure_from_abivars"]], "structure_from_ncdata() (in module pymatgen.io.abinit.netcdf)": [[37, "pymatgen.io.abinit.netcdf.structure_from_ncdata"]], "structure_to_abivars() (in module pymatgen.io.abinit.abiobjects)": [[37, "pymatgen.io.abinit.abiobjects.structure_to_abivars"]], "sum_sections() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections"]], "summarize() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize"]], "summary (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.summary"]], "summary (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary"]], "summary (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.summary"]], "summary (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.summary"]], "supports_soc (abinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc"]], "supports_soc (pawabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc"]], "supports_soc (pawxmlsetup property)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc"]], "supports_soc (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.supports_soc"]], "symbol (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.symbol"]], "symsigma (selfenergy property)": [[37, "pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma"]], "timers() (abinittimerparser method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.timers"]], "tm_header() (ncabinitheader static method)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header"]], "to_abivars() (abivarable method)": [[37, "pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars"]], "to_abivars() (constraints method)": [[37, "pymatgen.io.abinit.abiobjects.Constraints.to_abivars"]], "to_abivars() (electrons method)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.to_abivars"]], "to_abivars() (electronsalgorithm method)": [[37, "pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars"]], "to_abivars() (exchamiltonian method)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars"]], "to_abivars() (hilberttransform method)": [[37, "pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars"]], "to_abivars() (ksampling method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.to_abivars"]], "to_abivars() (modeldielectricfunction method)": [[37, "pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars"]], "to_abivars() (ppmodel method)": [[37, "pymatgen.io.abinit.abiobjects.PPModel.to_abivars"]], "to_abivars() (relaxationmethod method)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars"]], "to_abivars() (screening method)": [[37, "pymatgen.io.abinit.abiobjects.Screening.to_abivars"]], "to_abivars() (selfenergy method)": [[37, "pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars"]], "to_abivars() (smearing method)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.to_abivars"]], "to_abivars() (spinmode method)": [[37, "pymatgen.io.abinit.abiobjects.SpinMode.to_abivars"]], "to_csv() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.to_csv"]], "to_csvline() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline"]], "to_dict() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict"]], "to_string() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.to_string"]], "to_string() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.to_string"]], "to_string() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.to_string"]], "to_string() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.to_string"]], "to_table() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.to_table"]], "to_table() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.to_table"]], "to_tuple() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple"]], "totable() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.totable"]], "totable() (parallelefficiency method)": [[37, "pymatgen.io.abinit.abitimer.ParallelEfficiency.totable"]], "type (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.type"]], "typeidx_from_symbol() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.typeidx_from_symbol"]], "units (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.units"]], "use_cg (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg"]], "use_direct_diago (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago"]], "use_haydock (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock"]], "use_hilbert (screening property)": [[37, "pymatgen.io.abinit.abiobjects.Screening.use_hilbert"]], "use_ppmodel (selfenergy property)": [[37, "pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel"]], "vars (abstractinput property)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.vars"]], "vars (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.vars"]], "walk() (abinittimerparser class method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerParser.walk"]], "walk_tree() (netcdfreader method)": [[37, "pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree"]], "with_dojo_report() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report"]], "write() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.write"]], "write() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.write"]], "yield_figs() (pawxmlsetup method)": [[37, "pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs"]], "zlist (pseudotable property)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.zlist"]], "atomicmetadata (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.AtomicMetadata"]], "band_structure (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Band_Structure"]], "basisfile (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.BasisFile"]], "basisinfo (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.BasisInfo"]], "brokensymmetry (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.BrokenSymmetry"]], "cp2k_version (cp2kvalidationerror attribute)": [[38, "pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION"]], "cell (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Cell"]], "celloptset (class in pymatgen.io.cp2k.sets)": [[38, "pymatgen.io.cp2k.sets.CellOptSet"]], "coord (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Coord"]], "cp2kinput (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Cp2kInput"]], "cp2koutput (class in pymatgen.io.cp2k.outputs)": [[38, "pymatgen.io.cp2k.outputs.Cp2kOutput"]], "cp2kvalidationerror": [[38, "pymatgen.io.cp2k.sets.Cp2kValidationError"]], "dos (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.DOS"]], "datafile (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.DataFile"]], "davidson (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Davidson"]], "dft (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Dft"]], "dftplusu (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.DftPlusU"]], "dftset (class in pymatgen.io.cp2k.sets)": [[38, "pymatgen.io.cp2k.sets.DftSet"]], "diagonalization (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Diagonalization"]], "e_density_cube (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.E_Density_Cube"]], "forceeval (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.ForceEval"]], "gaussiantypeorbitalbasisset (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"]], "global (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Global"]], "gthpotential (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.GthPotential"]], "hybridcelloptset (class in pymatgen.io.cp2k.sets)": [[38, "pymatgen.io.cp2k.sets.HybridCellOptSet"]], "hybridrelaxset (class in pymatgen.io.cp2k.sets)": [[38, "pymatgen.io.cp2k.sets.HybridRelaxSet"]], "hybridstaticset (class in pymatgen.io.cp2k.sets)": [[38, "pymatgen.io.cp2k.sets.HybridStaticSet"]], "keyword (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Keyword"]], "keywordlist (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.KeywordList"]], "kind (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Kind"]], "kpoint_set (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Kpoint_Set"]], "kpoints (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Kpoints"]], "ldos (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.LDOS"]], "mo_cubes (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.MO_Cubes"]], "mgrid (class in pymatgen.io.cp2k.inputs)": [[38, "pymatgen.io.cp2k.inputs.Mgrid"]], 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module pymatgen.io.vasp.sets)": [[44, "pymatgen.io.vasp.sets.get_structure_from_prev_run"]], "get_trajectory() (vasprun method)": [[44, "pymatgen.io.vasp.outputs.Vasprun.get_trajectory"]], "get_valid_magmom_struct() (in module pymatgen.io.vasp.sets)": [[44, "pymatgen.io.vasp.sets.get_valid_magmom_struct"]], "get_vasp_input() (vaspinputset method)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input"]], "get_vasprun_outcar() (in module pymatgen.io.vasp.sets)": [[44, "pymatgen.io.vasp.sets.get_vasprun_outcar"]], "has_onsite_density_matrices (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices"]], "hubbards (vasprun property)": [[44, "pymatgen.io.vasp.outputs.Vasprun.hubbards"]], "identify_potcar() (potcarsingle method)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar"]], "idos (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.idos"]], "incar (dictset property)": [[44, "pymatgen.io.vasp.sets.DictSet.incar"]], "incar 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"pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals"]], "normalmode_eigenvecs (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs"]], "nspecs (dynmat property)": [[44, "pymatgen.io.vasp.outputs.Dynmat.nspecs"]], "nspin (wswq attribute)": [[44, "id7"], [44, "pymatgen.io.vasp.outputs.WSWQ.nspin"]], "nspin (waveder property)": [[44, "pymatgen.io.vasp.outputs.Waveder.nspin"]], "occ (orbital attribute)": [[44, "pymatgen.io.vasp.inputs.Orbital.occ"]], "occu_tol (eigenval attribute)": [[44, "pymatgen.io.vasp.outputs.Eigenval.occu_tol"]], "optical_absorption_coeff (vasprun property)": [[44, "pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff"]], "other_dielectric (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.other_dielectric"]], "override_from_prev_calc() (mpabsorptionset method)": [[44, "pymatgen.io.vasp.sets.MPAbsorptionSet.override_from_prev_calc"]], "override_from_prev_calc() (mphsebsset method)": [[44, 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"pymatgen.io.vasp.outputs.Vasprun.pdos"]], "plot_weighted_transition_data() (dielectricfunctioncalculator method)": [[44, "pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data"]], "poscar (dictset property)": [[44, "pymatgen.io.vasp.sets.DictSet.poscar"]], "poscar (mitnebset property)": [[44, "pymatgen.io.vasp.sets.MITNEBSet.poscar"]], "poscar (vaspinputset property)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.poscar"]], "poscars (mitnebset property)": [[44, "pymatgen.io.vasp.sets.MITNEBSet.poscars"]], "potcar (vaspinputset property)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.potcar"]], "potcar_functional (dictset property)": [[44, "pymatgen.io.vasp.sets.DictSet.potcar_functional"]], "potcar_symbols (vaspinputset property)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols"]], "potcar_symbols (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.potcar_symbols"]], "potential_type (potcarsingle property)": [[44, 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"read_cs_raw_symmetrized_tensors() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors"]], "read_elastic_tensor() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor"]], "read_electrostatic_potential() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential"]], "read_fermi_contact_shift() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift"]], "read_freq_dielectric() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric"]], "read_igpar() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_igpar"]], "read_internal_strain_tensor() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor"]], "read_lcalcpol() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_lcalcpol"]], "read_lepsilon() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_lepsilon"]], "read_lepsilon_ionic() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic"]], "read_neb() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_neb"]], "read_nmr_efg() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_nmr_efg"]], "read_nmr_efg_tensor() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor"]], "read_onsite_density_matrices() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices"]], "read_pattern() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_pattern"]], "read_piezo_tensor() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor"]], "read_pseudo_zval() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval"]], "read_table_pattern() (outcar method)": [[44, "pymatgen.io.vasp.outputs.Outcar.read_table_pattern"]], "run_stats (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.run_stats"]], "run_type (vasprun property)": [[44, "pymatgen.io.vasp.outputs.Vasprun.run_type"]], "run_vasp() (vaspinput method)": [[44, "pymatgen.io.vasp.inputs.VaspInput.run_vasp"]], "selective_dynamics (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.selective_dynamics"]], "selective_dynamics (poscar property)": [[44, "id1"]], "set_symbols() (potcar method)": [[44, "pymatgen.io.vasp.inputs.Potcar.set_symbols"]], "set_temperature() (poscar method)": [[44, "pymatgen.io.vasp.inputs.Poscar.set_temperature"]], "sigma (dielectricfunctioncalculator attribute)": [[44, "pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma"]], "site_symbols (poscar property)": [[44, "pymatgen.io.vasp.inputs.Poscar.site_symbols"]], "site_symbols (xdatcar property)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.site_symbols"]], "spec (potcar property)": [[44, "pymatgen.io.vasp.inputs.Potcar.spec"]], "spin (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.spin"]], "standardize_structure() (in module pymatgen.io.vasp.sets)": [[44, "pymatgen.io.vasp.sets.standardize_structure"]], "step_func() (in module pymatgen.io.vasp.optics)": [[44, "pymatgen.io.vasp.optics.step_func"]], "step_methfessel_paxton() (in module pymatgen.io.vasp.optics)": [[44, "pymatgen.io.vasp.optics.step_methfessel_paxton"]], "structure (dictset property)": [[44, "pymatgen.io.vasp.sets.DictSet.structure"]], "structure (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.structure"]], "structures (vasprun property)": [[44, "pymatgen.io.vasp.outputs.Vasprun.structures"]], "structures (xdatcar attribute)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.structures"]], "style (kpoints property)": [[44, "pymatgen.io.vasp.inputs.Kpoints.style"]], "supported_modes (kpoints attribute)": [[44, "pymatgen.io.vasp.inputs.Kpoints.supported_modes"]], "symbol (potcarsingle property)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.symbol"]], "symbols (potcar property)": [[44, "pymatgen.io.vasp.inputs.Potcar.symbols"]], "tdos (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.tdos"]], "temperature (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.temperature"]], "total_mag (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.total_mag"]], "true_names (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.true_names"]], "unsym_cs_tensor (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor"]], "update_charge_from_potcar() (vasprun method)": [[44, "pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar"]], "update_potcar_spec() (vasprun method)": [[44, "pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec"]], "user_potcar_functional (mpsocset attribute)": [[44, "pymatgen.io.vasp.sets.MPSOCSet.user_potcar_functional"]], "user_potcar_functional (mpscanstaticset attribute)": [[44, "pymatgen.io.vasp.sets.MPScanStaticSet.user_potcar_functional"]], "user_potcar_functional (mpstaticset attribute)": [[44, "pymatgen.io.vasp.sets.MPStaticSet.user_potcar_functional"]], "user_potcar_functional (mvlelasticset attribute)": [[44, "pymatgen.io.vasp.sets.MVLElasticSet.user_potcar_functional"]], "user_potcar_functional (mvlgbset attribute)": [[44, "pymatgen.io.vasp.sets.MVLGBSet.user_potcar_functional"]], "user_potcar_functional (mvlnptmdset attribute)": [[44, "pymatgen.io.vasp.sets.MVLNPTMDSet.user_potcar_functional"]], "user_potcar_functional (mvlscanrelaxset attribute)": [[44, "pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional"]], "user_potcar_functional (mvlslabset attribute)": [[44, "pymatgen.io.vasp.sets.MVLSlabSet.user_potcar_functional"]], "vasp_type (wavecar attribute)": [[44, "pymatgen.io.vasp.outputs.Wavecar.vasp_type"]], "velocities (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.velocities"]], "velocities (poscar property)": [[44, "id2"]], "verify_potcar() (potcarsingle method)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar"]], "vol (wavecar attribute)": [[44, "pymatgen.io.vasp.outputs.Wavecar.vol"]], "volume (dielectricfunctioncalculator attribute)": [[44, "pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume"]], "weights (procar attribute)": [[44, "pymatgen.io.vasp.outputs.Procar.weights"]], "write_file() (incar method)": [[44, "pymatgen.io.vasp.inputs.Incar.write_file"]], "write_file() (kpoints method)": [[44, "pymatgen.io.vasp.inputs.Kpoints.write_file"]], "write_file() (poscar method)": [[44, "pymatgen.io.vasp.inputs.Poscar.write_file"]], "write_file() (potcar method)": [[44, "pymatgen.io.vasp.inputs.Potcar.write_file"]], "write_file() (potcarsingle method)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.write_file"]], "write_file() (volumetricdata method)": [[44, "pymatgen.io.vasp.outputs.VolumetricData.write_file"]], "write_file() (xdatcar method)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.write_file"]], "write_input() (dictset method)": [[44, "pymatgen.io.vasp.sets.DictSet.write_input"]], "write_input() (mitnebset method)": [[44, "pymatgen.io.vasp.sets.MITNEBSet.write_input"]], "write_input() (vaspinput method)": [[44, "pymatgen.io.vasp.inputs.VaspInput.write_input"]], "write_input() (vaspinputset method)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.write_input"]], "write_unks() (wavecar method)": [[44, "pymatgen.io.vasp.outputs.Wavecar.write_unks"]], "crestinput (class in pymatgen.io.xtb.inputs)": [[45, "pymatgen.io.xtb.inputs.CRESTInput"]], "crestoutput (class in pymatgen.io.xtb.outputs)": [[45, "pymatgen.io.xtb.outputs.CRESTOutput"]], "constrains_template() (crestinput static method)": [[45, "pymatgen.io.xtb.inputs.CRESTInput.constrains_template"]], "pymatgen.io.xtb": [[45, "module-pymatgen.io.xtb"]], "pymatgen.io.xtb.inputs": [[45, "module-pymatgen.io.xtb.inputs"]], "pymatgen.io.xtb.outputs": [[45, "module-pymatgen.io.xtb.outputs"]], "write_input_files() (crestinput method)": [[45, "pymatgen.io.xtb.inputs.CRESTInput.write_input_files"]], "linearassignment (class in pymatgen.optimization.linear_assignment)": [[46, "pymatgen.optimization.linear_assignment.LinearAssignment"]], "linearassignment (class in pymatgen.optimization.linear_assignment_numpy)": [[46, "pymatgen.optimization.linear_assignment_numpy.LinearAssignment"]], "find_points_in_spheres() (in module pymatgen.optimization.neighbors)": [[46, "pymatgen.optimization.neighbors.find_points_in_spheres"]], "min_cost (linearassignment property)": [[46, "pymatgen.optimization.linear_assignment_numpy.LinearAssignment.min_cost"]], "pymatgen.optimization": [[46, "module-pymatgen.optimization"]], "pymatgen.optimization.linear_assignment": [[46, "module-pymatgen.optimization.linear_assignment"]], "pymatgen.optimization.linear_assignment_numpy": [[46, "module-pymatgen.optimization.linear_assignment_numpy"]], "pymatgen.optimization.neighbors": [[46, "module-pymatgen.optimization.neighbors"]], "b (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B"]], "completephonondos (class in pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.CompletePhononDos"]], "frequnits (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.FreqUnits"]], "gruneisenparameter (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter"]], "gruneisenphononbsplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter"]], "gruneisenphononbandstructure (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure"]], "gruneisenphononbandstructuresymmline (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"]], "gruneisenplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter"]], "irdielectrictensor (class in pymatgen.phonon.ir_spectra)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor"]], "phononbsplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter"]], "phononbandstructure (class in pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure"]], "phononbandstructuresymmline (class in pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"]], "phonondos (class in pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.PhononDos"]], "phonondosplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter"]], "thermaldisplacementmatrices (class in pymatgen.phonon.thermal_displacements)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"]], "thermoplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.ThermoPlotter"]], "u1u2u3 (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3"]], "ucif (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif"]], "ustar (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar"]], "acoustic_debye_temp (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp"]], "add_dos() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.add_dos"]], "add_dos_dict() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict"]], "as_dict() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.as_dict"]], "as_dict() (gruneisenphononbandstructure method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict"]], "as_dict() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict"]], "as_dict() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.as_dict"]], "as_dict() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict"]], "as_dict() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.as_dict"]], "as_phononwebsite() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite"]], "asr_breaking() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking"]], "average_gruneisen() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen"]], "band_reorder() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder"]], "beta (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta"]], "bs_plot_data() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data"]], "bs_plot_data() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data"]], "compute_directionality_quality_criterion() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion"]], "coth() (in module pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.coth"]], "cv() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.cv"]], "debye_temp_limit (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit"]], "debye_temp_phonopy() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy"]], "eigenvectors_from_displacements() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.eigenvectors_from_displacements"]], "entropy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.entropy"]], "estimate_band_connection() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.estimate_band_connection"]], "factor (frequnits attribute)": [[47, "pymatgen.phonon.plotter.FreqUnits.factor"]], "freq_units() (in module pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.freq_units"]], "from_ucif() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif"]], "from_cif_p1() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1"]], "from_dict() (completephonondos class method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.from_dict"]], "from_dict() (gruneisenphononbandstructure class method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict"]], "from_dict() (gruneisenphononbandstructuresymmline class method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict"]], "from_dict() (irdielectrictensor class method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict"]], "from_dict() (phononbandstructure class method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.from_dict"]], "from_dict() (phononbandstructuresymmline class method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict"]], "from_dict() (phonondos class method)": [[47, "pymatgen.phonon.dos.PhononDos.from_dict"]], "from_structure_with_site_properties_ucif() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif"]], "get_branch() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch"]], "get_dos_dict() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict"]], "get_element_dos() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.get_element_dos"]], "get_equivalent_qpoints() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints"]], "get_full_matrix() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix"]], "get_interpolated_value() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.get_interpolated_value"]], "get_ir_spectra() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra"]], "get_nac_eigendisplacements_along_dir() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir"]], "get_nac_frequencies_along_dir() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir"]], "get_plot() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.get_plot"]], "get_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_plot"]], "get_plot() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.get_plot"]], "get_plot_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs"]], "get_plotter() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter"]], "get_proj_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot"]], "get_reasonable_repetitions() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.get_reasonable_repetitions"]], "get_reduced_matrix() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix"]], "get_site_dos() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.get_site_dos"]], "get_smeared_densities() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.get_smeared_densities"]], "get_spectrum() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum"]], "get_ticks() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_ticks"]], "has_eigendisplacements (phononbandstructure property)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements"]], "has_imaginary_freq() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq"]], "has_nac (phononbandstructure property)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_nac"]], "helmholtz_free_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.helmholtz_free_energy"]], "ind_zero_freq() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.ind_zero_freq"]], "internal_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.internal_energy"]], "label (frequnits attribute)": [[47, "pymatgen.phonon.plotter.FreqUnits.label"]], "max_phfreq (irdielectrictensor property)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq"]], "min_freq() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.min_freq"]], "nph_freqs (irdielectrictensor property)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs"]], "pdos (completephonondos attribute)": [[47, "pymatgen.phonon.dos.CompletePhononDos.pdos"]], "phdos (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.phdos"]], "plot() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.plot"]], "plot_brillouin() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin"]], "plot_compare() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.plot_compare"]], "plot_compare_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs"]], "plot_cv() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_cv"]], "plot_entropy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_entropy"]], "plot_helmholtz_free_energy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy"]], "plot_internal_energy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy"]], "plot_thermodynamic_properties() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties"]], "pymatgen.phonon": [[47, "module-pymatgen.phonon"]], "pymatgen.phonon.bandstructure": [[47, "module-pymatgen.phonon.bandstructure"]], "pymatgen.phonon.dos": [[47, "module-pymatgen.phonon.dos"]], "pymatgen.phonon.gruneisen": [[47, "module-pymatgen.phonon.gruneisen"]], "pymatgen.phonon.ir_spectra": [[47, "module-pymatgen.phonon.ir_spectra"]], "pymatgen.phonon.plotter": [[47, "module-pymatgen.phonon.plotter"]], "pymatgen.phonon.thermal_displacements": [[47, "module-pymatgen.phonon.thermal_displacements"]], "ratio_prolate (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate"]], "save_plot() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.save_plot"]], "save_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.save_plot"]], "save_plot() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.save_plot"]], "save_plot_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs"]], "show() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.show"]], "show() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.show"]], "show() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.show"]], "show_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs"]], "show_proj() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.show_proj"]], "tdos (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.tdos"]], "thermal_conductivity_slack() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack"]], "to_structure_with_site_properties_ucif() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif"]], "visualize_directionality_quality_criterion() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion"]], "write_cif() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif"]], "write_json() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json"]], "write_phononwebsite() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite"]], "zero_point_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.zero_point_energy"]], "highsymmkpath (class in pymatgen.symmetry.bandstructure)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath"]], "jonesfaithfultransformation (class in pymatgen.symmetry.settings)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation"]], "kpathbase (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathBase"]], "kpathlatimermunro (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro"]], "kpathseek (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathSeek"]], "kpathsetyawancurtarolo (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo"]], "labelpoints() (kpathlatimermunro static method)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.LabelPoints"]], "labelsymbol() (kpathlatimermunro static method)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.LabelSymbol"]], "magneticspacegroup (class in pymatgen.symmetry.maggroups)": [[48, "pymatgen.symmetry.maggroups.MagneticSpaceGroup"]], "p (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.P"], [48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.p"]], "pointgroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.PointGroup"]], "pointgroupanalyzer (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer"]], "pointgroupoperations (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.PointGroupOperations"]], "spacegroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.SpaceGroup"]], "spacegroupanalyzer (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer"]], "spacegroupoperations (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.SpacegroupOperations"]], "symmetrizedstructure (class in pymatgen.symmetry.structure)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure"]], "symmetrygroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.SymmetryGroup"]], "are_symmetrically_equivalent() (spacegroupoperations method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent"]], "as_dict() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.as_dict"]], "bcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc"]], "bctet1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1"]], "bctet2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2"]], "cluster_sites() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.cluster_sites"]], "conventional (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional"]], "copy() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.copy"]], "cubic() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic"]], "equiv_labels (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels"]], "fcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc"]], "find_equivalent_sites() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites"]], "find_primitive() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive"]], "from_dict() (symmetrizedstructure class method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.from_dict"]], "from_origin_shift() (jonesfaithfultransformation class method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift"]], "from_transformation_string() (jonesfaithfultransformation class method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_string"]], "generate_full_symmops() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.generate_full_symmops"]], "generators (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.generators"]], "generators (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.generators"]], "get_continuous_path() (highsymmkpath static method)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path"]], "get_conventional_standard_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure"]], "get_conventional_to_primitive_transformation_matrix() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix"]], "get_crystal_system() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system"]], "get_equivalent_atoms() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"]], "get_hall() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall"]], "get_ir_reciprocal_mesh() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh"]], "get_ir_reciprocal_mesh_map() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map"]], "get_kpoint_weights() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights"]], "get_kpoints() (kpathbase method)": [[48, "pymatgen.symmetry.kpath.KPathBase.get_kpoints"]], "get_lattice_type() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type"]], "get_point_group_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations"]], "get_point_group_symbol() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol"]], "get_pointgroup() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup"]], "get_primitive_standard_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure"]], "get_refined_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure"]], "get_rotational_symmetry_number() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number"]], "get_shared_symmetry_operations() (in module pymatgen.symmetry.site_symmetries)": [[48, "pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations"]], "get_site_symmetries() (in module pymatgen.symmetry.site_symmetries)": [[48, "pymatgen.symmetry.site_symmetries.get_site_symmetries"]], "get_space_group_number() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number"]], "get_space_group_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations"]], "get_space_group_symbol() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol"]], "get_symmetrized_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure"]], "get_symmetry_dataset() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset"]], "get_symmetry_operations() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations"]], "get_symmetry_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations"]], "hex() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex"]], "in_array_list() (in module pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.in_array_list"]], "int_number (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.int_number"]], "inverse (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse"]], "inversion_op (pointgroupanalyzer attribute)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op"]], "is_laue() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue"]], "is_subgroup() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.is_subgroup"]], "is_supergroup() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.is_supergroup"]], "is_valid_op() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op"]], "iterative_symmetrize() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.iterative_symmetrize"]], "kpath (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.kpath"]], "label_index (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.label_index"]], "lattice (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.lattice"]], "mag_type (kpathlatimermunro property)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type"]], "mcl() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl"]], "mclc1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1"]], "mclc2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2"]], "mclc3() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3"]], "mclc4() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4"]], "mclc5() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5"]], "orc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc"]], "orcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc"]], "orcf1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1"]], "orcf2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2"]], "orcf3() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3"]], "orci() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci"]], "order (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.order"]], "parse_transformation_string() (jonesfaithfultransformation static method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string"]], "path_lengths (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths"]], "path_type (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.path_type"]], "prim (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim"]], "prim_rec (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec"]], "pymatgen.symmetry": [[48, "module-pymatgen.symmetry"]], "pymatgen.symmetry.analyzer": [[48, "module-pymatgen.symmetry.analyzer"]], "pymatgen.symmetry.bandstructure": [[48, "module-pymatgen.symmetry.bandstructure"]], "pymatgen.symmetry.groups": [[48, "module-pymatgen.symmetry.groups"]], "pymatgen.symmetry.kpath": [[48, "module-pymatgen.symmetry.kpath"]], "pymatgen.symmetry.maggroups": [[48, "module-pymatgen.symmetry.maggroups"]], "pymatgen.symmetry.settings": [[48, "module-pymatgen.symmetry.settings"]], "pymatgen.symmetry.site_symmetries": [[48, "module-pymatgen.symmetry.site_symmetries"]], "pymatgen.symmetry.structure": [[48, "module-pymatgen.symmetry.structure"]], "rec_lattice (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.rec_lattice"]], "rhl1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1"]], "rhl2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2"]], "sch_symbol (pointgroupoperations attribute)": [[48, "pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol"]], "sg_symbol_from_int_number() (in module pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.sg_symbol_from_int_number"]], "structure (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.structure"]], "symbol (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.symbol"]], "symbol (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.symbol"]], "symmetrize_molecule() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule"]], "symmetry_ops (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.symmetry_ops"]], "symmetry_ops (symmetrygroup property)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops"]], "tet() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet"]], "to_latex_string() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.to_latex_string"]], "transform_coords() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords"]], "transform_lattice() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice"]], "transform_symmop() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop"]], "transformation_string (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string"]], "tria() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria"]], "trib() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib"]], "algo_best_first (orderdisorderedstructuretransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST"]], "algo_best_first (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST"]], "algo_best_first (partialremovespecietransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST"]], "algo_complete (orderdisorderedstructuretransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE"]], "algo_complete (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE"]], "algo_complete (partialremovespecietransformation attribute)": [[49, 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module pymatgen.util.io_utils)": [[50, "pymatgen.util.io_utils.clean_lines"]], "coord_list_mapping() (in module pymatgen.util.coord)": [[50, "pymatgen.util.coord.coord_list_mapping"]], "coord_list_mapping_pbc() (in module pymatgen.util.coord)": [[50, "pymatgen.util.coord.coord_list_mapping_pbc"]], "coord_list_mapping_pbc() (in module pymatgen.util.coord_cython)": [[50, "pymatgen.util.coord_cython.coord_list_mapping_pbc"]], "coords (simplex property)": [[50, "pymatgen.util.coord.Simplex.coords"]], "dcite() (inactiveduecreditcollector method)": [[50, "pymatgen.util.due.InactiveDueCreditCollector.dcite"]], "description (historynode attribute)": [[50, "pymatgen.util.provenance.HistoryNode.description"]], "determine_convergence() (in module pymatgen.util.convergence)": [[50, "pymatgen.util.convergence.determine_convergence"]], "disordered_formula() (in module pymatgen.util.string)": [[50, "pymatgen.util.string.disordered_formula"]], "dump() (inactiveduecreditcollector method)": [[50, 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\ No newline at end of file
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[[1, "v2-2-3"]], "v2.2.2": [[1, "v2-2-2"]], "v2.2.1": [[1, "v2-2-1"]], "v2.2.0": [[1, "v2-2-0"]], "v2.1.2": [[1, "v2-1-2"]], "v2.0.0": [[1, "v2-0-0"]], "v1.9.0": [[1, "v1-9-0"]], "v1.8.3": [[1, "v1-8-3"]], "v1.8.1": [[1, "v1-8-1"]], "v1.8.0": [[1, "v1-8-0"]], "v1.7.2": [[1, "v1-7-2"]], "v1.7.0": [[1, "v1-7-0"]], "v1.6.0": [[1, "v1-6-0"]], "Compatibility": [[2, "compatibility"]], "Depending on Pymatgen": [[2, "depending-on-pymatgen"]], "Minimum Python Version": [[2, "minimum-python-version"]], "Recent Breaking Changes": [[2, "recent-breaking-changes"]], "v2022.01.08": [[2, "v2022-01-08"]], "v2022.0.0": [[2, "v2022-0-0"]], "Contributing": [[3, "contributing"], [4, "contributing"], [6, "contributing"]], "Direct contributions to pymatgen main distribution": [[3, "direct-contributions-to-pymatgen-main-distribution"]], "Writing add-ons for pymatgen": [[3, "writing-add-ons-for-pymatgen"]], "Existing add-ons and ecosystem tools": [[3, "existing-add-ons-and-ecosystem-tools"]], "Coding Guidelines": [[3, "coding-guidelines"]], "Introduction": [[4, "introduction"], [6, "introduction"]], "Major Announcement (v2022.0.*)": [[4, "major-announcement-v2022-0"], [6, "major-announcement-v2022-0"]], "Matgenie & Examples": [[4, "matgenie-examples"], [6, "matgenie-examples"]], "Why use pymatgen?": [[4, "why-use-pymatgen"], [6, "why-use-pymatgen"]], "Getting pymatgen": [[4, "getting-pymatgen"], [6, "getting-pymatgen"]], "Usage": [[4, "usage"], [6, "usage"], [54, "usage"]], "Reporting bugs": [[4, "reporting-bugs"], [6, "reporting-bugs"]], "Developing new functionality": [[4, "developing-new-functionality"], [6, "developing-new-functionality"]], "How to cite pymatgen": [[4, "how-to-cite-pymatgen"], [6, "how-to-cite-pymatgen"]], "License": [[4, "license"], [6, "license"]], "About the Team": [[4, "about-the-team"], [6, "about-the-team"]], "Copyright Policy": [[4, "copyright-policy"], [6, "copyright-policy"]], "Indices and tables": [[4, "indices-and-tables"], [6, "indices-and-tables"]], "Installation": [[5, "installation"]], "Requirements": [[5, "requirements"]], "Optional dependencies": [[5, "optional-dependencies"]], "Optional non-Python programs": [[5, "optional-non-python-programs"]], "Conda-based install": [[5, "conda-based-install"]], "Step 1: Install conda": [[5, "step-1-install-conda"]], "Step 2b: (Optional) Create a conda environment": [[5, "step-2b-optional-create-a-conda-environment"]], "Step 3: Install pymatgen": [[5, "step-3-install-pymatgen"]], "Step 4: (Optional) Install enumlib and bader (only for OSX and Linux)": [[5, "step-4-optional-install-enumlib-and-bader-only-for-osx-and-linux"]], "POTCAR Setup": [[5, "potcar-setup"]], "PyPy Support": [[5, "pypy-support"]], "Setup for Developers (using GitHub)": [[5, "setup-for-developers-using-github"]], "Step 1: Preparing your system": [[5, "step-1-preparing-your-system"]], "Windows": [[5, "windows"]], "Mac OSX": [[5, "mac-osx"]], "Linux": [[5, "linux"]], "Step 2: Install pymatgen in 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"pymatgen.analysis.structure_matcher module": [[11, "module-pymatgen.analysis.structure_matcher"]], "pymatgen.analysis.surface_analysis module": [[11, "module-pymatgen.analysis.surface_analysis"]], "pymatgen.analysis.thermochemistry module": [[11, "module-pymatgen.analysis.thermochemistry"]], "pymatgen.analysis.transition_state module": [[11, "module-pymatgen.analysis.transition_state"]], "pymatgen.analysis.wulff module": [[11, "module-pymatgen.analysis.wulff"]], "pymatgen.analysis.xps module": [[11, "module-pymatgen.analysis.xps"]], "pymatgen.analysis.chemenv package": [[12, "pymatgen-analysis-chemenv-package"]], "pymatgen.analysis.chemenv.connectivity package": [[13, "pymatgen-analysis-chemenv-connectivity-package"]], "pymatgen.analysis.chemenv.connectivity.connected_components module": [[13, "module-pymatgen.analysis.chemenv.connectivity.connected_components"]], "pymatgen.analysis.chemenv.connectivity.connectivity_finder module": [[13, "module-pymatgen.analysis.chemenv.connectivity.connectivity_finder"]], "pymatgen.analysis.chemenv.connectivity.environment_nodes module": [[13, "module-pymatgen.analysis.chemenv.connectivity.environment_nodes"]], "pymatgen.analysis.chemenv.connectivity.structure_connectivity module": [[13, "module-pymatgen.analysis.chemenv.connectivity.structure_connectivity"]], "pymatgen.analysis.chemenv.coordination_environments package": [[14, "pymatgen-analysis-chemenv-coordination-environments-package"]], "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies module": [[14, "module-pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies"]], "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries module": [[14, "module-pymatgen.analysis.chemenv.coordination_environments.coordination_geometries"]], "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder module": [[14, 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"pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal"]], "are_equal() (orderdisorderelementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal"]], "are_equal() (speciescomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal"]], "are_equal() (spincomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpinComparator.are_equal"]], "area_frac_vs_chempot_plot() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot"]], "area_fraction_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.area_fraction_dict"]], "as_dict() (abstractcomparator method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.as_dict"]], "as_dict() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict"]], "as_dict() (compoundphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict"]], "as_dict() (computedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict"]], "as_dict() (ewaldelectrostaticmodel method)": [[11, "pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict"]], "as_dict() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.as_dict"]], "as_dict() (grandpotpdentry method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict"]], "as_dict() (grandpotentialphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict"]], "as_dict() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict"]], "as_dict() (ionentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict"]], "as_dict() (isingmodel method)": [[11, "pymatgen.analysis.energy_models.IsingModel.as_dict"]], "as_dict() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict"]], "as_dict() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.as_dict"]], "as_dict() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict"]], "as_dict() (moleculestructurecomparator method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict"]], "as_dict() (multientry method)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict"]], "as_dict() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.as_dict"]], "as_dict() (nsitesmodel method)": [[11, "pymatgen.analysis.energy_models.NsitesModel.as_dict"]], "as_dict() (pdentry method)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.as_dict"]], "as_dict() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict"]], "as_dict() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict"]], "as_dict() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict"]], "as_dict() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict"]], "as_dict() (reaction method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.as_dict"]], "as_dict() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.as_dict"]], "as_dict() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.as_dict"]], "as_dict() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.as_dict"]], "as_dict() (symmetrymodel method)": [[11, "pymatgen.analysis.energy_models.SymmetryModel.as_dict"]], "as_dict() (thermodata method)": [[11, "pymatgen.analysis.thermochemistry.ThermoData.as_dict"]], "as_dict() (transformedpdentry method)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict"]], "as_entry() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry"]], "assign_selective_dynamics() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics"]], "assign_site_properties() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties"]], "asymmetry (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry"]], "attribute (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.attribute"]], "ave_bulk_p (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p"]], "ave_locpot (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot"]], "average_coordination_number() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.average_coordination_number"]], "axis_off (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.axis_off"]], "b0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b0"]], "b0_gpa (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b0_GPa"]], "b1 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.b1"]], "best_case() (ewaldminimizer method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.best_case"]], "best_m_list (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.best_m_list"]], "border_hyperplanes (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes"]], "break_edge() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.break_edge"]], "break_edge() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.break_edge"]], "build_new_entry() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry"]], "build_unique_fragments() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments"]], "bulk_gform() (nanoscalestability static method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform"]], "calculate_bv_sum() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.calculate_bv_sum"]], "calculate_bv_sum_unordered() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.calculate_bv_sum_unordered"]], "calculate_dimensionality_of_site() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.calculate_dimensionality_of_site"]], "calculate_energy() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy"]], "calculated_reaction_energy (computedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy"]], "calculated_reaction_energy_uncertainty (computedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty"]], "categorize_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups"]], "chemical_energy (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy"]], "chemical_system (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system"]], "chempot_plot_addons() (surfaceenergyplotter static method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons"]], "chempot_vs_gamma() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma"]], "chempot_vs_gamma_plot_one() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one"]], "cleaned_up_slab (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab"]], "cn_nninfo (crystalnn.nndata attribute)": [[11, "pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo"]], "cn_weights (crystalnn.nndata attribute)": [[11, "pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights"]], "coeffs (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs"]], "color_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.color_area"]], "color_dict (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict"]], "color_palette_dict() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict"]], "color_set (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.color_set"]], "combine_neb_plots() (in module pymatgen.analysis.transition_state)": [[11, "pymatgen.analysis.transition_state.combine_neb_plots"]], "composition (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition"]], "composition (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.composition"]], "composition (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition"]], "composition (transformedpdentry property)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.composition"]], "compute_average_oxidation_state() (in module pymatgen.analysis.ewald)": [[11, "pymatgen.analysis.ewald.compute_average_oxidation_state"]], "compute_partial_energy() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy"]], "compute_sub_structure() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure"]], "compute_trigonometric_terms() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms"]], "conc_term (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term"]], "connectivity_array (voronoiconnectivity property)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array"]], "contains_peroxide() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.contains_peroxide"]], "copy() (reaction method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.copy"]], "coupling_constant() (electricfieldgradient method)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant"]], "create_slab_label (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label"]], "debug (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.debug"]], "debye_integral() (quasiharmonicdebyeapprox static method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.debye_integral"]], "debye_temperature() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.debye_temperature"]], "delta_sigma_iso (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso"]], "diff() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.diff"]], "diff() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.diff"]], "dim (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.dim"]], "dist (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.dist"]], "domain_vertices() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices"]], "domains (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains"]], "draw_graph_to_file() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file"]], "draw_graph_to_file() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file"]], "dual_cv_simp (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.dual_cv_simp"]], "e0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.e0"]], "e_surf_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.e_surf_list"]], "edge_weight_name (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name"]], "edge_weight_name (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.edge_weight_name"]], "edge_weight_unit (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit"]], "edge_weight_unit (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.edge_weight_unit"]], "efermi (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi"]], "effective_radius (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.effective_radius"]], "el_refs (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs"]], "el_refs (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs"]], "el_refs (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs"]], "elements (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.elements"]], "elements (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements"]], "elements (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.elements"]], "energy (grandpotpdentry property)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy"]], "energy (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.energy"]], "energy (pdentry property)": [[11, "id0"]], "energy (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy"]], "energy_at_conditions() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions"]], "energy_per_atom (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom"]], "ensemble_center() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center"]], "entry_dict (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict"]], "entry_dict_from_list() (in module pymatgen.analysis.surface_analysis)": [[11, "pymatgen.analysis.surface_analysis.entry_dict_from_list"]], "eta (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta"]], "eta (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.eta"]], "extend_structure_molecules (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules"]], "extend_structure_molecules (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules"]], "extend_structure_molecules (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules"]], "extend_structure_molecules (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.extend_structure_molecules"]], "extend_structure_molecules (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.extend_structure_molecules"]], "extend_structure_molecules (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules"]], "extend_structure_molecules (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules"]], "extend_structure_molecules (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules"]], "extend_structure_molecules (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules"]], "facets (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.facets"]], "facets (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.facets"]], "filter_fragment_entries() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries"]], "find_adsorption_sites() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites"]], "find_clusters() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.find_clusters"]], "find_connected_atoms() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.find_connected_atoms"]], "find_rings() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.find_rings"]], "find_stable_entry() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry"]], "find_surface_sites_by_height() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height"]], "fit() (bruteforceordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit"]], "fit() (deltafactor method)": [[11, "pymatgen.analysis.eos.DeltaFactor.fit"]], "fit() (eos method)": [[11, "pymatgen.analysis.eos.EOS.fit"]], "fit() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.fit"]], "fit() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit"]], "fit() (hungarianordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit"]], "fit() (kabschmatcher method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.fit"]], "fit() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit"]], "fit() (numericaleos method)": [[11, "pymatgen.analysis.eos.NumericalEOS.fit"]], "fit() (polynomialeos method)": [[11, "pymatgen.analysis.eos.PolynomialEOS.fit"]], "fit() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.fit"]], "fit_anonymous() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous"]], "forces (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.forces"]], "formation_energy_tol (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol"]], "fragment_and_process() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process"]], "from_bulk_and_miller() (adsorbatesitefinder class method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller"]], "from_computed_structure_entry() (slabentry static method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry"]], "from_dict() (abstractcomparator class method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.from_dict"]], "from_dict() (abstractmolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict"]], "from_dict() (balancedreaction class method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict"]], "from_dict() (compoundphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict"]], "from_dict() (computedreaction class method)": [[11, "pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict"]], "from_dict() (energymodel class method)": [[11, "pymatgen.analysis.energy_models.EnergyModel.from_dict"]], "from_dict() (ewaldsummation class method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.from_dict"]], "from_dict() (grandpotpdentry class method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict"]], "from_dict() (grandpotentialphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict"]], "from_dict() (inchimolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict"]], "from_dict() (ionentry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict"]], "from_dict() (isomorphismmolatommapper class method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict"]], "from_dict() (moleculegraph class method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.from_dict"]], "from_dict() (moleculematcher class method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict"]], "from_dict() (moleculestructurecomparator class method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict"]], "from_dict() (multientry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict"]], "from_dict() (pdentry class method)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.from_dict"]], "from_dict() (patchedphasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict"]], "from_dict() (phasediagram class method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict"]], "from_dict() (pourbaixdiagram class method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict"]], "from_dict() (pourbaixentry class method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict"]], "from_dict() (reaction class method)": [[11, "pymatgen.analysis.reaction_calculator.Reaction.from_dict"]], "from_dict() (slabentry class method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.from_dict"]], "from_dict() (structuregraph class method)": [[11, "pymatgen.analysis.graphs.StructureGraph.from_dict"]], "from_dict() (structurematcher class method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.from_dict"]], "from_dict() (thermodata class method)": [[11, "pymatgen.analysis.thermochemistry.ThermoData.from_dict"]], "from_dict() (transformedpdentry class method)": [[11, "pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict"]], "from_dir() (nebanalysis class method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.from_dir"]], "from_dos() (xps class method)": [[11, "pymatgen.analysis.xps.XPS.from_dos"]], "from_files() (workfunctionanalyzer static method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files"]], "from_maryland_notation() (chemicalshielding class method)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation"]], "from_outcars() (nebanalysis class method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.from_outcars"]], "from_preset() (cutoffdictnn static method)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.from_preset"]], "from_str() (balancedreaction static method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.from_str"]], "from_string() (balancedreaction class method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.from_string"]], "from_vasp_voigt() (piezotensor class method)": [[11, "pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt"]], "func() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.func"]], "gaussian_smear() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.gaussian_smear"]], "generate_adsorption_structures() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures"]], "generate_entry_label() (in module pymatgen.analysis.pourbaix_diagram)": [[11, "pymatgen.analysis.pourbaix_diagram.generate_entry_label"]], "generate_substitution_structures() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures"]], "get_13_bonds() (moleculestructurecomparator static method)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds"]], "get_2d_orthonormal_vector() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector"]], "get_bec_operations() (borneffectivecharge method)": [[11, "pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations"]], "get_fcm_operations() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations"]], "get_ist_operations() (internalstraintensor method)": [[11, "pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations"]], "get_all_anonymous_mappings() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings"]], "get_all_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots"]], "get_all_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots"]], "get_all_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups"]], "get_all_nn_info() (isayevnn method)": [[11, "pymatgen.analysis.local_env.IsayevNN.get_all_nn_info"]], "get_all_nn_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info"]], "get_all_nn_info() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info"]], "get_all_voronoi_polyhedra() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra"]], "get_asum_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM"]], "get_basic_functional_groups() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups"]], "get_best_electronegativity_anonymous_mapping() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping"]], "get_bonded_structure() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure"]], "get_bonded_structure() (critic2nn method)": [[11, "pymatgen.analysis.local_env.Critic2NN.get_bonded_structure"]], "get_bonded_structure() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure"]], "get_bonded_structure() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure"]], "get_centroid_2d() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.get_centroid_2d"]], "get_chempot_correction() (interfacialreactivity class method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction"]], "get_chempot_range_map() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map"]], "get_chempot_range_map() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map"]], "get_chempot_range_map_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot"]], "get_chempot_range_stability_phase() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase"]], "get_chempot_range_stability_phase() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase"]], "get_cn() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_cn"]], "get_cn() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_cn"]], "get_cn_dict() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_cn_dict"]], "get_cn_dict() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_cn_dict"]], "get_coeff() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff"]], "get_composition_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots"]], "get_composition_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots"]], "get_compound_pd() (reactiondiagram method)": [[11, "pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd"]], "get_connected_sites() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites"]], "get_connected_sites() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_connected_sites"]], "get_connections() (voronoiconnectivity method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections"]], "get_contour_pd_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot"]], "get_coordination_of_site() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site"]], "get_coordination_of_site() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site"]], "get_cost_per_kg() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg"]], "get_cost_per_mol() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol"]], "get_critical_compositions() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions"]], "get_critical_compositions() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions"]], "get_critical_original_kink_ratio() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio"]], "get_dataframe() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe"]], "get_decomp_and_e_above_hull() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull"]], "get_decomp_and_e_above_hull() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull"]], "get_decomp_and_hull_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom"]], "get_decomp_and_phase_separation_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy"]], "get_decomposition() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition"]], "get_decomposition() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition"]], "get_decomposition_energy() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy"]], "get_dimensionality_cheon() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_cheon"]], "get_dimensionality_gorai() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_gorai"]], "get_dimensionality_larsen() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_dimensionality_larsen"]], "get_disconnected_fragments() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments"]], "get_e_above_hull() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull"]], "get_el_amount() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount"]], "get_element_fraction() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction"]], "get_element_profile() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile"]], "get_element_profile() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile"]], "get_energy() (energymodel method)": [[11, "pymatgen.analysis.energy_models.EnergyModel.get_energy"]], "get_energy() (ewaldelectrostaticmodel method)": [[11, "pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy"]], "get_energy() (isingmodel method)": [[11, "pymatgen.analysis.energy_models.IsingModel.get_energy"]], "get_energy() (nsitesmodel method)": [[11, "pymatgen.analysis.energy_models.NsitesModel.get_energy"]], "get_energy() (symmetrymodel method)": [[11, "pymatgen.analysis.energy_models.SymmetryModel.get_energy"]], "get_entries() (costdb method)": [[11, "pymatgen.analysis.cost.CostDB.get_entries"]], "get_entries() (costdbcsv method)": [[11, "pymatgen.analysis.cost.CostDBCSV.get_entries"]], "get_equilibrium_reaction_energy() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy"]], "get_equilibrium_reaction_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy"]], "get_extended_surface_mesh() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh"]], "get_extrema() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.get_extrema"]], "get_facets() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.get_facets"]], "get_form_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy"]], "get_form_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom"]], "get_hash() (abstractcomparator method)": [[11, "pymatgen.analysis.structure_matcher.AbstractComparator.get_hash"]], "get_hash() (elementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.ElementComparator.get_hash"]], "get_hash() (frameworkcomparator method)": [[11, "pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash"]], "get_hash() (occupancycomparator method)": [[11, "pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash"]], "get_hash() (orderdisorderelementcomparator method)": [[11, "pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash"]], "get_hash() (speciescomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash"]], "get_hash() (spincomparator method)": [[11, "pymatgen.analysis.structure_matcher.SpinComparator.get_hash"]], "get_heteroatoms() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms"]], "get_hull_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy"]], "get_hull_energy() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy"]], "get_hull_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom"]], "get_kinks() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks"]], "get_labels() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels"]], "get_line_in_facet() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_line_in_facet"]], "get_local_order_parameters() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters"]], "get_locpot_along_slab_plot() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot"]], "get_lowest_decomposition() (costanalyzer method)": [[11, "pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition"]], "get_mapping() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping"]], "get_max_bond_distance() (jmolnn method)": [[11, "pymatgen.analysis.local_env.JmolNN.get_max_bond_distance"]], "get_max_bond_lengths() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.get_max_bond_lengths"]], "get_mi_vec() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.get_mi_vec"]], "get_molecule_hash() (abstractmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash"]], "get_molecule_hash() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash"]], "get_molecule_hash() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash"]], "get_monolayer (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer"]], "get_neighbors_of_site_with_index() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_neighbors_of_site_with_index"]], "get_next_index() (ewaldminimizer class method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.get_next_index"]], "get_nn() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn"]], "get_nn_data() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_nn_data"]], "get_nn_images() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_images"]], "get_nn_info() (brunnernn_real method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.get_nn_info"]], "get_nn_info() (brunnernn_reciprocal method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.get_nn_info"]], "get_nn_info() (brunnernn_relative method)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.get_nn_info"]], "get_nn_info() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_nn_info"]], "get_nn_info() (critic2nn method)": [[11, "pymatgen.analysis.local_env.Critic2NN.get_nn_info"]], "get_nn_info() (crystalnn method)": [[11, "pymatgen.analysis.local_env.CrystalNN.get_nn_info"]], "get_nn_info() (cutoffdictnn method)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.get_nn_info"]], "get_nn_info() (econnn method)": [[11, "pymatgen.analysis.local_env.EconNN.get_nn_info"]], "get_nn_info() (isayevnn method)": [[11, "pymatgen.analysis.local_env.IsayevNN.get_nn_info"]], "get_nn_info() (jmolnn method)": [[11, "pymatgen.analysis.local_env.JmolNN.get_nn_info"]], "get_nn_info() (minimumdistancenn method)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info"]], "get_nn_info() (minimumokeeffenn method)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info"]], "get_nn_info() (minimumvirenn method)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info"]], "get_nn_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_info"]], "get_nn_info() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_nn_info"]], "get_nn_info() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_nn_info"]], "get_nn_shell_info() (covalentbondnn method)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info"]], "get_nn_shell_info() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info"]], "get_nn_shell_info() (openbabelnn method)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info"]], "get_no_mixing_energy() (grandpotentialinterfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy"]], "get_okeeffe_distance_prediction() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_okeeffe_distance_prediction"]], "get_okeeffe_params() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.get_okeeffe_params"]], "get_order_parameters() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters"]], "get_oxi_state_decorated_structure() (bvanalyzer method)": [[11, "pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure"]], "get_parameters() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters"]], "get_pd_for_entry() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry"]], "get_percentage_bond_dist_changes() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes"]], "get_percentage_lattice_parameter_changes() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes"]], "get_percentage_volume_change() (relaxationanalyzer method)": [[11, "pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change"]], "get_phase_separation_energy() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy"]], "get_piezo() (in module pymatgen.analysis.piezo_sensitivity)": [[11, "pymatgen.analysis.piezo_sensitivity.get_piezo"]], "get_plot() (chemicalpotentialdiagram method)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot"]], "get_plot() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.get_plot"]], "get_plot() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.get_plot"]], "get_plot() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot"]], "get_plot() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_plot"]], "get_plotly() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.get_plotly"]], "get_pourbaix_domains() (pourbaixdiagram static method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains"]], "get_pourbaix_plot() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot"]], "get_principal_axis() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis"]], "get_prototypes() (aflowprototypematcher method)": [[11, "pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes"]], "get_q2() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q2"]], "get_q4() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q4"]], "get_q6() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_q6"]], "get_rand_bec() (borneffectivecharge method)": [[11, "pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC"]], "get_rand_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM"]], "get_rand_ist() (internalstraintensor method)": [[11, "pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST"]], "get_reference_energy_per_atom() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom"]], "get_rms_anonymous() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous"]], "get_rms_dist() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist"]], "get_rmsd() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd"]], "get_rot() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.get_rot"]], "get_s2_like_s1() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1"]], "get_site_energy() (ewaldsummation method)": [[11, "pymatgen.analysis.ewald.EwaldSummation.get_site_energy"]], "get_sitej() (voronoiconnectivity method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej"]], "get_special_carbon() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon"]], "get_stable_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM"]], "get_stable_entry() (pourbaixdiagram method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry"]], "get_stable_entry_at_u() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u"]], "get_structure_components() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.get_structure_components"]], "get_subgraphs_as_molecules() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules"]], "get_summary_dict() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.get_summary_dict"]], "get_supercell_matrix() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix"]], "get_surface_equilibrium() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium"]], "get_symmetrized_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM"]], "get_transformation() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation"]], "get_transition_chempots() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots"]], "get_transition_chempots() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots"]], "get_tri_area() (in module pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.get_tri_area"]], "get_type() (localstructorderparams method)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.get_type"]], "get_unit_primitive_area (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area"]], "get_unstable_fcm() (forceconstantmatrix method)": [[11, "pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM"]], "get_v() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.get_v"]], "get_valences() (bvanalyzer method)": [[11, "pymatgen.analysis.bond_valence.BVAnalyzer.get_valences"]], "get_voronoi_polyhedra() (voronoinn method)": [[11, "pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra"]], "get_warren_cowley_parameters() (in module pymatgen.analysis.disorder)": [[11, "pymatgen.analysis.disorder.get_warren_cowley_parameters"]], "get_weights_of_nn_sites() (nearneighbors method)": [[11, "pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites"]], "get_z_ordered_elmap() (in module pymatgen.analysis.bond_valence)": [[11, "pymatgen.analysis.bond_valence.get_z_ordered_elmap"]], "getmu_vertices_stability_phase() (patchedphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase"]], "getmu_vertices_stability_phase() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase"]], "gibbs_binding_energy() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy"]], "gramschmidt() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.gramschmidt"]], "grid_off (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.grid_off"]], "group_molecules() (moleculematcher method)": [[11, "pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules"]], "group_structures() (structurematcher method)": [[11, "pymatgen.analysis.structure_matcher.StructureMatcher.group_structures"]], "gruneisen_parameter() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.gruneisen_parameter"]], "haeberlen_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values"]], "halogen_list (moleculestructurecomparator attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list"]], "hkl_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.hkl_list"]], "hkl_tuple_to_str() (in module pymatgen.analysis.wulff)": [[11, "pymatgen.analysis.wulff.hkl_tuple_to_str"]], "hyperplane_entries (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries"]], "hyperplanes (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes"]], "images (nebpathfinder property)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.images"]], "index (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.index"]], "insert_node() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.insert_node"]], "insert_node() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.insert_node"]], "interpolate() (nebpathfinder method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.interpolate"]], "ion_or_solid_comp_object() (in module pymatgen.analysis.pourbaix_diagram)": [[11, "pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object"]], "ionic_element_list (moleculestructurecomparator attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list"]], "is_converged() (workfunctionanalyzer method)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged"]], "isomorphic_to() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to"]], "jimage (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.jimage"]], "kabsch() (kabschmatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch"]], "kappa (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa"]], "label (slabentry attribute)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.label"]], "labels (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.labels"]], "last_nneigh (localstructorderparams property)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh"]], "lattice (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.lattice"]], "lims (chemicalpotentialdiagram property)": [[11, "pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims"]], "link_marked_atoms() (functionalgroupextractor method)": [[11, "pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms"]], "locpot_along_c (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c"]], "maryland_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.maryland_values"]], "match() (bruteforceordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match"]], "match() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match"]], "match() (hungarianordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match"]], "match() (kabschmatcher method)": [[11, "pymatgen.analysis.molecule_matcher.KabschMatcher.match"]], "max_connectivity (voronoiconnectivity property)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity"]], "mehring_values (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.mehring_values"]], "metal_edge_extender() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.metal_edge_extender"]], "miller_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_area"]], "miller_area_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_area_dict"]], "miller_energy_dict (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_energy_dict"]], "miller_index (slabentry attribute)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.miller_index"]], "miller_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.miller_list"]], "min_entries (patchedphasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries"]], "minimize_matrix() (ewaldminimizer method)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix"]], "minimized_sum (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum"]], "minimum (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum"]], "molecules_allowed (brunnernn_real property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.molecules_allowed"]], "molecules_allowed (brunnernn_reciprocal property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.molecules_allowed"]], "molecules_allowed (brunnernn_relative property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.molecules_allowed"]], "molecules_allowed (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed"]], "molecules_allowed (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.molecules_allowed"]], "molecules_allowed (crystalnn property)": [[11, "pymatgen.analysis.local_env.CrystalNN.molecules_allowed"]], "molecules_allowed (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed"]], "molecules_allowed (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.molecules_allowed"]], "molecules_allowed (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.molecules_allowed"]], "molecules_allowed (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed"]], "molecules_allowed (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed"]], "molecules_allowed (minimumvirenn property)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed"]], "molecules_allowed (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.molecules_allowed"]], "molecules_allowed (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed"]], "molecules_allowed (voronoinn property)": [[11, "pymatgen.analysis.local_env.VoronoiNN.molecules_allowed"]], "monolayer_vs_be() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE"]], "nh2o (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O"]], "nphi (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi"]], "name (ionentry attribute)": [[11, "pymatgen.analysis.pourbaix_diagram.IonEntry.name"]], "name (moleculegraph property)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.name"]], "name (multientry property)": [[11, "pymatgen.analysis.pourbaix_diagram.MultiEntry.name"]], "name (pdentry attribute)": [[11, "pymatgen.analysis.phase_diagram.PDEntry.name"]], "name (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name"]], "name (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.name"]], "near_reduce() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce"]], "normalization_factor (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor"]], "normalize() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.normalize"]], "normalize_to() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to"]], "normalize_to_element() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element"]], "normalized_energy (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy"]], "normalized_energy_at_conditions() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions"]], "normalized_repr (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr"]], "normalized_repr_and_factor() (balancedreaction method)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor"]], "nph (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH"]], "num_atoms (pourbaixentry property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms"]], "num_ops (localstructorderparams property)": [[11, "pymatgen.analysis.local_env.LocalStructOrderParams.num_ops"]], "numerical_tol (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol"]], "off_color (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.off_color"]], "omega (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega"]], "on_wulff (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.on_wulff"]], "open_ring() (in module pymatgen.analysis.fragmenter)": [[11, "pymatgen.analysis.fragmenter.open_ring"]], "optimize_gibbs_free_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.optimize_gibbs_free_energy"]], "optimizer() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.optimizer"]], "order_phase_diagram() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.order_phase_diagram"]], "output_lists (ewaldminimizer property)": [[11, "pymatgen.analysis.ewald.EwaldMinimizer.output_lists"]], "oxide_type() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.oxide_type"]], "oxygen_edge_extender() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.oxygen_edge_extender"]], "parse_oxide() (oxidetype method)": [[11, "pymatgen.analysis.structure_analyzer.OxideType.parse_oxide"]], "pd_coords() (phasediagram method)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords"]], "pd_plot_data (pdplotter property)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data"]], "permutations() (bruteforceordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations"]], "permutations() (geneticordermatcher method)": [[11, "pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations"]], "permutations() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations"]], "plot() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.plot"]], "plot() (interfacialreactivity method)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.plot"]], "plot_all_stability_map() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map"]], "plot_ax() (eosbase method)": [[11, "pymatgen.analysis.eos.EOSBase.plot_ax"]], "plot_chempot_range_map() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map"]], "plot_element_profile() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile"]], "plot_entry_stability() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability"]], "plot_images() (nebpathfinder method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.plot_images"]], "plot_one_stability_map() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map"]], "plot_slab() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.plot_slab"]], "plot_vor_analysis() (voronoianalyzer static method)": [[11, "pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis"]], "point_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.point_energy"]], "point_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix"]], "principal_axis_system (chemicalshielding property)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system"]], "principal_axis_system (electricfieldgradient property)": [[11, "pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system"]], "process_multientry() (pourbaixdiagram static method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry"]], "products (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.products"]], "products (interfacialreactivity property)": [[11, "pymatgen.analysis.interface_reactions.InterfacialReactivity.products"]], "put_coord_inside() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.put_coord_inside"]], "pymatgen.analysis": [[11, "module-pymatgen.analysis"]], "pymatgen.analysis.adsorption": [[11, "module-pymatgen.analysis.adsorption"]], "pymatgen.analysis.bond_dissociation": [[11, "module-pymatgen.analysis.bond_dissociation"]], "pymatgen.analysis.bond_valence": [[11, "module-pymatgen.analysis.bond_valence"]], "pymatgen.analysis.chempot_diagram": [[11, "module-pymatgen.analysis.chempot_diagram"]], "pymatgen.analysis.cost": [[11, "module-pymatgen.analysis.cost"]], "pymatgen.analysis.dimensionality": [[11, "module-pymatgen.analysis.dimensionality"]], "pymatgen.analysis.disorder": [[11, "module-pymatgen.analysis.disorder"]], "pymatgen.analysis.energy_models": [[11, "module-pymatgen.analysis.energy_models"]], "pymatgen.analysis.eos": [[11, "module-pymatgen.analysis.eos"]], "pymatgen.analysis.ewald": [[11, "module-pymatgen.analysis.ewald"]], "pymatgen.analysis.excitation": [[11, "module-pymatgen.analysis.excitation"]], "pymatgen.analysis.fragmenter": [[11, "module-pymatgen.analysis.fragmenter"]], "pymatgen.analysis.functional_groups": [[11, "module-pymatgen.analysis.functional_groups"]], "pymatgen.analysis.graphs": [[11, "module-pymatgen.analysis.graphs"]], "pymatgen.analysis.hhi": [[11, "module-pymatgen.analysis.hhi"]], "pymatgen.analysis.interface": [[11, "module-pymatgen.analysis.interface"]], "pymatgen.analysis.interface_reactions": [[11, "module-pymatgen.analysis.interface_reactions"]], "pymatgen.analysis.local_env": [[11, "module-pymatgen.analysis.local_env"]], "pymatgen.analysis.molecule_matcher": [[11, "module-pymatgen.analysis.molecule_matcher"]], "pymatgen.analysis.molecule_structure_comparator": [[11, "module-pymatgen.analysis.molecule_structure_comparator"]], "pymatgen.analysis.nmr": [[11, "module-pymatgen.analysis.nmr"]], "pymatgen.analysis.path_finder": [[11, "module-pymatgen.analysis.path_finder"]], "pymatgen.analysis.phase_diagram": [[11, "module-pymatgen.analysis.phase_diagram"]], "pymatgen.analysis.piezo": [[11, "module-pymatgen.analysis.piezo"]], "pymatgen.analysis.piezo_sensitivity": [[11, "module-pymatgen.analysis.piezo_sensitivity"]], "pymatgen.analysis.pourbaix_diagram": [[11, "module-pymatgen.analysis.pourbaix_diagram"]], "pymatgen.analysis.prototypes": [[11, "module-pymatgen.analysis.prototypes"]], "pymatgen.analysis.quasiharmonic": [[11, "module-pymatgen.analysis.quasiharmonic"]], "pymatgen.analysis.reaction_calculator": [[11, "module-pymatgen.analysis.reaction_calculator"]], "pymatgen.analysis.structure_analyzer": [[11, "module-pymatgen.analysis.structure_analyzer"]], "pymatgen.analysis.structure_matcher": [[11, "module-pymatgen.analysis.structure_matcher"]], "pymatgen.analysis.surface_analysis": [[11, "module-pymatgen.analysis.surface_analysis"]], "pymatgen.analysis.thermochemistry": [[11, "module-pymatgen.analysis.thermochemistry"]], "pymatgen.analysis.transition_state": [[11, "module-pymatgen.analysis.transition_state"]], "pymatgen.analysis.wulff": [[11, "module-pymatgen.analysis.wulff"]], "pymatgen.analysis.xps": [[11, "module-pymatgen.analysis.xps"]], "qhull_data (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data"]], "qhull_entries (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries"]], "radii (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii"]], "radius (covalentradius attribute)": [[11, "pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius"]], "rand_piezo() (in module pymatgen.analysis.piezo_sensitivity)": [[11, "pymatgen.analysis.piezo_sensitivity.rand_piezo"]], "reactants (balancedreaction property)": [[11, "pymatgen.analysis.reaction_calculator.BalancedReaction.reactants"]], "real_space_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.real_space_energy"]], "real_space_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix"]], "reciprocal_space_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy"]], "reciprocal_space_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix"]], "ref_entries (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries"]], "remove_nodes() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.remove_nodes"]], "remove_nodes() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.remove_nodes"]], "reorient_z() (in module pymatgen.analysis.adsorption)": [[11, "pymatgen.analysis.adsorption.reorient_z"]], "replace_group() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.replace_group"]], "rescale_field() (staticpotential method)": [[11, "pymatgen.analysis.path_finder.StaticPotential.rescale_field"]], "results (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.results"]], "rotation_matrix_vectors() (hungarianordermatcher static method)": [[11, "pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors"]], "scaled_wulff() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff"]], "se_analyzers (nanoscalestability attribute)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers"]], "search_fragment_entries() (bonddissociationenergies method)": [[11, "pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries"]], "set_all_variables() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables"]], "set_node_attributes() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes"]], "set_node_attributes() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.set_node_attributes"]], "setup_spline() (nebanalysis method)": [[11, "pymatgen.analysis.transition_state.NEBAnalysis.setup_spline"]], "shape_factor (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.shape_factor"]], "show() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.show"]], "show() (pourbaixplotter method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show"]], "show() (wulffshape method)": [[11, "pymatgen.analysis.wulff.WulffShape.show"]], "show_area (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.show_area"]], "sigma_11 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11"]], "sigma_22 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22"]], "sigma_33 (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33"]], "sigma_iso (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso"]], "sigma_iso (chemicalshielding.marylandnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso"]], "sigma_iso (chemicalshielding.mehringnotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso"]], "simple_pca() (in module pymatgen.analysis.chempot_diagram)": [[11, "pymatgen.analysis.chempot_diagram.simple_pca"]], "simplices (phasediagram attribute)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.simplices"]], "site (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.site"]], "site_is_of_motif_type() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.site_is_of_motif_type"]], "slab (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab"]], "solid_angle() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.solid_angle"]], "solid_angle() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.solid_angle"]], "solve_equilibrium_point() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point"]], "sort() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.sort"]], "sort() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.sort"]], "sorted_sites (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites"]], "split_molecule_subgraphs() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs"]], "stable_entries (phasediagram property)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries"]], "stable_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries"]], "stable_u_range_dict() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict"]], "string_relax() (nebpathfinder static method)": [[11, "pymatgen.analysis.path_finder.NEBPathfinder.string_relax"]], "structure (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure"]], "structure (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.structure"]], "structures_allowed (brunnernn_real property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_real.structures_allowed"]], "structures_allowed (brunnernn_reciprocal property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_reciprocal.structures_allowed"]], "structures_allowed (brunnernn_relative property)": [[11, "pymatgen.analysis.local_env.BrunnerNN_relative.structures_allowed"]], "structures_allowed (covalentbondnn property)": [[11, "pymatgen.analysis.local_env.CovalentBondNN.structures_allowed"]], "structures_allowed (critic2nn property)": [[11, "pymatgen.analysis.local_env.Critic2NN.structures_allowed"]], "structures_allowed (crystalnn property)": [[11, "pymatgen.analysis.local_env.CrystalNN.structures_allowed"]], "structures_allowed (cutoffdictnn property)": [[11, "pymatgen.analysis.local_env.CutOffDictNN.structures_allowed"]], "structures_allowed (econnn property)": [[11, "pymatgen.analysis.local_env.EconNN.structures_allowed"]], "structures_allowed (jmolnn property)": [[11, "pymatgen.analysis.local_env.JmolNN.structures_allowed"]], "structures_allowed (minimumdistancenn property)": [[11, "pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed"]], "structures_allowed (minimumokeeffenn property)": [[11, "pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed"]], "structures_allowed (minimumvirenn property)": [[11, "pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed"]], "structures_allowed (nearneighbors property)": [[11, "pymatgen.analysis.local_env.NearNeighbors.structures_allowed"]], "structures_allowed (openbabelnn property)": [[11, "pymatgen.analysis.local_env.OpenBabelNN.structures_allowed"]], "structures_allowed (voronoinn property)": [[11, "pymatgen.analysis.local_env.VoronoiNN.structures_allowed"]], "sub_chempots() (in module pymatgen.analysis.surface_analysis)": [[11, "pymatgen.analysis.surface_analysis.sub_chempots"]], "substitute_group() (moleculegraph method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.substitute_group"]], "substitute_group() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.substitute_group"]], "subsurface_sites() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites"]], "sulfide_type() (in module pymatgen.analysis.structure_analyzer)": [[11, "pymatgen.analysis.structure_analyzer.sulfide_type"]], "surface_area (slabentry property)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.surface_area"]], "surface_area (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.surface_area"]], "surface_chempot_range_map() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map"]], "surface_energy() (slabentry method)": [[11, "pymatgen.analysis.surface_analysis.SlabEntry.surface_energy"]], "surface_sites (adsorbatesitefinder property)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites"]], "symm_reduce() (adsorbatesitefinder method)": [[11, "pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce"]], "symprec (nanoscalestability attribute)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.symprec"]], "tet_coord() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.tet_coord"]], "thermal_conductivity() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.thermal_conductivity"]], "to_pretty_string() (pourbaixentry method)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string"]], "tot_corner_sites (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.tot_corner_sites"]], "tot_edges (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.tot_edges"]], "total_energy (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.total_energy"]], "total_energy_matrix (ewaldsummation property)": [[11, "pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix"]], "total_surface_energy (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.total_surface_energy"]], "transform_entries() (compoundphasediagram method)": [[11, "pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries"]], "transform_to_length() (crystalnn static method)": [[11, "pymatgen.analysis.local_env.CrystalNN.transform_to_length"]], "transparency (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.transparency"]], "triangular_coord() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.triangular_coord"]], "types_and_weights_of_connections (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections"]], "types_of_coordination_environments() (structuregraph method)": [[11, "pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments"]], "ucell_entry (surfaceenergyplotter attribute)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry"]], "uniform_labels() (abstractmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels"]], "uniform_labels() (inchimolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels"]], "uniform_labels() (isomorphismmolatommapper method)": [[11, "pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels"]], "uniquelines() (in module pymatgen.analysis.phase_diagram)": [[11, "pymatgen.analysis.phase_diagram.uniquelines"]], "unprocessed_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries"]], "unstable_entries (phasediagram property)": [[11, "pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries"]], "unstable_entries (pourbaixdiagram property)": [[11, "pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries"]], "v0 (eosbase property)": [[11, "pymatgen.analysis.eos.EOSBase.v0"]], "vacuum_locpot (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot"]], "valences (valenceionicradiusevaluator property)": [[11, "pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences"]], "vibrational_free_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.vibrational_free_energy"]], "vibrational_internal_energy() (quasiharmonicdebyeapprox method)": [[11, "pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox.vibrational_internal_energy"]], "vol_tetra() (in module pymatgen.analysis.local_env)": [[11, "pymatgen.analysis.local_env.vol_tetra"]], "volume (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.volume"]], "weight (connectedsite attribute)": [[11, "pymatgen.analysis.graphs.ConnectedSite.weight"]], "weight_statistics (structuregraph property)": [[11, "pymatgen.analysis.graphs.StructureGraph.weight_statistics"]], "weighted_surface_energy (wulffshape property)": [[11, "pymatgen.analysis.wulff.WulffShape.weighted_surface_energy"]], "with_edges() (moleculegraph static method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_edges"]], "with_edges() (structuregraph static method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_edges"]], "with_empty_graph() (moleculegraph class method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph"]], "with_empty_graph() (structuregraph class method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_empty_graph"]], "with_local_env_strategy() (moleculegraph static method)": [[11, "pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy"]], "with_local_env_strategy() (structuregraph static method)": [[11, "pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy"]], "work_function (workfunctionanalyzer attribute)": [[11, "pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function"]], "write_image() (pdplotter method)": [[11, "pymatgen.analysis.phase_diagram.PDPlotter.write_image"]], "wulff_cv_simp (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.wulff_cv_simp"]], "wulff_from_chempot() (surfaceenergyplotter method)": [[11, "pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot"]], "wulff_gform_and_r() (nanoscalestability method)": [[11, "pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r"]], "wulff_pt_list (wulffshape attribute)": [[11, "pymatgen.analysis.wulff.WulffShape.wulff_pt_list"]], "zero_d_graph_to_molecule_graph() (in module pymatgen.analysis.dimensionality)": [[11, "pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph"]], "zeta (chemicalshielding.haeberlennotation attribute)": [[11, "pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta"]], "pymatgen.analysis.chemenv": [[12, "module-pymatgen.analysis.chemenv"]], "atom (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM"]], "abstractenvironmentnode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode"]], "ce_nnbces_nbces_ligands (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS"]], "coordination_environment (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT"]], "connectedcomponent (class in pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent"]], "connectivityfinder (class in pymatgen.analysis.chemenv.connectivity.connectivity_finder)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder"]], "default_extensions (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS"]], "environmentnode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode"]], "ligands_arrangement (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT"]], "neighboring_ces (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES"]], "neighboring_coordination_environments (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS"]], "neighbors_ligands_arrangement (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT"]], "number_of_ligands_for_each_neighboring_ce (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE"]], "number_of_ligands_for_each_neighboring_coordination_environment (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT"]], "number_of_neighboring_ces (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES"]], "number_of_neighboring_coordination_environments (abstractenvironmentnode attribute)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS"]], "structureconnectivity (class in pymatgen.analysis.chemenv.connectivity.structure_connectivity)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity"]], "add_bonds() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds"]], "add_sites() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites"]], "as_dict() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict"]], "as_dict() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict"]], "atom_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol"]], "ce (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce"]], "ce_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol"]], "compute_periodicity() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity"]], "compute_periodicity_all_simple_paths_algorithm() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm"]], "compute_periodicity_cycle_basis() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis"]], "coordination_environment (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment"]], "coordination_environment (environmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment"]], "coordination_sequence() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence"]], "description() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description"]], "draw_network() (in module pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.draw_network"]], "elastic_centered_graph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph"]], "environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph"]], "everything_equal() (abstractenvironmentnode method)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal"]], "everything_equal() (environmentnode method)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal"]], "from_dict() (connectedcomponent class method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict"]], "from_dict() (structureconnectivity class method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict"]], "from_graph() (connectedcomponent class method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph"]], "get_connected_components() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components"]], "get_delta_image() (in module pymatgen.analysis.chemenv.connectivity.structure_connectivity)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image"]], "get_environment_node() (in module pymatgen.analysis.chemenv.connectivity.environment_nodes)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node"]], "get_structure_connectivity() (connectivityfinder method)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity"]], "graph (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph"]], "is_0d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d"]], "is_1d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d"]], "is_2d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d"]], "is_3d (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d"]], "is_periodic (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic"]], "isite (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite"]], "make_supergraph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph"]], "make_supergraph() (in module pymatgen.analysis.chemenv.connectivity.connected_components)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph"]], "mp_symbol (abstractenvironmentnode property)": [[13, "pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol"]], "periodicity (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity"]], "periodicity_vectors (connectedcomponent property)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors"]], "print_links() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links"]], "pymatgen.analysis.chemenv.connectivity": [[13, "module-pymatgen.analysis.chemenv.connectivity"]], "pymatgen.analysis.chemenv.connectivity.connected_components": [[13, "module-pymatgen.analysis.chemenv.connectivity.connected_components"]], "pymatgen.analysis.chemenv.connectivity.connectivity_finder": [[13, "module-pymatgen.analysis.chemenv.connectivity.connectivity_finder"]], "pymatgen.analysis.chemenv.connectivity.environment_nodes": [[13, "module-pymatgen.analysis.chemenv.connectivity.environment_nodes"]], "pymatgen.analysis.chemenv.connectivity.structure_connectivity": [[13, "module-pymatgen.analysis.chemenv.connectivity.structure_connectivity"]], "setup_atom_environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph"]], "setup_atom_environments_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph"]], "setup_connectivity_description() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description"]], "setup_environment_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph"]], "setup_environments_subgraph() (structureconnectivity method)": [[13, "pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph"]], "setup_parameters() (connectivityfinder method)": [[13, "pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters"]], "show_graph() (connectedcomponent method)": [[13, "pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph"]], "ac (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC"]], "ac (detailedvoronoicontainer attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC"]], "ac (distanceangleareanbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC"]], "ac (structureenvironments attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC"]], "allowed_hints_types (coordinationgeometry.neighborssetshints attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES"]], "abstractchemenvalgorithm (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"]], "abstractchemenvstrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"]], "abstractgeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry"]], "additionalconditionint (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"]], "allcoordinationgeometries (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries"]], "anglecutofffloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat"]], "anglenbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight"]], "angleplateaunbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight"]], "bva_distance_scale_factors (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS"]], "cnbiasnbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight"]], "csmfloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat"]], "csm_skip_separation_plane_algo (coordinationgeometry attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO"]], "chemicalenvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments"]], "coordinationgeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"]], "coordinationgeometry.neighborssetshints (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints"]], "default_additional_condition (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION"]], "default_additional_condition (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION"]], "default_angle_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF"]], "default_bva_distance_scale_factor (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR"]], "default_ce_estimator (multiweightschemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR"]], "default_ce_estimator (weightednbsetchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR"]], "default_continuous_symmetry_measure_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF"]], "default_distance_cutoff (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF"]], "default_effective_csm_estimator (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR"]], "default_effective_csm_estimator (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR"]], "default_max_dist (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST"]], "default_spg_analyzer_options (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS"]], "default_statistics_fields (lightstructureenvironments attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS"]], "default_strategy (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY"]], "default_surface_definition (distanceangleareanbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION"]], "default_symmetry_measure_type (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_symmetry_measure_type (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_symmetry_measure_type (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE"]], "default_target_environments (targettedpenaltiedabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargettedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS"]], "default_weight_estimator (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR"]], "default_weight_estimator (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR"]], "delta_max_oxidation_state (lightstructureenvironments attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE"]], "deltacsmnbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight"]], "deltadistancenbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight"]], "detailedvoronoicontainer (class in pymatgen.analysis.chemenv.coordination_environments.voronoi)": [[14, "pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer"]], "distanceangleareanbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight"]], "distancecutofffloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat"]], "distancenbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight"]], "distanceplateaunbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight"]], "explicitpermutationsalgorithm (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm"]], "iucr_symbol (coordinationgeometry property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol"]], "iucr_symbol_str (coordinationgeometry property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str"]], "iupac_symbol (coordinationgeometry property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol"]], "iupac_symbol_str (coordinationgeometry property)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str"]], "lightstructureenvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments"]], "lightstructureenvironments.neighborsset (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments)": [[14, "pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet"]], "localgeometryfinder (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder"]], "multiweightschemenvstrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy"]], "nbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"]], "normalizedangledistancenbsetweight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight"]], "presets (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS"]], "short_name (anglenbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME"]], "short_name (angleplateaunbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME"]], "short_name (cnbiasnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME"]], "short_name (deltacsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME"]], "short_name (deltadistancenbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME"]], "short_name (distanceangleareanbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME"]], "short_name (distancenbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME"]], "short_name (distanceplateaunbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME"]], "short_name (normalizedangledistancenbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME"]], "short_name (selfcsmnbsetweight attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME"]], "strategy_description (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION"]], "strategy_description (multiweightschemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION"]], "strategy_description (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION"]], "strategy_description (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION"]], "strategy_description (weightednbsetchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION"]], "strategy_info_fields (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS"]], "strategy_options (abstractchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS"]], "strategy_options (simpleabundancechemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS"]], "strategy_options (simplestchemenvstrategy attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS"]], "structure_refinement_none (localgeometryfinder attribute)": [[14, "pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE"]], "structure_refinement_refined (localgeometryfinder attribute)": [[14, 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"pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing"]], "power2_inverse_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing"]], "power2_inverse_power2_decreasing() (csminfiniteratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing"]], "power2_inverse_power2_decreasing() (ratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing"]], "power2_inverse_power2_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing"]], "power2_inverse_powern_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing"]], "power2_tangent_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing"]], "power3_step() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.power3_step"]], "powern_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing"]], "powern_parts_step() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step"]], "prime_factors() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.prime_factors"]], "project_and_to2dim() (plane method)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim"]], "project_and_to2dim_ordered_indices() (plane method)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices"]], "projectionpoints() (plane method)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints"]], "pymatgen.analysis.chemenv.utils": [[16, "module-pymatgen.analysis.chemenv.utils"]], "pymatgen.analysis.chemenv.utils.chemenv_config": [[16, "module-pymatgen.analysis.chemenv.utils.chemenv_config"]], "pymatgen.analysis.chemenv.utils.chemenv_errors": [[16, "module-pymatgen.analysis.chemenv.utils.chemenv_errors"]], "pymatgen.analysis.chemenv.utils.coordination_geometry_utils": [[16, "module-pymatgen.analysis.chemenv.utils.coordination_geometry_utils"]], "pymatgen.analysis.chemenv.utils.defs_utils": [[16, "module-pymatgen.analysis.chemenv.utils.defs_utils"]], "pymatgen.analysis.chemenv.utils.func_utils": [[16, "module-pymatgen.analysis.chemenv.utils.func_utils"]], "pymatgen.analysis.chemenv.utils.graph_utils": [[16, "module-pymatgen.analysis.chemenv.utils.graph_utils"]], "pymatgen.analysis.chemenv.utils.math_utils": [[16, "module-pymatgen.analysis.chemenv.utils.math_utils"]], "pymatgen.analysis.chemenv.utils.scripts_utils": [[16, "module-pymatgen.analysis.chemenv.utils.scripts_utils"]], "quarter_ellipsis_functions() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions"]], "ratios() (csmfiniteratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios"]], "ratios() (csminfiniteratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios"]], "rectangle_surface_intersection() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection"]], "rotatecoords() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords"]], "rotatecoordsopt() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt"]], "save() (chemenvconfig method)": [[16, "pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save"]], "scale_and_clamp() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp"]], "separation_in_list() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list"]], "setup() (chemenvconfig method)": [[16, "pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup"]], "setup_package_options() (chemenvconfig method)": [[16, "pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options"]], "setup_parameters() (abstractratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters"]], "smootherstep() (csmfiniteratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep"]], "smootherstep() (deltacsmratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep"]], "smootherstep() (ratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep"]], "smootherstep() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.smootherstep"]], "smoothstep() (csmfiniteratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep"]], "smoothstep() (ratiofunction method)": [[16, "pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep"]], "smoothstep() (in module pymatgen.analysis.chemenv.utils.math_utils)": [[16, "pymatgen.analysis.chemenv.utils.math_utils.smoothstep"]], "sort_separation() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation"]], "sort_separation_tuple() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple"]], "spline_functions() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions"]], "validate() (multigraphcycle method)": [[16, "pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate"]], "validate() (simplegraphcycle method)": [[16, "pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate"]], "vectorstomatrix() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)": [[16, "pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix"]], "visualize() (in module pymatgen.analysis.chemenv.utils.scripts_utils)": [[16, "pymatgen.analysis.chemenv.utils.scripts_utils.visualize"]], "available_radiation (xrdcalculator attribute)": [[17, "pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION"]], "abstractdiffractionpatterncalculator (class in pymatgen.analysis.diffraction.core)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"]], "diffractionpattern (class in pymatgen.analysis.diffraction.core)": [[17, "pymatgen.analysis.diffraction.core.DiffractionPattern"]], "ndcalculator (class in pymatgen.analysis.diffraction.neutron)": [[17, "pymatgen.analysis.diffraction.neutron.NDCalculator"]], "scaled_intensity_tol (abstractdiffractionpatterncalculator attribute)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL"]], "temcalculator (class in pymatgen.analysis.diffraction.tem)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator"]], "two_theta_tol (abstractdiffractionpatterncalculator attribute)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL"]], "xlabel (diffractionpattern attribute)": [[17, "pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL"]], "xrdcalculator (class in pymatgen.analysis.diffraction.xrd)": [[17, "pymatgen.analysis.diffraction.xrd.XRDCalculator"]], "ylabel (diffractionpattern attribute)": [[17, "pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL"]], "bragg_angles() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles"]], "cell_intensity() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity"]], "cell_scattering_factors() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors"]], "electron_scattering_factors() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors"]], "generate_points() (temcalculator static method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points"]], "get_first_point() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point"]], "get_interplanar_angle() (temcalculator static method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle"]], "get_interplanar_spacings() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings"]], "get_pattern() (abstractdiffractionpatterncalculator method)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern"]], "get_pattern() (ndcalculator method)": [[17, "pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern"]], "get_pattern() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern"]], "get_pattern() (xrdcalculator method)": [[17, "pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern"]], "get_plot() (abstractdiffractionpatterncalculator method)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot"]], "get_plot_2d() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d"]], "get_plot_2d_concise() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise"]], "get_plot_coeffs() (temcalculator static method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs"]], "get_positions() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions"]], "get_s2() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2"]], "get_unique_families() (in module pymatgen.analysis.diffraction.core)": [[17, "pymatgen.analysis.diffraction.core.get_unique_families"]], "is_parallel() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel"]], "normalized_cell_intensity() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity"]], "plot_structures() (abstractdiffractionpatterncalculator method)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures"]], "pymatgen.analysis.diffraction": [[17, "module-pymatgen.analysis.diffraction"]], "pymatgen.analysis.diffraction.core": [[17, "module-pymatgen.analysis.diffraction.core"]], "pymatgen.analysis.diffraction.neutron": [[17, "module-pymatgen.analysis.diffraction.neutron"]], "pymatgen.analysis.diffraction.tem": [[17, "module-pymatgen.analysis.diffraction.tem"]], "pymatgen.analysis.diffraction.xrd": [[17, "module-pymatgen.analysis.diffraction.xrd"]], "show_plot() (abstractdiffractionpatterncalculator method)": [[17, "pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot"]], "tem_dots() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots"]], "wavelength_rel() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel"]], "x_ray_factors() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors"]], "zone_axis_filter() (temcalculator method)": [[17, "pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter"]], "compliancetensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ComplianceTensor"]], "deformation (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.Deformation"]], "deformedstructureset (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.DeformedStructureSet"]], "elastictensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor"]], "elastictensorexpansion (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion"]], "gpa_to_ev_a3 (nthorderelastictensor attribute)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3"]], "nthorderelastictensor (class in pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor"]], "strain (class in pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.Strain"]], "stress (class in pymatgen.analysis.elasticity.stress)": [[18, "pymatgen.analysis.elasticity.stress.Stress"]], "apply_to_structure() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure"]], "cahill_thermalcond() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond"]], "calculate_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress"]], "calculate_stress() (nthorderelastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress"]], "clarke_thermalcond() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond"]], "compliance_tensor (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor"]], "convert_strain_to_deformation() (in module pymatgen.analysis.elasticity.strain)": [[18, "pymatgen.analysis.elasticity.strain.convert_strain_to_deformation"]], "debye_temperature() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature"]], "dev_principal_invariants (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants"]], "deviator_stress (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.deviator_stress"]], "diff_fit() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.diff_fit"]], "directional_elastic_mod() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod"]], "directional_poisson_ratio() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio"]], "energy_density() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density"]], "energy_density() (nthorderelastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density"]], "find_eq_stress() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.find_eq_stress"]], "from_deformation() (strain class method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.from_deformation"]], "from_diff_fit() (elastictensorexpansion class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit"]], "from_diff_fit() (nthorderelastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit"]], "from_independent_strains() (elastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains"]], "from_index_amount() (deformation class method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.from_index_amount"]], "from_index_amount() (strain class method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.from_index_amount"]], "from_pseudoinverse() (elastictensor class method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse"]], "g_reuss (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss"]], "g_voigt (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt"]], "g_vrh (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh"]], "generate_pseudo() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.generate_pseudo"]], "get_compliance_expansion() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion"]], "get_deformation_matrix() (strain method)": [[18, "pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix"]], "get_diff_coeff() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_diff_coeff"]], "get_effective_ecs() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs"]], "get_ggt() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt"]], "get_gruneisen_parameter() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter"]], "get_heat_capacity() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity"]], "get_perturbed_indices() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices"]], "get_stability_criteria() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria"]], "get_strain_from_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress"]], "get_strain_state_dict() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_strain_state_dict"]], "get_structure_property_dict() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict"]], "get_symbol_list() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.get_symbol_list"]], "get_symmetric_wallace_tensor() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor"]], "get_tgt() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt"]], "get_wallace_tensor() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor"]], "get_yield_stress() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress"]], "green_kristoffel() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel"]], "green_lagrange_strain (deformation property)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain"]], "homogeneous_poisson (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson"]], "is_independent() (deformation method)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.is_independent"]], "k_reuss (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss"]], "k_voigt (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt"]], "k_vrh (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh"]], "long_v() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v"]], "mean_stress (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.mean_stress"]], "omega() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega"]], "order (elastictensorexpansion property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order"]], "order (nthorderelastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order"]], "piola_kirchoff_1() (stress method)": [[18, "pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1"]], "piola_kirchoff_2() (stress method)": [[18, "pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2"]], "property_dict (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict"]], "pymatgen.analysis.elasticity": [[18, "module-pymatgen.analysis.elasticity"]], "pymatgen.analysis.elasticity.elastic": [[18, "module-pymatgen.analysis.elasticity.elastic"]], "pymatgen.analysis.elasticity.strain": [[18, "module-pymatgen.analysis.elasticity.strain"]], "pymatgen.analysis.elasticity.stress": [[18, "module-pymatgen.analysis.elasticity.stress"]], "raise_error_if_unphysical() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.raise_error_if_unphysical"]], "snyder_ac() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac"]], "snyder_opt() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt"]], "snyder_total() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total"]], "subs() (in module pymatgen.analysis.elasticity.elastic)": [[18, "pymatgen.analysis.elasticity.elastic.subs"]], "symbol (deformation attribute)": [[18, "pymatgen.analysis.elasticity.strain.Deformation.symbol"]], "symbol (nthorderelastictensor attribute)": [[18, "pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol"]], "symbol (strain attribute)": [[18, "pymatgen.analysis.elasticity.strain.Strain.symbol"]], "symbol (stress attribute)": [[18, "pymatgen.analysis.elasticity.stress.Stress.symbol"]], "thermal_expansion_coeff() (elastictensorexpansion method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff"]], "trans_v() (elastictensor method)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v"]], "universal_anisotropy (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy"]], "von_mises (stress property)": [[18, "pymatgen.analysis.elasticity.stress.Stress.von_mises"]], "von_mises_strain (strain property)": [[18, "pymatgen.analysis.elasticity.strain.Strain.von_mises_strain"]], "y_mod (elastictensor property)": [[18, "pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod"]], "energytrend (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend"]], "polarization (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization"]], "polarizationlattice (class in pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice"]], "calc_ionic() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.calc_ionic"]], "endpoints_minima() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima"]], "from_outcars_and_structures() (polarization class method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures"]], "get_lattice_quanta() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta"]], "get_nearest_site() (polarizationlattice method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice.get_nearest_site"]], "get_pelecs_and_pions() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions"]], "get_polarization_change() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change"]], "get_polarization_change_norm() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm"]], "get_same_branch_polarization_data() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data"]], "get_total_ionic_dipole() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole"]], "max_spline_jump() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump"]], "max_spline_jumps() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps"]], "pymatgen.analysis.ferroelectricity": [[19, "module-pymatgen.analysis.ferroelectricity"]], "pymatgen.analysis.ferroelectricity.polarization": [[19, "module-pymatgen.analysis.ferroelectricity.polarization"]], "same_branch_splines() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines"]], "smoothness() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness"]], "smoothness() (polarization method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness"]], "spline() (energytrend method)": [[19, "pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline"]], "zval_dict_from_potcar() (in module pymatgen.analysis.ferroelectricity.polarization)": [[19, "pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar"]], "grainboundary (class in pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary"]], "grainboundarygenerator (class in pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator"]], "as_dict() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.as_dict"]], "bottom_grain (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.bottom_grain"]], "coincidents (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.coincidents"]], "copy() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.copy"]], "enum_possible_plane_cubic() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_possible_plane_cubic"]], "enum_sigma_cubic() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_cubic"]], "enum_sigma_hex() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_hex"]], "enum_sigma_ort() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_ort"]], "enum_sigma_rho() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_rho"]], "enum_sigma_tet() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.enum_sigma_tet"]], "fix_pbc() (in module pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.fix_pbc"]], "from_dict() (grainboundary class method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.from_dict"]], "gb_from_parameters() (grainboundarygenerator method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.gb_from_parameters"]], "get_ratio() (grainboundarygenerator method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_ratio"]], "get_rotation_angle_from_sigma() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_rotation_angle_from_sigma"]], "get_sorted_structure() (grainboundary method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.get_sorted_structure"]], "get_trans_mat() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.get_trans_mat"]], "pymatgen.analysis.gb": [[20, "module-pymatgen.analysis.gb"]], "pymatgen.analysis.gb.grain": [[20, "module-pymatgen.analysis.gb.grain"]], "reduce_mat() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.reduce_mat"]], "sigma (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.sigma"]], "sigma_from_site_prop (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.sigma_from_site_prop"]], "slab_from_csl() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.slab_from_csl"]], "symm_group_cubic() (in module pymatgen.analysis.gb.grain)": [[20, "pymatgen.analysis.gb.grain.symm_group_cubic"]], "top_grain (grainboundary property)": [[20, "pymatgen.analysis.gb.grain.GrainBoundary.top_grain"]], "vec_to_surface() (grainboundarygenerator static method)": [[20, "pymatgen.analysis.gb.grain.GrainBoundaryGenerator.vec_to_surface"]], "coherentinterfacebuilder (class in pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder"]], "substrateanalyzer (class in pymatgen.analysis.interfaces.substrate_analyzer)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer"]], "substratematch (class in pymatgen.analysis.interfaces.substrate_analyzer)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch"]], "zslgenerator (class in pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator"]], "zslmatch (class in pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch"]], "calculate() (substrateanalyzer method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate"]], "elastic_energy (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy"]], "fast_norm() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.fast_norm"]], "film_miller (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller"]], "film_sl_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors"]], "film_transformation (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation"]], "film_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors"]], "from_2d_to_3d() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d"]], "from_zsl() (substratematch class method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl"]], "gen_sl_transform_matrices() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices"]], "generate_sl_transformation_sets() (zslgenerator method)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets"]], "generate_surface_vectors() (substrateanalyzer method)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors"]], "get_2d_transform() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform"]], "get_equiv_transformations() (zslgenerator method)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations"]], "get_factors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.get_factors"]], "get_interfaces() (coherentinterfacebuilder method)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces"]], "get_rot_3d_for_2d() (in module pymatgen.analysis.interfaces.coherent_interfaces)": [[21, "pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d"]], "ground_state_energy (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy"]], "is_same_vectors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.is_same_vectors"]], "match_area (zslmatch property)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area"]], "match_transformation (zslmatch property)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation"]], "pymatgen.analysis.interfaces": [[21, "module-pymatgen.analysis.interfaces"]], "pymatgen.analysis.interfaces.coherent_interfaces": [[21, "module-pymatgen.analysis.interfaces.coherent_interfaces"]], "pymatgen.analysis.interfaces.substrate_analyzer": [[21, "module-pymatgen.analysis.interfaces.substrate_analyzer"]], "pymatgen.analysis.interfaces.zsl": [[21, "module-pymatgen.analysis.interfaces.zsl"]], "reduce_vectors() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.reduce_vectors"]], "rel_angle() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.rel_angle"]], "rel_strain() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.rel_strain"]], "strain (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain"]], "substrate_miller (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller"]], "substrate_sl_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors"]], "substrate_transformation (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation"]], "substrate_vectors (zslmatch attribute)": [[21, "pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors"]], "total_energy (substratematch property)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy"]], "vec_angle() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.vec_angle"]], "vec_area() (in module pymatgen.analysis.interfaces.zsl)": [[21, "pymatgen.analysis.interfaces.zsl.vec_area"]], "von_mises_strain (substratematch attribute)": [[21, "pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain"]], "afm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.AFM"]], "collinearmagneticstructureanalyzer (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer"]], "fm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.FM"]], "fim (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.FiM"]], "heisenbergmapper (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper"]], "heisenbergmodel (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel"]], "heisenbergscreener (class in pymatgen.analysis.magnetism.heisenberg)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener"]], "jahntelleranalyzer (class in pymatgen.analysis.magnetism.jahnteller)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer"]], "magneticdeformation (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation"]], "magneticstructureenumerator (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator"]], "nm (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.NM"]], "ordering (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering"]], "overwritemagmommode (class in pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"]], "unknown (ordering attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.Ordering.Unknown"]], "as_dict() (heisenbergmodel method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict"]], "available_strategies (magneticstructureenumerator attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies"]], "deformation (magneticdeformation attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation"]], "estimate_exchange() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange"]], "from_dict() (heisenbergmodel class method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict"]], "get_analysis() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis"]], "get_analysis_and_structure() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure"]], "get_exchange() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange"]], "get_exchange_group_info() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info"]], "get_ferromagnetic_structure() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure"]], "get_heisenberg_model() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model"]], "get_interaction_graph() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph"]], "get_low_energy_orderings() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings"]], "get_magnitude_of_effect_from_species() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species"]], "get_magnitude_of_effect_from_spin_config() (jahntelleranalyzer static method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config"]], "get_mft_temperature() (heisenbergmapper method)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature"]], "get_nonmagnetic_structure() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure"]], "get_structure_with_only_magnetic_atoms() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms"]], "get_structure_with_spin() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin"]], "is_jahn_teller_active() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active"]], "is_magnetic (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic"]], "magmoms (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms"]], "magnetic_deformation() (in module pymatgen.analysis.magnetism.analyzer)": [[22, "pymatgen.analysis.magnetism.analyzer.magnetic_deformation"]], "magnetic_species_and_magmoms (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms"]], "matches_ordering() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering"]], "mu_so() (jahntelleranalyzer static method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so"]], "none (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none"]], "normalize (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize"]], "number_of_magnetic_sites (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites"]], "number_of_unique_magnetic_sites() (collinearmagneticstructureanalyzer method)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites"]], "ordering (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering"]], "pymatgen.analysis.magnetism": [[22, "module-pymatgen.analysis.magnetism"]], "pymatgen.analysis.magnetism.analyzer": [[22, "module-pymatgen.analysis.magnetism.analyzer"]], "pymatgen.analysis.magnetism.heisenberg": [[22, "module-pymatgen.analysis.magnetism.heisenberg"]], "pymatgen.analysis.magnetism.jahnteller": [[22, "module-pymatgen.analysis.magnetism.jahnteller"]], "replace_all (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all"]], "respect_sign (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign"]], "respect_zero (overwritemagmommode attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zero"]], "screened_energies (heisenbergscreener attribute)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies"]], "screened_structures (heisenbergscreener attribute)": [[22, "pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures"]], "tag_structure() (jahntelleranalyzer method)": [[22, "pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure"]], "type (magneticdeformation attribute)": [[22, "pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type"]], "types_of_magnetic_specie (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie"]], "types_of_magnetic_species (collinearmagneticstructureanalyzer property)": [[22, "pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species"]], "absorption_coefficient() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.absorption_coefficient"]], "get_dir_indir_gap() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.get_dir_indir_gap"]], "matrix_eigvals() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.matrix_eigvals"]], "optics() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.optics"]], "parse_dielectric_data() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.parse_dielectric_data"]], "pymatgen.analysis.solar": [[23, "module-pymatgen.analysis.solar"]], "pymatgen.analysis.solar.slme": [[23, "module-pymatgen.analysis.solar.slme"]], "slme() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.slme"]], "to_matrix() (in module pymatgen.analysis.solar.slme)": [[23, "pymatgen.analysis.solar.slme.to_matrix"]], "dlsvolumepredictor (class in pymatgen.analysis.structure_prediction.volume_predictor)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor"]], "rlsvolumepredictor (class in pymatgen.analysis.structure_prediction.volume_predictor)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor"]], "substitutionpredictor (class in pymatgen.analysis.structure_prediction.substitution_probability)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor"]], "substitutionprobability (class in pymatgen.analysis.structure_prediction.substitution_probability)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability"]], "substitutor (class in pymatgen.analysis.structure_prediction.substitutor)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor"]], "as_dict() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict"]], "composition_prediction() (substitutionpredictor method)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction"]], "from_dict() (substitutor class method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict"]], "get_allowed_species() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species"]], "get_dopants_from_shannon_radii() (in module pymatgen.analysis.structure_prediction.dopant_predictor)": [[24, "pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii"]], "get_dopants_from_substitution_probabilities() (in module pymatgen.analysis.structure_prediction.dopant_predictor)": [[24, "pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities"]], "get_predicted_structure() (dlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure"]], "get_predicted_structure() (rlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure"]], "list_prediction() (substitutionpredictor method)": [[24, "pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction"]], "pred_from_comp() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp"]], "pred_from_list() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list"]], "pred_from_structures() (substitutor method)": [[24, "pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures"]], "predict() (dlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict"]], "predict() (rlsvolumepredictor method)": [[24, "pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict"]], "pymatgen.analysis.structure_prediction": [[24, "module-pymatgen.analysis.structure_prediction"]], "pymatgen.analysis.structure_prediction.dopant_predictor": [[24, "module-pymatgen.analysis.structure_prediction.dopant_predictor"]], "pymatgen.analysis.structure_prediction.substitution_probability": [[24, "module-pymatgen.analysis.structure_prediction.substitution_probability"]], "pymatgen.analysis.structure_prediction.substitutor": [[24, "module-pymatgen.analysis.structure_prediction.substitutor"]], "pymatgen.analysis.structure_prediction.volume_predictor": [[24, "module-pymatgen.analysis.structure_prediction.volume_predictor"]], "socspillage (class in pymatgen.analysis.topological.spillage)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage"]], "isclose() (socspillage static method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.isclose"]], "orth() (socspillage static method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.orth"]], "overlap_so_spinpol() (socspillage method)": [[25, "pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol"]], "pymatgen.analysis.topological": [[25, "module-pymatgen.analysis.topological"]], "pymatgen.analysis.topological.spillage": [[25, "module-pymatgen.analysis.topological.spillage"]], "xas (class in pymatgen.analysis.xas.spectrum)": [[26, "pymatgen.analysis.xas.spectrum.XAS"]], "xlabel (xas attribute)": [[26, "pymatgen.analysis.xas.spectrum.XAS.XLABEL"]], "ylabel (xas attribute)": [[26, "pymatgen.analysis.xas.spectrum.XAS.YLABEL"]], "pymatgen.analysis.xas": [[26, "module-pymatgen.analysis.xas"]], "pymatgen.analysis.xas.spectrum": [[26, "module-pymatgen.analysis.xas.spectrum"]], "site_weighted_spectrum() (in module pymatgen.analysis.xas.spectrum)": [[26, "pymatgen.analysis.xas.spectrum.site_weighted_spectrum"]], "stitch() (xas method)": [[26, "pymatgen.analysis.xas.spectrum.XAS.stitch"]], "pymatgen.apps": [[27, "module-pymatgen.apps"]], "abstractelectrode (class in pymatgen.apps.battery.battery_abc)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode"]], "abstractvoltagepair (class in pymatgen.apps.battery.battery_abc)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair"]], "batteryanalyzer (class in pymatgen.apps.battery.analyzer)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer"]], "conversionelectrode (class in pymatgen.apps.battery.conversion_battery)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode"]], "conversionvoltagepair (class in pymatgen.apps.battery.conversion_battery)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair"]], "insertionelectrode (class in pymatgen.apps.battery.insertion_battery)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode"]], "insertionvoltagepair (class in pymatgen.apps.battery.insertion_battery)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair"]], "voltageprofileplotter (class in pymatgen.apps.battery.plotter)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter"]], "add_electrode() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode"]], "as_dict_legacy() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy"]], "entries_charge (conversionvoltagepair attribute)": [[28, "id14"], [28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge"]], "entries_discharge (conversionvoltagepair attribute)": [[28, "id15"], [28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge"]], "entry_charge (insertionvoltagepair attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge"]], "entry_discharge (insertionvoltagepair attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge"]], "frac_charge (abstractvoltagepair attribute)": [[28, "id4"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge"]], "frac_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge"]], "frac_discharge (abstractvoltagepair attribute)": [[28, "id5"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge"]], "frac_discharge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge"]], "framework (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.framework"]], "framework (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework"]], "framework_formula (abstractelectrode attribute)": [[28, "id0"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula"]], "framework_formula (abstractvoltagepair attribute)": [[28, "id6"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula"]], "from_composition_and_entries() (conversionelectrode class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries"]], "from_composition_and_pd() (conversionelectrode class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd"]], "from_dict_legacy() (insertionelectrode class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy"]], "from_entries() (insertionelectrode class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries"]], "from_entries() (insertionvoltagepair class method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries"]], "from_steps() (conversionvoltagepair class method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps"]], "fully_charged_entry (insertionelectrode property)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry"]], "fully_discharged_entry (insertionelectrode property)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry"]], "get_all_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries"]], "get_average_voltage() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage"]], "get_capacity_grav() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav"]], "get_capacity_vol() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol"]], "get_energy_density() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density"]], "get_max_capgrav() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav"]], "get_max_capvol() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol"]], "get_max_instability() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability"]], "get_max_muo2() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2"]], "get_min_instability() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability"]], "get_min_muo2() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2"]], "get_plot() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot"]], "get_plot_data() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data"]], "get_plotly_figure() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure"]], "get_removals_int_oxid() (batteryanalyzer method)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid"]], "get_specific_energy() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy"]], "get_stable_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries"]], "get_sub_electrodes() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes"]], "get_sub_electrodes() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes"]], "get_sub_electrodes() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes"]], "get_summary_dict() (abstractelectrode method)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict"]], "get_summary_dict() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict"]], "get_summary_dict() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict"]], "get_unstable_entries() (insertionelectrode method)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries"]], "initial_comp (conversionelectrode property)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp"]], "initial_comp_formula (conversionelectrode attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula"]], "is_redox_active_intercalation() (in module pymatgen.apps.battery.analyzer)": [[28, "pymatgen.apps.battery.analyzer.is_redox_active_intercalation"]], "is_super_electrode() (conversionelectrode method)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode"]], "mah (abstractvoltagepair attribute)": [[28, "id7"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh"]], "mah (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh"]], "mass_charge (abstractvoltagepair attribute)": [[28, "id8"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge"]], "mass_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge"]], "mass_discharge (abstractvoltagepair attribute)": [[28, "id9"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge"]], "mass_discharge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge"]], "max_delta_volume (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume"]], "max_ion_insertion (batteryanalyzer property)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion"]], "max_ion_removal (batteryanalyzer property)": [[28, "pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal"]], "max_voltage (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage"]], "max_voltage_step (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step"]], "min_voltage (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage"]], "normalization_mass (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass"]], "normalization_volume (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume"]], "num_steps (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps"]], "pymatgen.apps.battery": [[28, "module-pymatgen.apps.battery"]], "pymatgen.apps.battery.analyzer": [[28, "module-pymatgen.apps.battery.analyzer"]], "pymatgen.apps.battery.battery_abc": [[28, "module-pymatgen.apps.battery.battery_abc"]], "pymatgen.apps.battery.conversion_battery": [[28, "module-pymatgen.apps.battery.conversion_battery"]], "pymatgen.apps.battery.insertion_battery": [[28, "module-pymatgen.apps.battery.insertion_battery"]], "pymatgen.apps.battery.plotter": [[28, "module-pymatgen.apps.battery.plotter"]], "rxn (conversionvoltagepair attribute)": [[28, "id16"], [28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn"]], "save() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.save"]], "show() (voltageprofileplotter method)": [[28, "pymatgen.apps.battery.plotter.VoltageProfilePlotter.show"]], "stable_entries (insertionelectrode attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries"]], "unstable_entries (insertionelectrode attribute)": [[28, "pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries"]], "vol_charge (abstractvoltagepair attribute)": [[28, "id10"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge"]], "vol_charge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge"]], "vol_discharge (abstractvoltagepair attribute)": [[28, "id11"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge"]], "vol_discharge (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge"]], "voltage (abstractvoltagepair attribute)": [[28, "id12"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage"]], "voltage (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage"]], "voltage_pairs (abstractelectrode attribute)": [[28, "id1"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs"]], "working_ion (abstractelectrode attribute)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion"]], "working_ion (abstractelectrode property)": [[28, "id2"]], "working_ion (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion"]], "working_ion_entry (abstractelectrode attribute)": [[28, "id3"], [28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry"]], "working_ion_entry (abstractvoltagepair attribute)": [[28, "id13"], [28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry"]], "working_ion_entry (conversionvoltagepair attribute)": [[28, "pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry"]], "x_charge (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge"]], "x_charge (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge"]], "x_discharge (abstractelectrode property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge"]], "x_discharge (abstractvoltagepair property)": [[28, "pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge"]], "abstractdrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.AbstractDrone"]], "borgqueen (class in pymatgen.apps.borg.queen)": [[29, "pymatgen.apps.borg.queen.BorgQueen"]], "gaussiantocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone"]], "simplevasptocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone"]], "vasptocomputedentrydrone (class in pymatgen.apps.borg.hive)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone"]], "as_dict() (gaussiantocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict"]], "as_dict() (simplevasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict"]], "as_dict() (vasptocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict"]], "assimilate() (abstractdrone method)": [[29, "pymatgen.apps.borg.hive.AbstractDrone.assimilate"]], "assimilate() (gaussiantocomputedentrydrone method)": [[29, "pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate"]], "assimilate() (simplevasptocomputedentrydrone method)": [[29, 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attribute)": [[32, "pymatgen.core.periodic_table.Element.C"]], "ca (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ca"]], "cd (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Cd"]], "ce (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ce"]], "cf (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Cf"]], "charge (in module pymatgen.core.units)": [[32, "pymatgen.core.units.Charge"]], "chemicalpotential (class in pymatgen.core.composition)": [[32, "pymatgen.core.composition.ChemicalPotential"]], "cl (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Cl"]], "cm (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Cm"]], "cn (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Cn"]], "co (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Co"]], "composition (class in pymatgen.core.composition)": [[32, "pymatgen.core.composition.Composition"]], "compositionerror": [[32, 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"gga_x_2d_b86_mgc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC"]], "gga_x_2d_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88"]], "gga_x_2d_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE"]], "gga_x_airy (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY"]], "gga_x_ak13 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13"]], "gga_x_am05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05"]], "gga_x_apbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE"]], "gga_x_b86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86"]], "gga_x_b86_mgc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC"]], "gga_x_b86_r (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R"]], "gga_x_b88 (libxcfunc attribute)": [[32, 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"gga_x_g96 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96"]], "gga_x_gam (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM"]], "gga_x_hcth_a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A"]], "gga_x_herman (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN"]], "gga_x_hjs_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88"]], "gga_x_hjs_b88_v2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2"]], "gga_x_hjs_b97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X"]], "gga_x_hjs_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE"]], "gga_x_hjs_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL"]], "gga_x_htbs (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS"]], "gga_x_ityh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH"]], "gga_x_kt1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1"]], "gga_x_lag (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG"]], "gga_x_lambda_ch_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N"]], "gga_x_lambda_lo_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N"]], "gga_x_lambda_oc2_n (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N"]], "gga_x_lb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB"]], "gga_x_lbm (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM"]], "gga_x_lg93 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93"]], "gga_x_lv_rpw86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86"]], "gga_x_mb88 (libxcfunc attribute)": [[32, 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"gga_x_pbeint (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT"]], "gga_x_pbek1_vdw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW"]], "gga_x_pbe_jsjr (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR"]], "gga_x_pbe_mol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL"]], "gga_x_pbe_r (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R"]], "gga_x_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL"]], "gga_x_pbe_tca (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA"]], "gga_x_pw86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86"]], "gga_x_pw91 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91"]], "gga_x_q2d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D"]], "gga_x_rge2 (libxcfunc attribute)": 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"pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE"]], "gga_x_vmt_ge (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE"]], "gga_x_vmt_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE"]], "gga_x_wc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC"]], "gga_x_wpbeh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH"]], "gga_x_xpbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE"]], "ga (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ga"]], "gd (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Gd"]], "ge (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ge"]], "h (element attribute)": [[32, "pymatgen.core.periodic_table.Element.H"]], "hyb_gga_xc_b1lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP"]], "hyb_gga_xc_b1pw91 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91"]], "hyb_gga_xc_b1wc (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC"]], "hyb_gga_xc_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP"]], "hyb_gga_xc_b3lyp5 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5"]], "hyb_gga_xc_b3lyps (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs"]], "hyb_gga_xc_b3p86 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86"]], "hyb_gga_xc_b3pw91 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91"]], "hyb_gga_xc_b97 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97"]], "hyb_gga_xc_b97_1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1"]], "hyb_gga_xc_b97_1p (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p"]], "hyb_gga_xc_b97_2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2"]], "hyb_gga_xc_b97_3 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3"]], "hyb_gga_xc_b97_k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K"]], "hyb_gga_xc_bhandh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH"]], "hyb_gga_xc_bhandhlyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP"]], "hyb_gga_xc_camy_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP"]], "hyb_gga_xc_camy_blyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP"]], "hyb_gga_xc_cam_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP"]], "hyb_gga_xc_cap0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0"]], "hyb_gga_xc_edf2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2"]], "hyb_gga_xc_hjs_b88 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88"]], "hyb_gga_xc_hjs_b97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X"]], "hyb_gga_xc_hjs_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE"]], "hyb_gga_xc_hjs_pbe_sol (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL"]], "hyb_gga_xc_hpbeint (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT"]], "hyb_gga_xc_hse03 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03"]], "hyb_gga_xc_hse06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06"]], "hyb_gga_xc_lcy_blyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP"]], "hyb_gga_xc_lcy_pbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE"]], "hyb_gga_xc_lc_vv10 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10"]], "hyb_gga_xc_lrc_wpbe (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE"]], "hyb_gga_xc_lrc_wpbeh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH"]], "hyb_gga_xc_mb3lyp_rc04 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04"]], "hyb_gga_xc_mpw3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP"]], "hyb_gga_xc_mpw3pw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW"]], "hyb_gga_xc_mpwlyp1m (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M"]], "hyb_gga_xc_o3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP"]], "hyb_gga_xc_pbe0_13 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13"]], "hyb_gga_xc_pbeh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH"]], "hyb_gga_xc_revb3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP"]], "hyb_gga_xc_sb98_1a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a"]], "hyb_gga_xc_sb98_1b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b"]], "hyb_gga_xc_sb98_1c (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c"]], "hyb_gga_xc_sb98_2a (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a"]], "hyb_gga_xc_sb98_2b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b"]], "hyb_gga_xc_sb98_2c (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c"]], "hyb_gga_xc_tuned_cam_b3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP"]], "hyb_gga_xc_wb97 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97"]], "hyb_gga_xc_wb97x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X"]], "hyb_gga_xc_wb97x_d (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D"]], "hyb_gga_xc_wb97x_v (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V"]], "hyb_gga_xc_x3lyp (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP"]], "hyb_gga_xc_mpw1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K"]], "hyb_gga_xc_mpw1pw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW"]], "hyb_gga_x_n12_sx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX"]], "hyb_gga_x_sogga11_x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X"]], "hyb_mgga_xc_b86b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95"]], "hyb_mgga_xc_b88b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95"]], "hyb_mgga_xc_bb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K"]], "hyb_mgga_xc_m05 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05"]], "hyb_mgga_xc_m05_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X"]], "hyb_mgga_xc_m06 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06"]], "hyb_mgga_xc_m06_2x (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X"]], "hyb_mgga_xc_m06_hf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF"]], "hyb_mgga_xc_m08_hx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX"]], "hyb_mgga_xc_m08_so (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO"]], "hyb_mgga_xc_m11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11"]], "hyb_mgga_xc_mpw1b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95"]], "hyb_mgga_xc_mpwb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K"]], "hyb_mgga_xc_pw6b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95"]], "hyb_mgga_xc_pw86b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95"]], "hyb_mgga_xc_pwb6k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K"]], "hyb_mgga_xc_revtpssh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH"]], "hyb_mgga_xc_tpssh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH"]], "hyb_mgga_xc_wb97m_v (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V"]], "hyb_mgga_xc_x1b95 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95"]], "hyb_mgga_xc_xb1k (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K"]], "hyb_mgga_x_dldf (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF"]], "hyb_mgga_x_mn12_sx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX"]], "hyb_mgga_x_mn15 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15"]], "hyb_mgga_x_ms2h (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H"]], "hyb_mgga_x_mvsh (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH"]], "hyb_mgga_x_scan0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0"]], "he (element attribute)": [[32, "pymatgen.core.periodic_table.Element.He"]], "hf (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hf"]], "hg (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hg"]], "ho (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ho"]], "hs (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Hs"]], "i (element attribute)": [[32, "pymatgen.core.periodic_table.Element.I"]], "imolecule (class in pymatgen.core.structure)": [[32, "pymatgen.core.structure.IMolecule"]], "istructure (class in pymatgen.core.structure)": [[32, "pymatgen.core.structure.IStructure"]], "in (element attribute)": [[32, "pymatgen.core.periodic_table.Element.In"]], "interface (class in pymatgen.core.interface)": [[32, "pymatgen.core.interface.Interface"]], "ion (class in pymatgen.core.ion)": [[32, "pymatgen.core.ion.Ion"]], "ir (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Ir"]], "k (element attribute)": [[32, 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"pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L"]], "mgga_x_m08_hx (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX"]], "mgga_x_m08_so (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO"]], "mgga_x_m11 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11"]], "mgga_x_m11_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L"]], "mgga_x_mbeef (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF"]], "mgga_x_mbeefvdw (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW"]], "mgga_x_mk00 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00"]], "mgga_x_mk00b (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B"]], "mgga_x_mn12_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L"]], "mgga_x_mn15_l (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L"]], "mgga_x_modtpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS"]], "mgga_x_ms0 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0"]], "mgga_x_ms1 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1"]], "mgga_x_ms2 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2"]], "mgga_x_mvs (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS"]], "mgga_x_pkzb (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB"]], "mgga_x_revtpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS"]], "mgga_x_rpp09 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09"]], "mgga_x_scan (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN"]], "mgga_x_tau_hcth (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH"]], "mgga_x_tb09 (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09"]], "mgga_x_tpss (libxcfunc attribute)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS"]], "magsymmop (class in pymatgen.core.operations)": [[32, "pymatgen.core.operations.MagSymmOp"]], "mass (in module pymatgen.core.units)": [[32, "pymatgen.core.units.Mass"]], "mc (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Mc"]], "md (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Md"]], "memory (in module pymatgen.core.units)": [[32, "pymatgen.core.units.Memory"]], "mg (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Mg"]], "mn (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Mn"]], "mo (element attribute)": [[32, "pymatgen.core.periodic_table.Element.Mo"]], "molecularorbitals (class in pymatgen.core.molecular_orbitals)": [[32, 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"pymatgen.core.operations.SymmOp.from_rotation_and_translation"]], "from_rotation_and_translation_and_time_reversal() (magsymmop static method)": [[32, "pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal"]], "from_row_and_group() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.from_row_and_group"]], "from_sites() (imolecule class method)": [[32, "pymatgen.core.structure.IMolecule.from_sites"]], "from_sites() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_sites"]], "from_slabs() (interface class method)": [[32, "pymatgen.core.interface.Interface.from_slabs"]], "from_spacegroup() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_spacegroup"]], "from_str() (dummyspecies static method)": [[32, "pymatgen.core.periodic_table.DummySpecies.from_str"]], "from_str() (floatwithunit class method)": [[32, "pymatgen.core.units.FloatWithUnit.from_str"]], "from_str() (imolecule class method)": [[32, "pymatgen.core.structure.IMolecule.from_str"]], "from_str() (istructure class method)": [[32, "pymatgen.core.structure.IStructure.from_str"]], "from_str() (sitecollection class method)": [[32, "pymatgen.core.structure.SiteCollection.from_str"]], "from_str() (species static method)": [[32, "pymatgen.core.periodic_table.Species.from_str"]], "from_string() (floatwithunit method)": [[32, "pymatgen.core.units.FloatWithUnit.from_string"]], "from_string() (species class method)": [[32, "pymatgen.core.periodic_table.Species.from_string"]], "from_structures() (trajectory class method)": [[32, "pymatgen.core.trajectory.Trajectory.from_structures"]], "from_symmop() (magsymmop class method)": [[32, "pymatgen.core.operations.MagSymmOp.from_symmop"]], "from_type_name() (xcfunc class method)": [[32, "pymatgen.core.xcfunc.XcFunc.from_type_name"]], "from_values_indices() (tensor class method)": [[32, "pymatgen.core.tensors.Tensor.from_values_indices"]], "from_voigt() (tensor class method)": [[32, "pymatgen.core.tensors.Tensor.from_voigt"]], "from_voigt() (tensorcollection class method)": [[32, "pymatgen.core.tensors.TensorCollection.from_voigt"]], "from_weight_dict() (composition class method)": [[32, "pymatgen.core.composition.Composition.from_weight_dict"]], "from_xyz_string() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.from_xyz_string"]], "from_xyzt_string() (magsymmop static method)": [[32, "pymatgen.core.operations.MagSymmOp.from_xyzt_string"]], "full_electronic_structure (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.full_electronic_structure"]], "gamma (lattice property)": [[32, "pymatgen.core.lattice.Lattice.gamma"]], "gap (interface property)": [[32, "pymatgen.core.interface.Interface.gap"]], "generate_all_slabs() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.generate_all_slabs"]], "get_all_distances() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_all_distances"]], "get_all_neighbors() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors"]], "get_all_neighbors_old() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors_old"]], "get_all_neighbors_py() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_all_neighbors_py"]], "get_angle() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_angle"]], "get_atomic_fraction() (composition method)": [[32, "pymatgen.core.composition.Composition.get_atomic_fraction"]], "get_bond_length() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.get_bond_length"]], "get_bond_order() (covalentbond method)": [[32, "pymatgen.core.bonds.CovalentBond.get_bond_order"]], "get_bond_order() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.get_bond_order"]], "get_boxed_structure() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_boxed_structure"]], "get_brillouin_zone() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_brillouin_zone"]], "get_cartesian_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_cartesian_coords"]], "get_centered_molecule() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_centered_molecule"]], "get_conversion_factor() (unit method)": [[32, "pymatgen.core.units.Unit.get_conversion_factor"]], "get_covalent_bonds() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_covalent_bonds"]], "get_crystal_field_spin() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_crystal_field_spin"]], "get_d() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_d"]], "get_dihedral() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_dihedral"]], "get_distance() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_distance"]], "get_distance() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_distance"]], "get_distance() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.get_distance"]], "get_distance_and_image() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_distance_and_image"]], "get_el_amt_dict() (composition method)": [[32, "pymatgen.core.composition.Composition.get_el_amt_dict"]], "get_el_sp() (in module pymatgen.core.periodic_table)": [[32, "pymatgen.core.periodic_table.get_el_sp"]], "get_energy() (chemicalpotential method)": [[32, "pymatgen.core.composition.ChemicalPotential.get_energy"]], "get_frac_coords_from_lll() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_frac_coords_from_lll"]], "get_fractional_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_fractional_coords"]], "get_grouped_indices() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.get_grouped_indices"]], "get_ieee_rotation() (tensor static method)": [[32, "pymatgen.core.tensors.Tensor.get_ieee_rotation"]], "get_integer_formula_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_integer_formula_and_factor"]], "get_integer_index() (in module pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.get_integer_index"]], "get_interpolated_value() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.get_interpolated_value"]], "get_lll_frac_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_lll_frac_coords"]], "get_lll_reduced_lattice() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_lll_reduced_lattice"]], "get_miller_index_from_coords() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_miller_index_from_coords"]], "get_miller_index_from_site_indexes() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes"]], "get_molecule() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.get_molecule"]], "get_neighbor_list() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbor_list"]], "get_neighbors() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_neighbors"]], "get_neighbors() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors"]], "get_neighbors_in_shell() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_neighbors_in_shell"]], "get_neighbors_in_shell() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors_in_shell"]], "get_neighbors_old() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_neighbors_old"]], "get_niggli_reduced_lattice() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice"]], "get_nmr_quadrupole_moment() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment"]], "get_orderings() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_orderings"]], "get_orthogonal_c_slab() (slab method)": [[32, "pymatgen.core.surface.Slab.get_orthogonal_c_slab"]], "get_points_in_sphere() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere"]], "get_points_in_sphere_old() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere_old"]], "get_points_in_sphere_py() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_points_in_sphere_py"]], "get_points_in_spheres() (in module pymatgen.core.lattice)": [[32, "pymatgen.core.lattice.get_points_in_spheres"]], "get_primitive_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_primitive_structure"]], "get_recp_symmetry_operation() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_recp_symmetry_operation"]], "get_reduced_composition_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_reduced_composition_and_factor"]], "get_reduced_formula_and_factor() (composition method)": [[32, "pymatgen.core.composition.Composition.get_reduced_formula_and_factor"]], "get_reduced_formula_and_factor() (ion method)": [[32, "pymatgen.core.ion.Ion.get_reduced_formula_and_factor"]], "get_reduced_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_reduced_structure"]], "get_scaled() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.get_scaled"]], "get_shannon_radius() (species method)": [[32, "pymatgen.core.periodic_table.Species.get_shannon_radius"]], "get_shifts_based_on_adsorbate_sites() (interface method)": [[32, "pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites"]], "get_sites_in_sphere() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_sites_in_sphere"]], "get_sites_in_sphere() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_sites_in_sphere"]], "get_slab() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.get_slab"]], "get_slab_regions() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_slab_regions"]], "get_slabs() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.get_slabs"]], "get_sorted_structure() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_sorted_structure"]], "get_sorted_structure() (interface method)": [[32, "pymatgen.core.interface.Interface.get_sorted_structure"]], "get_sorted_structure() (slab method)": [[32, "pymatgen.core.surface.Slab.get_sorted_structure"]], "get_space_group_info() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_space_group_info"]], "get_structure() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.get_structure"]], "get_surface_sites() (slab method)": [[32, "pymatgen.core.surface.Slab.get_surface_sites"]], "get_symbol_dict() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.get_symbol_dict"]], "get_symmetric_neighbor_list() (istructure method)": [[32, "pymatgen.core.structure.IStructure.get_symmetric_neighbor_list"]], "get_symmetric_site() (slab method)": [[32, "pymatgen.core.surface.Slab.get_symmetric_site"]], "get_symmetrically_distinct_miller_indices() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_symmetrically_distinct_miller_indices"]], "get_symmetrically_equivalent_miller_indices() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.get_symmetrically_equivalent_miller_indices"]], "get_tasker2_slabs() (slab method)": [[32, "pymatgen.core.surface.Slab.get_tasker2_slabs"]], "get_unreconstructed_slabs() (reconstructiongenerator method)": [[32, "pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs"]], "get_uvec() (in module pymatgen.core.tensors)": [[32, "pymatgen.core.tensors.get_uvec"]], "get_vector_along_lattice_directions() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions"]], "get_voigt_dict() (tensor static method)": [[32, "pymatgen.core.tensors.Tensor.get_voigt_dict"]], "get_wigner_seitz_cell() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.get_wigner_seitz_cell"]], "get_wt_fraction() (composition method)": [[32, "pymatgen.core.composition.Composition.get_wt_fraction"]], "get_zmatrix() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.get_zmatrix"]], "ground_level (element attribute)": [[32, "pymatgen.core.periodic_table.Element.ground_level"]], "ground_level (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.ground_level"]], "ground_state_term_symbol (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol"]], "group (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.group"]], "group_by_types() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.group_by_types"]], "hexagonal() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.hexagonal"]], "hill_formula (composition property)": [[32, "pymatgen.core.composition.Composition.hill_formula"]], "hkl_transformation() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.hkl_transformation"]], "icsd_oxidation_states (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states"]], "in_plane_offset (interface property)": [[32, "pymatgen.core.interface.Interface.in_plane_offset"]], "indices_from_symbol() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.indices_from_symbol"]], "info_dict (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.info_dict"]], "insert() (molecule method)": [[32, "pymatgen.core.structure.Molecule.insert"]], "insert() (structure method)": [[32, "pymatgen.core.structure.Structure.insert"]], "interpolate() (istructure method)": [[32, "pymatgen.core.structure.IStructure.interpolate"]], "inv (squaretensor property)": [[32, "pymatgen.core.tensors.SquareTensor.inv"]], "inv_matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.inv_matrix"]], "inverse (symmop property)": [[32, "pymatgen.core.operations.SymmOp.inverse"]], "inversion() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.inversion"]], "ionic_radii (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ionic_radii"]], "ionic_radius (species property)": [[32, "pymatgen.core.periodic_table.Species.ionic_radius"]], "ionization_energies (element attribute)": [[32, "pymatgen.core.periodic_table.Element.ionization_energies"]], "ionization_energies (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.ionization_energies"]], "ionization_energy (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.ionization_energy"]], "is_3d_periodic (istructure property)": [[32, "pymatgen.core.structure.IStructure.is_3d_periodic"]], "is_3d_periodic (lattice property)": [[32, "pymatgen.core.lattice.Lattice.is_3d_periodic"]], "is_actinoid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_actinoid"]], "is_alkali (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_alkali"]], "is_alkaline (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_alkaline"]], "is_already_analyzed() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.is_already_analyzed"]], "is_bonded() (covalentbond static method)": [[32, "pymatgen.core.bonds.CovalentBond.is_bonded"]], "is_c_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_c_kind"]], "is_chalcogen (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_chalcogen"]], "is_element (composition property)": [[32, "pymatgen.core.composition.Composition.is_element"]], "is_fit_to_structure() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_fit_to_structure"]], "is_fit_to_structure() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_fit_to_structure"]], "is_gga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_gga_family"]], "is_halogen (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_halogen"]], "is_hexagonal() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.is_hexagonal"]], "is_hyb_gga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family"]], "is_hyb_mgga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family"]], "is_k_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_k_kind"]], "is_lanthanoid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_lanthanoid"]], "is_lda_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_lda_family"]], "is_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_metal"]], "is_metalloid (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_metalloid"]], "is_mgga_family (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family"]], "is_noble_gas (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_noble_gas"]], "is_ordered (site property)": [[32, "pymatgen.core.sites.Site.is_ordered"]], "is_ordered (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.is_ordered"]], "is_orthogonal (lattice property)": [[32, "pymatgen.core.lattice.Lattice.is_orthogonal"]], "is_periodic_image() (periodicsite method)": [[32, "pymatgen.core.sites.PeriodicSite.is_periodic_image"]], "is_polar() (slab method)": [[32, "pymatgen.core.surface.Slab.is_polar"]], "is_post_transition_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_post_transition_metal"]], "is_quadrupolar (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_quadrupolar"]], "is_rare_earth_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal"]], "is_rotation() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.is_rotation"]], "is_symmetric() (slab method)": [[32, "pymatgen.core.surface.Slab.is_symmetric"]], "is_symmetric() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_symmetric"]], "is_symmetric() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_symmetric"]], "is_transition_metal (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.is_transition_metal"]], "is_valid() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.is_valid"]], "is_valid_symbol() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.is_valid_symbol"]], "is_voigt_symmetric() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.is_voigt_symmetric"]], "is_voigt_symmetric() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.is_voigt_symmetric"]], "is_x_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_x_kind"]], "is_xc_kind (libxcfunc property)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind"]], "items() (tensormapping method)": [[32, "pymatgen.core.tensors.TensorMapping.items"]], "iupac_formula (composition property)": [[32, "pymatgen.core.composition.Composition.iupac_formula"]], "iupac_ordering (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.iupac_ordering"]], "kb (in module pymatgen.core.units)": [[32, "pymatgen.core.units.kb"]], "label_termination() (in module pymatgen.core.interface)": [[32, "pymatgen.core.interface.label_termination"]], "labels (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.labels"]], "lattice (istructure property)": [[32, "pymatgen.core.structure.IStructure.lattice"]], "lattice (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.lattice"]], "lattice (structure property)": [[32, "pymatgen.core.structure.Structure.lattice"]], "length (covalentbond property)": [[32, "pymatgen.core.bonds.CovalentBond.length"]], "lengths (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lengths"]], "liquid_range (element attribute)": [[32, "pymatgen.core.periodic_table.Element.liquid_range"]], "liquid_range (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.liquid_range"]], "lll_inverse (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_inverse"]], "lll_mapping (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_mapping"]], "lll_matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.lll_matrix"]], "lll_reduce (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.lll_reduce"]], "long_name (element attribute)": [[32, "pymatgen.core.periodic_table.Element.long_name"]], "long_name (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.long_name"]], "lorentzian() (in module pymatgen.core.spectrum)": [[32, "pymatgen.core.spectrum.lorentzian"]], "make_supercell() (structure method)": [[32, "pymatgen.core.structure.Structure.make_supercell"]], "matches() (istructure method)": [[32, "pymatgen.core.structure.IStructure.matches"]], "matrix (lattice property)": [[32, "pymatgen.core.lattice.Lattice.matrix"]], "max_electronegativity() (molecularorbitals method)": [[32, "pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity"]], "max_oxidation_state (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.max_oxidation_state"]], "melting_point (element attribute)": [[32, "pymatgen.core.periodic_table.Element.melting_point"]], "melting_point (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.melting_point"]], "mendeleev_no (element attribute)": [[32, "pymatgen.core.periodic_table.Element.mendeleev_no"]], "mendeleev_no (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.mendeleev_no"]], "merge_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.merge_sites"]], "metallic_radius (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.metallic_radius"]], "metric_tensor (lattice property)": [[32, "pymatgen.core.lattice.Lattice.metric_tensor"]], "miller_index (slab attribute)": [[32, "pymatgen.core.surface.Slab.miller_index"]], "miller_index (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.miller_index"]], "miller_index_from_sites() (in module pymatgen.core.surface)": [[32, "pymatgen.core.surface.miller_index_from_sites"]], "min_oxidation_state (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.min_oxidation_state"]], "min_slab_size (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.min_slab_size"]], "min_vac_size (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.min_vac_size"]], "mineral_hardness (element attribute)": [[32, "pymatgen.core.periodic_table.Element.mineral_hardness"]], "mineral_hardness (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.mineral_hardness"]], "molar_volume (element attribute)": [[32, "pymatgen.core.periodic_table.Element.molar_volume"]], "molar_volume (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.molar_volume"]], "monoclinic() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.monoclinic"]], "move_to_other_side() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.move_to_other_side"]], "name() (xcfunc method)": [[32, "pymatgen.core.xcfunc.XcFunc.name"]], "nelectrons (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.nelectrons"]], "nmr_quadrupole_moment (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment"]], "nonstoichiometric_symmetrized_slab() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab"]], "norm() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.norm"]], "normal (slab property)": [[32, "pymatgen.core.surface.Slab.normal"]], "normalize() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.normalize"]], "ntypesp (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.ntypesp"]], "num_atoms (composition property)": [[32, "pymatgen.core.composition.Composition.num_atoms"]], "num_sites (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.num_sites"]], "number (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.number"]], "obj_with_unit() (in module pymatgen.core.units)": [[32, "pymatgen.core.units.obj_with_unit"]], "obtain_all_bond_lengths() (in module pymatgen.core.bonds)": [[32, "pymatgen.core.bonds.obtain_all_bond_lengths"]], "obtain_band_edges() (molecularorbitals method)": [[32, "pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges"]], "operate() (symmop method)": [[32, "pymatgen.core.operations.SymmOp.operate"]], "operate_magmom() (magsymmop method)": [[32, "pymatgen.core.operations.MagSymmOp.operate_magmom"]], "operate_multi() (symmop method)": [[32, "pymatgen.core.operations.SymmOp.operate_multi"]], "oriented_unit_cell (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.oriented_unit_cell"]], "orthorhombic() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.orthorhombic"]], "oxi_prob (composition attribute)": [[32, "pymatgen.core.composition.Composition.oxi_prob"]], "oxi_state (dummyspecies attribute)": [[32, "pymatgen.core.periodic_table.DummySpecies.oxi_state"]], "oxi_state (dummyspecies property)": [[32, "id2"]], "oxi_state (species property)": [[32, "pymatgen.core.periodic_table.Species.oxi_state"]], "oxi_state_guesses() (composition method)": [[32, "pymatgen.core.composition.Composition.oxi_state_guesses"]], "oxi_state_guesses() (ion method)": [[32, "pymatgen.core.ion.Ion.oxi_state_guesses"]], "oxidation_states (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.oxidation_states"]], "parameters (lattice property)": [[32, "pymatgen.core.lattice.Lattice.parameters"]], "parent (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.parent"]], "pbc (istructure property)": [[32, "pymatgen.core.structure.IStructure.pbc"]], "pbc (lattice property)": [[32, "pymatgen.core.lattice.Lattice.pbc"]], "perturb() (molecule method)": [[32, "pymatgen.core.structure.Molecule.perturb"]], "perturb() (structure method)": [[32, "pymatgen.core.structure.Structure.perturb"]], "poissons_ratio (element attribute)": [[32, "pymatgen.core.periodic_table.Element.poissons_ratio"]], "poissons_ratio (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.poissons_ratio"]], "polar_decomposition() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.polar_decomposition"]], "populate() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.populate"]], "position_atol (site attribute)": [[32, "pymatgen.core.sites.Site.position_atol"]], "principal_invariants (squaretensor property)": [[32, "pymatgen.core.tensors.SquareTensor.principal_invariants"]], "print_periodic_table() (elementbase static method)": [[32, "pymatgen.core.periodic_table.ElementBase.print_periodic_table"]], "project() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.project"]], "properties (neighbor attribute)": [[32, "pymatgen.core.structure.Neighbor.properties"]], "properties (periodicneighbor attribute)": [[32, "pymatgen.core.structure.PeriodicNeighbor.properties"]], "properties (species property)": [[32, "pymatgen.core.periodic_table.Species.properties"]], "pymatgen.core": [[32, "module-pymatgen.core"]], "pymatgen.core.bonds": [[32, "module-pymatgen.core.bonds"]], "pymatgen.core.composition": [[32, "module-pymatgen.core.composition"]], "pymatgen.core.interface": [[32, "module-pymatgen.core.interface"]], "pymatgen.core.ion": [[32, "module-pymatgen.core.ion"]], "pymatgen.core.lattice": [[32, "module-pymatgen.core.lattice"]], "pymatgen.core.libxcfunc": [[32, "module-pymatgen.core.libxcfunc"]], "pymatgen.core.molecular_orbitals": [[32, "module-pymatgen.core.molecular_orbitals"]], "pymatgen.core.operations": [[32, "module-pymatgen.core.operations"]], "pymatgen.core.periodic_table": [[32, "module-pymatgen.core.periodic_table"]], "pymatgen.core.sites": [[32, "module-pymatgen.core.sites"]], "pymatgen.core.spectrum": [[32, "module-pymatgen.core.spectrum"]], "pymatgen.core.structure": [[32, "module-pymatgen.core.structure"]], "pymatgen.core.surface": [[32, "module-pymatgen.core.surface"]], "pymatgen.core.tensors": [[32, "module-pymatgen.core.tensors"]], "pymatgen.core.trajectory": [[32, "module-pymatgen.core.trajectory"]], "pymatgen.core.units": [[32, "module-pymatgen.core.units"]], "pymatgen.core.xcfunc": [[32, "module-pymatgen.core.xcfunc"]], "ranked_compositions_from_indeterminate_formula() (composition static method)": [[32, "pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula"]], "ranks (tensorcollection property)": [[32, "pymatgen.core.tensors.TensorCollection.ranks"]], "reciprocal_lattice (lattice property)": [[32, "pymatgen.core.lattice.Lattice.reciprocal_lattice"]], "reciprocal_lattice_crystallographic (lattice property)": [[32, "pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic"]], "reduce_formula() (in module pymatgen.core.composition)": [[32, "pymatgen.core.composition.reduce_formula"]], "reduced_composition (composition property)": [[32, "pymatgen.core.composition.Composition.reduced_composition"]], "reduced_formula (composition property)": [[32, "pymatgen.core.composition.Composition.reduced_formula"]], "reduced_formula (ion property)": [[32, "pymatgen.core.ion.Ion.reduced_formula"]], "refine_rotation() (squaretensor method)": [[32, "pymatgen.core.tensors.SquareTensor.refine_rotation"]], "reflection() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.reflection"]], "reflectivity (element attribute)": [[32, "pymatgen.core.periodic_table.Element.reflectivity"]], "reflectivity (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.reflectivity"]], "refractive_index (element attribute)": [[32, "pymatgen.core.periodic_table.Element.refractive_index"]], "refractive_index (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.refractive_index"]], "relax() (molecule method)": [[32, "pymatgen.core.structure.Molecule.relax"]], "relax() (structure method)": [[32, "pymatgen.core.structure.Structure.relax"]], "remove_charges() (composition method)": [[32, "pymatgen.core.composition.Composition.remove_charges"]], "remove_oxidation_states() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_oxidation_states"]], "remove_site_property() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_site_property"]], "remove_sites() (molecule method)": [[32, "pymatgen.core.structure.Molecule.remove_sites"]], "remove_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.remove_sites"]], "remove_species() (molecule method)": [[32, "pymatgen.core.structure.Molecule.remove_species"]], "remove_species() (structure method)": [[32, "pymatgen.core.structure.Structure.remove_species"]], "remove_spin() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.remove_spin"]], "repair_broken_bonds() (slabgenerator method)": [[32, "pymatgen.core.surface.SlabGenerator.repair_broken_bonds"]], "replace() (composition method)": [[32, "pymatgen.core.composition.Composition.replace"]], "replace() (structure method)": [[32, "pymatgen.core.structure.Structure.replace"]], "replace_species() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.replace_species"]], "rhombohedral() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.rhombohedral"]], "rigidity_modulus (element attribute)": [[32, "pymatgen.core.periodic_table.Element.rigidity_modulus"]], "rigidity_modulus (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.rigidity_modulus"]], "rotate() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.rotate"]], "rotate() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.rotate"]], "rotate_sites() (molecule method)": [[32, "pymatgen.core.structure.Molecule.rotate_sites"]], "rotate_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.rotate_sites"]], "rotation_matrix (symmop property)": [[32, "pymatgen.core.operations.SymmOp.rotation_matrix"]], "rotoreflection() (symmop static method)": [[32, "pymatgen.core.operations.SymmOp.rotoreflection"]], "round() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.round"]], "round() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.round"]], "row (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.row"]], "scale() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.scale"]], "scale_factor (slab attribute)": [[32, "pymatgen.core.surface.Slab.scale_factor"]], "scale_lattice() (structure method)": [[32, "pymatgen.core.structure.Structure.scale_lattice"]], "selling_dist() (lattice method)": [[32, "pymatgen.core.lattice.Lattice.selling_dist"]], "selling_vector (lattice property)": [[32, "pymatgen.core.lattice.Lattice.selling_vector"]], "set_charge() (structure method)": [[32, "pymatgen.core.structure.Structure.set_charge"]], "set_charge_and_spin() (molecule method)": [[32, "pymatgen.core.structure.Molecule.set_charge_and_spin"]], "shift (slab attribute)": [[32, "pymatgen.core.surface.Slab.shift"]], "site_properties (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.site_properties"]], "sites (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.sites"]], "sites (istructure property)": [[32, "pymatgen.core.structure.IStructure.sites"]], "sites (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.sites"]], "slab_scale_factor (slabgenerator attribute)": [[32, "pymatgen.core.surface.SlabGenerator.slab_scale_factor"]], "slabgen_params (reconstructiongenerator attribute)": [[32, "pymatgen.core.surface.ReconstructionGenerator.slabgen_params"]], "smear() (spectrum method)": [[32, "pymatgen.core.spectrum.Spectrum.smear"]], "sort() (structure method)": [[32, "pymatgen.core.structure.Structure.sort"]], "special_formulas (composition attribute)": [[32, "pymatgen.core.composition.Composition.special_formulas"]], "specie (site property)": [[32, "pymatgen.core.sites.Site.specie"]], "species (site property)": [[32, "pymatgen.core.sites.Site.species"]], "species (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.species"]], "species_and_occu (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.species_and_occu"]], "species_string (site property)": [[32, "pymatgen.core.sites.Site.species_string"]], "spin (species property)": [[32, "pymatgen.core.periodic_table.Species.spin"]], "spin_multiplicity (imolecule property)": [[32, "pymatgen.core.structure.IMolecule.spin_multiplicity"]], "structure_transform() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.structure_transform"]], "substitute() (molecule method)": [[32, "pymatgen.core.structure.Molecule.substitute"]], "substitute() (structure method)": [[32, "pymatgen.core.structure.Structure.substitute"]], "substrate (interface property)": [[32, "pymatgen.core.interface.Interface.substrate"]], "substrate_indices (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_indices"]], "substrate_layers (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_layers"]], "substrate_sites (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_sites"]], "substrate_termination (interface property)": [[32, "pymatgen.core.interface.Interface.substrate_termination"]], "superconduction_temperature (element attribute)": [[32, "pymatgen.core.periodic_table.Element.superconduction_temperature"]], "superconduction_temperature (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.superconduction_temperature"]], "supported_units (arraywithunit property)": [[32, "pymatgen.core.units.ArrayWithUnit.supported_units"]], "supported_units (floatwithunit property)": [[32, "pymatgen.core.units.FloatWithUnit.supported_units"]], "surface_area (slab property)": [[32, "pymatgen.core.surface.Slab.surface_area"]], "symbol (dummyspecies property)": [[32, "pymatgen.core.periodic_table.DummySpecies.symbol"]], "symbol (element attribute)": [[32, "pymatgen.core.periodic_table.Element.symbol"]], "symbol (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.symbol"]], "symbol (tensor attribute)": [[32, "pymatgen.core.tensors.Tensor.symbol"]], "symbol_set (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.symbol_set"]], "symmetrically_add_atom() (slab method)": [[32, "pymatgen.core.surface.Slab.symmetrically_add_atom"]], "symmetrically_remove_atoms() (slab method)": [[32, "pymatgen.core.surface.Slab.symmetrically_remove_atoms"]], "symmetrized (tensor property)": [[32, "pymatgen.core.tensors.Tensor.symmetrized"]], "symmetrized (tensorcollection property)": [[32, "pymatgen.core.tensors.TensorCollection.symmetrized"]], "symmetry_reduce() (in module pymatgen.core.tensors)": [[32, "pymatgen.core.tensors.symmetry_reduce"]], "term_symbols (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.term_symbols"]], "tetragonal() (lattice static method)": [[32, "pymatgen.core.lattice.Lattice.tetragonal"]], "thermal_conductivity (element attribute)": [[32, "pymatgen.core.periodic_table.Element.thermal_conductivity"]], "thermal_conductivity (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.thermal_conductivity"]], "to() (arraywithunit method)": [[32, "pymatgen.core.units.ArrayWithUnit.to"]], "to() (floatwithunit method)": [[32, "pymatgen.core.units.FloatWithUnit.to"]], "to() (imolecule method)": [[32, "pymatgen.core.structure.IMolecule.to"]], "to() (istructure method)": [[32, "pymatgen.core.structure.IStructure.to"]], "to() (sitecollection method)": [[32, "pymatgen.core.structure.SiteCollection.to"]], "to_data_dict (composition property)": [[32, "pymatgen.core.composition.Composition.to_data_dict"]], "to_displacements() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.to_displacements"]], "to_json() (libxcfunc method)": [[32, "pymatgen.core.libxcfunc.LibxcFunc.to_json"]], "to_positions() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.to_positions"]], "to_pretty_string() (composition method)": [[32, "pymatgen.core.composition.Composition.to_pretty_string"]], "to_pretty_string() (ion method)": [[32, "pymatgen.core.ion.Ion.to_pretty_string"]], "to_pretty_string() (species method)": [[32, "pymatgen.core.periodic_table.Species.to_pretty_string"]], "to_reduced_dict (composition property)": [[32, "pymatgen.core.composition.Composition.to_reduced_dict"]], "to_reduced_dict (ion property)": [[32, "pymatgen.core.ion.Ion.to_reduced_dict"]], "to_unit_cell() (periodicsite method)": [[32, "pymatgen.core.sites.PeriodicSite.to_unit_cell"]], "to_weight_dict (composition property)": [[32, "pymatgen.core.composition.Composition.to_weight_dict"]], "total_electrons (composition property)": [[32, "pymatgen.core.composition.Composition.total_electrons"]], "trans (squaretensor property)": [[32, "pymatgen.core.tensors.SquareTensor.trans"]], "transform() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.transform"]], "transform() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.transform"]], "transform_tensor() (symmop method)": [[32, "pymatgen.core.operations.SymmOp.transform_tensor"]], "translate_sites() (molecule method)": [[32, "pymatgen.core.structure.Molecule.translate_sites"]], "translate_sites() (structure method)": [[32, "pymatgen.core.structure.Structure.translate_sites"]], "translation_vector (symmop property)": [[32, "pymatgen.core.operations.SymmOp.translation_vector"]], "type() (xcfunc method)": [[32, "pymatgen.core.xcfunc.XcFunc.type"]], "types_of_specie (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.types_of_specie"]], "types_of_species (sitecollection property)": [[32, "pymatgen.core.structure.SiteCollection.types_of_species"]], "unit (arraywithunit property)": [[32, "pymatgen.core.units.ArrayWithUnit.unit"]], "unit (floatwithunit property)": [[32, "pymatgen.core.units.FloatWithUnit.unit"]], "unit_type (arraywithunit property)": [[32, "pymatgen.core.units.ArrayWithUnit.unit_type"]], "unit_type (floatwithunit property)": [[32, "pymatgen.core.units.FloatWithUnit.unit_type"]], "unitized() (in module pymatgen.core.units)": [[32, "pymatgen.core.units.unitized"]], "unset_charge() (istructure method)": [[32, "pymatgen.core.structure.IStructure.unset_charge"]], "vacuum_over_film (interface property)": [[32, "pymatgen.core.interface.Interface.vacuum_over_film"]], "valence (elementbase property)": [[32, "pymatgen.core.periodic_table.ElementBase.valence"]], "valid (composition property)": [[32, "pymatgen.core.composition.Composition.valid"]], "values() (tensormapping method)": [[32, "pymatgen.core.tensors.TensorMapping.values"]], "van_der_waals_radius (element attribute)": [[32, "pymatgen.core.periodic_table.Element.van_der_waals_radius"]], "van_der_waals_radius (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.van_der_waals_radius"]], "velocity_of_sound (element attribute)": [[32, "pymatgen.core.periodic_table.Element.velocity_of_sound"]], "velocity_of_sound (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.velocity_of_sound"]], "vickers_hardness (element attribute)": [[32, "pymatgen.core.periodic_table.Element.vickers_hardness"]], "vickers_hardness (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.vickers_hardness"]], "voigt (tensor property)": [[32, "pymatgen.core.tensors.Tensor.voigt"]], "voigt (tensorcollection property)": [[32, "pymatgen.core.tensors.TensorCollection.voigt"]], "voigt_symmetrized (tensor property)": [[32, "pymatgen.core.tensors.Tensor.voigt_symmetrized"]], "voigt_symmetrized (tensorcollection property)": [[32, "pymatgen.core.tensors.TensorCollection.voigt_symmetrized"]], "volume (istructure property)": [[32, "pymatgen.core.structure.IStructure.volume"]], "volume (lattice property)": [[32, "pymatgen.core.lattice.Lattice.volume"]], "weight (composition property)": [[32, "pymatgen.core.composition.Composition.weight"]], "write_xdatcar() (trajectory method)": [[32, "pymatgen.core.trajectory.Trajectory.write_Xdatcar"]], "x (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.x"]], "x (site property)": [[32, "pymatgen.core.sites.Site.x"]], "y (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.y"]], "y (site property)": [[32, "pymatgen.core.sites.Site.y"]], "youngs_modulus (element attribute)": [[32, "pymatgen.core.periodic_table.Element.youngs_modulus"]], "youngs_modulus (elementbase attribute)": [[32, "pymatgen.core.periodic_table.ElementBase.youngs_modulus"]], "z (periodicsite property)": [[32, "pymatgen.core.sites.PeriodicSite.z"]], "z (site property)": [[32, "pymatgen.core.sites.Site.z"]], "zeroed() (tensor method)": [[32, "pymatgen.core.tensors.Tensor.zeroed"]], "zeroed() (tensorcollection method)": [[32, "pymatgen.core.tensors.TensorCollection.zeroed"]], "bsdosplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.BSDOSPlotter"]], "bsplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter"]], "bsplotterprojected (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected"]], "bandstructure (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure"]], "bandstructuresymmline (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"]], "bandstructureloader (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader"]], "boltztrapanalyzer (class in pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer"]], "boltztraperror": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapError"]], "boltztrapplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter"]], "boltztraprunner (class in pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner"]], "bztinterpolator (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator"]], "bztplotter (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter"]], "bzttransportproperties (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties"]], "cohp (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.Cohp"]], "cohpplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter"]], "completecohp (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp"]], "completedos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.CompleteDos"]], "dos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.DOS"], [33, "pymatgen.electronic_structure.dos.Dos"]], "dosplotter (class in pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter"]], "fermidos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.FermiDos"]], "icohpcollection (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection"]], "icohpvalue (class in pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue"]], "kpoint (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint"]], "lobsterbandstructuresymmline (class in pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"]], "lobstercompletedos (class in pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos"]], "magmom (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Magmom"]], "orbital (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Orbital"]], "orbitaltype (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.OrbitalType"]], "spin (class in pymatgen.electronic_structure.core)": [[33, "pymatgen.electronic_structure.core.Spin"]], "vasprunbsloader (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader"]], "vasprunloader (class in pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader"]], "xlabel (dos attribute)": [[33, "pymatgen.electronic_structure.dos.DOS.XLABEL"]], "ylabel (dos attribute)": [[33, "pymatgen.electronic_structure.dos.DOS.YLABEL"]], "a (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.a"]], "add_bs() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.add_bs"]], "add_cohp() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp"]], "add_cohp_dict() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict"]], "add_densities() (in module pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.add_densities"]], "add_dos() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.add_dos"]], "add_dos_dict() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict"]], "apply_scissor() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor"]], "are_cobis (icohpcollection attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis"]], "are_cobis (icohpcollection property)": [[33, "id0"]], "are_cobis (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.are_cobis"]], "are_cobis (icohpvalue property)": [[33, "id3"]], "are_collinear() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.are_collinear"]], "are_coops (icohpcollection attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.are_coops"]], "are_coops (icohpcollection property)": [[33, "id1"]], "are_coops (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.are_coops"]], "are_coops (icohpvalue property)": [[33, "id4"]], "as_dict() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.as_dict"]], "as_dict() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict"]], "as_dict() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict"]], "as_dict() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict"]], "as_dict() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.as_dict"]], "as_dict() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.as_dict"]], "as_dict() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.as_dict"]], "as_dict() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.as_dict"]], "as_dict() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.as_dict"]], "as_dict() (kpoint method)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.as_dict"]], "as_dict() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict"]], "b (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.b"]], "bandana() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.bandana"]], "bandana() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.bandana"]], "bandana() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.bandana"]], "bands (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.bands"]], "bs (boltztraprunner property)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs"]], "bs_plot_data() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data"]], "c (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.c"]], "cart_coords (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords"]], "check_acc_bzt_bands() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands"]], "compare_sym_bands() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.compare_sym_bands"]], "compute_properties_doping() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.compute_properties_doping"]], "d (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.d"]], "down (spin attribute)": [[33, "pymatgen.electronic_structure.core.Spin.down"]], "dx2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dx2"]], "dxy (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dxy"]], "dxz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dxz"]], "dyz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dyz"]], "dz2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.dz2"]], "efermi (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.efermi"]], "eta_from_seebeck() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.eta_from_seebeck"]], "extremum_icohpvalue() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue"]], "f (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.f"]], "f0 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f0"]], "f0() (in module pymatgen.electronic_structure.dos)": [[33, "pymatgen.electronic_structure.dos.f0"]], "f1 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f1"]], "f2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f2"]], "f3 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f3"]], "f_1 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f_1"]], "f_2 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f_2"]], "f_3 (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.f_3"]], "fold_point() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.fold_point"]], "fp_to_dict() (completedos static method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict"]], "frac_coords (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords"]], "from_dict() (bandstructure class method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.from_dict"]], "from_dict() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict"]], "from_dict() (cohp class method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.from_dict"]], "from_dict() (completecohp class method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.from_dict"]], "from_dict() (completedos class method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.from_dict"]], "from_dict() (dos class method)": [[33, "pymatgen.electronic_structure.dos.Dos.from_dict"]], "from_dict() (fermidos class method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.from_dict"]], "from_dict() (kpoint class method)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.from_dict"]], "from_dict() (lobsterbandstructuresymmline class method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict"]], "from_dict() (lobstercompletedos class method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict"]], "from_file() (completecohp class method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.from_file"]], "from_file() (vasprunbsloader class method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.from_file"]], "from_file() (vasprunloader class method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.from_file"]], "from_files() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files"]], "from_global_moment_and_saxis() (magmom class method)": [[33, "pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis"]], "from_moment_relative_to_crystal_axes() (magmom class method)": [[33, "pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes"]], "from_old_dict() (bandstructure class method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict"]], "from_old_dict() (lobsterbandstructuresymmline class method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict"]], "get_00t_magmom_with_xyz_saxis() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis"]], "get_average_eff_mass() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass"]], "get_band_center() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_center"]], "get_band_filling() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_filling"]], "get_band_gap() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap"]], "get_band_kurtosis() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis"]], "get_band_skewness() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness"]], "get_band_structure() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_band_structure"]], "get_band_width() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_band_width"]], "get_branch() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch"]], "get_carrier_concentration() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration"]], "get_cbm() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm"]], "get_cbm_vbm() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_cbm_vbm"], [33, "pymatgen.electronic_structure.dos.Dos.get_cbm_vbm"]], "get_cohp() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_cohp"]], "get_cohp_by_label() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label"]], "get_cohp_dict() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict"]], "get_complete_dos() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos"]], "get_complexity_factor() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor"]], "get_conductivity() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity"]], "get_consistent_set_and_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis"]], "get_densities() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_densities"]], "get_direct_band_gap() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap"]], "get_direct_band_gap_dict() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict"]], "get_doping() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_doping"]], "get_dos() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_dos"]], "get_dos_dict() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict"]], "get_dos_fp() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp"]], "get_dos_fp_similarity() (completedos static method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity"]], "get_element_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_element_dos"]], "get_element_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos"]], "get_element_spd_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos"]], "get_elt_projected_plots() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots"]], "get_elt_projected_plots_color() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color"]], "get_equivalent_kpoints() (bandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints"]], "get_extreme() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme"]], "get_fermi() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_fermi"]], "get_fermi_interextrapolated() (fermidos method)": [[33, "pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated"]], "get_gap() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_gap"], [33, "pymatgen.electronic_structure.dos.Dos.get_gap"]], "get_hall_carrier_concentration() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration"]], "get_hilbert_transform() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform"]], "get_icohp() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_icohp"]], "get_icohp_by_label() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label"]], "get_icohp_dict_by_bondlengths() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths"]], "get_icohp_dict_of_site() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site"]], "get_integrated_cohp_in_energy_range() (in module pymatgen.electronic_structure.cohp)": [[33, "pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range"]], "get_interpolated_gap() (dos method)": [[33, "pymatgen.electronic_structure.dos.DOS.get_interpolated_gap"], [33, "pymatgen.electronic_structure.dos.Dos.get_interpolated_gap"]], "get_interpolated_value() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value"]], "get_interpolated_value() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_interpolated_value"]], "get_kpoint_degeneracy() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy"]], "get_lattvec() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_lattvec"]], "get_lattvec() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_lattvec"]], "get_lattvec() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_lattvec"]], "get_moment() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_moment"]], "get_moment_relative_to_crystal_axes() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes"]], "get_mu_bounds() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds"]], "get_n_moment() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_n_moment"]], "get_normalized() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_normalized"]], "get_orbital_resolved_cohp() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp"]], "get_partial_doses() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.get_partial_doses"]], "get_plot() (bsdosplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot"]], "get_plot() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_plot"]], "get_plot() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.get_plot"]], "get_plot() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.get_plot"]], "get_power_factor() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor"]], "get_projected_plots_dots() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots"]], "get_projected_plots_dots_patom_pmorb() (bsplotterprojected method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb"]], "get_projection_on_elements() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements"]], "get_projection_on_elements() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements"]], "get_projections_on_elements_and_orbitals() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals"]], "get_projections_on_elements_and_orbitals() (lobsterbandstructuresymmline method)": [[33, "pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals"]], "get_reconstructed_band_structure() (in module pymatgen.electronic_structure.bandstructure)": [[33, "pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure"]], "get_seebeck() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck"]], "get_seebeck_eff_mass() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass"]], "get_site_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_dos"]], "get_site_orbital_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos"]], "get_site_orbital_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos"]], "get_site_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos"]], "get_site_t2g_eg_resolved_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos"]], "get_site_t2g_eg_resolved_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos"]], "get_smeared_densities() (dos method)": [[33, "pymatgen.electronic_structure.dos.Dos.get_smeared_densities"]], "get_spd_dos() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos"]], "get_spd_dos() (lobstercompletedos method)": [[33, "pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos"]], "get_suggested_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_suggested_saxis"]], "get_summed_cohp_by_label_and_orbital_list() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list"]], "get_summed_cohp_by_label_list() (completecohp method)": [[33, "pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list"]], "get_summed_icohp_by_label_list() (icohpcollection method)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list"]], "get_sym_eq_kpoints() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints"]], "get_symm_bands() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands"]], "get_thermal_conductivity() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity"]], "get_ticks() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_ticks"]], "get_ticks_old() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old"]], "get_upper_band_edge() (completedos method)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge"]], "get_vbm() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm"]], "get_volume() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.get_volume"]], "get_volume() (vasprunbsloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunBSLoader.get_volume"]], "get_volume() (vasprunloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.VasprunLoader.get_volume"]], "get_xyz_magmom_with_001_saxis() (magmom method)": [[33, "pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis"]], "get_zt() (boltztrapanalyzer method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt"]], "global_moment (magmom property)": [[33, "pymatgen.electronic_structure.core.Magmom.global_moment"]], "has_antibnd_states_below_efermi() (cohp method)": [[33, "pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi"]], "have_consistent_saxis() (magmom static method)": [[33, "pymatgen.electronic_structure.core.Magmom.have_consistent_saxis"]], "icohp (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohp"]], "icohp (icohpvalue property)": [[33, "id5"]], "icohpvalue() (icohpvalue method)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue"]], "icohpvalue_orbital() (icohpvalue method)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital"]], "is_metal() (bandstructure method)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.is_metal"]], "is_spin_polarized (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized"]], "is_spin_polarized (icohpcollection attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized"]], "is_spin_polarized (icohpcollection property)": [[33, "id2"]], "is_spin_polarized (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized"]], "label (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.label"]], "lattice (kpoint property)": [[33, "pymatgen.electronic_structure.bandstructure.Kpoint.lattice"]], "lattice_rec (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec"]], "load() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.load"]], "load() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.load"]], "merge_up_down_doses() (in module pymatgen.electronic_structure.boltztrap2)": [[33, "pymatgen.electronic_structure.boltztrap2.merge_up_down_doses"]], "nb_bands (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands"]], "nelec (boltztraprunner property)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec"]], "num_bonds (icohpvalue attribute)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.num_bonds"]], "num_bonds (icohpvalue property)": [[33, "id6"]], "orbital_type (orbital property)": [[33, "pymatgen.electronic_structure.core.Orbital.orbital_type"]], "p (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.p"]], "parse_cond_and_hall() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall"]], "parse_intrans() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans"]], "parse_outputtrans() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans"]], "parse_struct() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct"]], "parse_transdos() (boltztrapanalyzer static method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos"]], "pdos (completedos attribute)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.pdos"]], "plot_bands() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_bands"]], "plot_brillouin() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin"]], "plot_brillouin_zone() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_brillouin_zone"]], "plot_brillouin_zone_from_kpath() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath"]], "plot_carriers() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers"]], "plot_compare() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.plot_compare"]], "plot_complexity_factor_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu"]], "plot_conductivity_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop"]], "plot_conductivity_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu"]], "plot_conductivity_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp"]], "plot_dos() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos"]], "plot_dos() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_dos"]], "plot_eff_mass_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop"]], "plot_eff_mass_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp"]], "plot_ellipsoid() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_ellipsoid"]], "plot_fermi_surface() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_fermi_surface"]], "plot_hall_carriers() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers"]], "plot_labels() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_labels"]], "plot_lattice_vectors() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_lattice_vectors"]], "plot_path() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_path"]], "plot_points() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_points"]], "plot_power_factor_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop"]], "plot_power_factor_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu"]], "plot_power_factor_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp"]], "plot_props() (bztplotter method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztPlotter.plot_props"]], "plot_seebeck_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop"]], "plot_seebeck_eff_mass_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu"]], "plot_seebeck_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu"]], "plot_seebeck_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp"]], "plot_wigner_seitz() (in module pymatgen.electronic_structure.plotter)": [[33, "pymatgen.electronic_structure.plotter.plot_wigner_seitz"]], "plot_zt_dop() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop"]], "plot_zt_mu() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu"]], "plot_zt_temp() (boltztrapplotter method)": [[33, "pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp"]], "projection (magmom property)": [[33, "pymatgen.electronic_structure.core.Magmom.projection"]], "projections (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.projections"]], "px (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.px"]], "py (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.py"]], "pymatgen.electronic_structure": [[33, "module-pymatgen.electronic_structure"]], "pymatgen.electronic_structure.bandstructure": [[33, "module-pymatgen.electronic_structure.bandstructure"]], "pymatgen.electronic_structure.boltztrap": [[33, "module-pymatgen.electronic_structure.boltztrap"]], "pymatgen.electronic_structure.boltztrap2": [[33, "module-pymatgen.electronic_structure.boltztrap2"]], "pymatgen.electronic_structure.cohp": [[33, "module-pymatgen.electronic_structure.cohp"]], "pymatgen.electronic_structure.core": [[33, "module-pymatgen.electronic_structure.core"]], "pymatgen.electronic_structure.dos": [[33, "module-pymatgen.electronic_structure.dos"]], "pymatgen.electronic_structure.plotter": [[33, "module-pymatgen.electronic_structure.plotter"]], "pz (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.pz"]], "read_cube_file() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.read_cube_file"]], "run() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run"]], "s (orbital attribute)": [[33, "pymatgen.electronic_structure.core.Orbital.s"]], "s (orbitaltype attribute)": [[33, "pymatgen.electronic_structure.core.OrbitalType.s"]], "save() (bztinterpolator method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztInterpolator.save"]], "save() (bzttransportproperties method)": [[33, "pymatgen.electronic_structure.boltztrap2.BztTransportProperties.save"]], "save_plot() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.save_plot"]], "save_plot() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.save_plot"]], "save_plot() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.save_plot"]], "seebeck_eff_mass_from_carr() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr"]], "seebeck_eff_mass_from_seebeck_carr() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr"]], "seebeck_spb() (in module pymatgen.electronic_structure.boltztrap)": [[33, "pymatgen.electronic_structure.boltztrap.seebeck_spb"]], "set_upper_lower_bands() (bandstructureloader method)": [[33, "pymatgen.electronic_structure.boltztrap2.BandstructureLoader.set_upper_lower_bands"]], "show() (bsplotter method)": [[33, "pymatgen.electronic_structure.plotter.BSPlotter.show"]], "show() (cohpplotter method)": [[33, "pymatgen.electronic_structure.plotter.CohpPlotter.show"]], "show() (dosplotter method)": [[33, "pymatgen.electronic_structure.plotter.DosPlotter.show"]], "spin_polarization (completedos property)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.spin_polarization"]], "structure (bandstructure attribute)": [[33, "pymatgen.electronic_structure.bandstructure.BandStructure.structure"]], "structure (completedos attribute)": [[33, "pymatgen.electronic_structure.dos.CompleteDos.structure"]], "summed_icohp (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp"]], "summed_orbital_icohp (icohpvalue property)": [[33, "pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp"]], "up (spin attribute)": [[33, "pymatgen.electronic_structure.core.Spin.up"]], "write_def() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def"]], "write_energy() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy"]], "write_input() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input"]], "write_intrans() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans"]], "write_proj() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj"]], "write_struct() (boltztraprunner method)": [[33, "pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct"]], "anioncorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.AnionCorrection"]], "aqueouscorrection (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.AqueousCorrection"]], "compatibility (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.Compatibility"]], "compatibilityerror": [[34, "pymatgen.entries.compatibility.CompatibilityError"]], "compositionenergyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.CompositionEnergyAdjustment"]], "computedentry (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ComputedEntry"]], "computedstructureentry (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ComputedStructureEntry"]], "constantenergyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.ConstantEnergyAdjustment"]], "correction (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.Correction"]], "correctioncalculator (class in pymatgen.entries.correction_calculator)": [[34, "pymatgen.entries.correction_calculator.CorrectionCalculator"]], "correctionslist (class in pymatgen.entries.compatibility)": [[34, "pymatgen.entries.compatibility.CorrectionsList"]], "energyadjustment (class in pymatgen.entries.computed_entries)": [[34, "pymatgen.entries.computed_entries.EnergyAdjustment"]], "entry (class in pymatgen.entries)": [[34, "pymatgen.entries.Entry"]], "entryset (class in pymatgen.entries.entry_tools)": [[34, "pymatgen.entries.entry_tools.EntrySet"]], "expentry (class in pymatgen.entries.exp_entries)": [[34, 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"inclvkb (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb"]], "ion_ioncell_relax_input() (in module pymatgen.io.abinit.inputs)": [[37, "pymatgen.io.abinit.inputs.ion_ioncell_relax_input"]], "is_complete() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.is_complete"]], "is_homogeneous (ksampling property)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous"]], "isnc (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.isnc"]], "isnc (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.isnc"]], "isnc (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.isnc"]], "ispaw (basicabinitinput property)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw"]], "ispaw (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw"]], "ispaw (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.ispaw"]], "l2str() (in module 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"pymatgen.io.abinit.abiobjects.PPModelModes.linden"]], "md5() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.md5"]], "mode (smearing property)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.mode"]], "monkhorst (ksamplingmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst"]], "monkhorst() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.monkhorst"]], "monkhorst_automatic() (ksampling class method)": [[37, "pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic"]], "move_atoms (relaxationmethod property)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms"]], "move_cell (relaxationmethod property)": [[37, "pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell"]], "name (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.name"]], "names_and_values() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values"]], "ncpus (abinittimer property)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.ncpus"]], "ndtset (basicmultidataset property)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset"]], "new_with_vars() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars"]], "nlcc_radius (ncabinitpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius"]], "nlcc_radius (ncpseudo property)": [[37, "pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius"]], "noppmodel (ppmodelmodes attribute)": [[37, "pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel"]], "nosmearing() (smearing static method)": [[37, "pymatgen.io.abinit.abiobjects.Smearing.nosmearing"]], "nspden (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nspden"]], "nspinor (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nspinor"]], "nsppol (electrons property)": [[37, "pymatgen.io.abinit.abiobjects.Electrons.nsppol"]], "num_valence_electrons() (in module 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"to_abivars() (spinmode method)": [[37, "pymatgen.io.abinit.abiobjects.SpinMode.to_abivars"]], "to_csv() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.to_csv"]], "to_csvline() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline"]], "to_dict() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict"]], "to_str() (abstractinput method)": [[37, "pymatgen.io.abinit.inputs.AbstractInput.to_str"]], "to_str() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.to_str"]], "to_str() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.to_str"]], "to_str() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.to_str"]], "to_string() (basicabinitinput method)": [[37, "pymatgen.io.abinit.inputs.BasicAbinitInput.to_string"]], "to_string() (basicmultidataset method)": [[37, "pymatgen.io.abinit.inputs.BasicMultiDataset.to_string"]], "to_string() (pseudo method)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.to_string"]], "to_table() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.to_table"]], "to_table() (pseudotable method)": [[37, "pymatgen.io.abinit.pseudos.PseudoTable.to_table"]], "to_tuple() (abinittimersection method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple"]], "totable() (abinittimer method)": [[37, "pymatgen.io.abinit.abitimer.AbinitTimer.totable"]], "totable() (parallelefficiency method)": [[37, "pymatgen.io.abinit.abitimer.ParallelEfficiency.totable"]], "type (pseudo property)": [[37, "pymatgen.io.abinit.pseudos.Pseudo.type"]], "typeidx_from_symbol() (etsf_reader method)": [[37, "pymatgen.io.abinit.netcdf.ETSF_Reader.typeidx_from_symbol"]], "units (inputvariable property)": [[37, "pymatgen.io.abinit.variable.InputVariable.units"]], "use_cg (exchamiltonian property)": [[37, "pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg"]], "use_direct_diago (exchamiltonian 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"set_symbols() (potcar method)": [[44, "pymatgen.io.vasp.inputs.Potcar.set_symbols"]], "set_temperature() (poscar method)": [[44, "pymatgen.io.vasp.inputs.Poscar.set_temperature"]], "sigma (dielectricfunctioncalculator attribute)": [[44, "pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma"]], "site_symbols (poscar property)": [[44, "pymatgen.io.vasp.inputs.Poscar.site_symbols"]], "site_symbols (xdatcar property)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.site_symbols"]], "spec (potcar property)": [[44, "pymatgen.io.vasp.inputs.Potcar.spec"]], "spin (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.spin"]], "standardize_structure() (in module pymatgen.io.vasp.sets)": [[44, "pymatgen.io.vasp.sets.standardize_structure"]], "step_func() (in module pymatgen.io.vasp.optics)": [[44, "pymatgen.io.vasp.optics.step_func"]], "step_methfessel_paxton() (in module pymatgen.io.vasp.optics)": [[44, "pymatgen.io.vasp.optics.step_methfessel_paxton"]], "structure (dictset property)": [[44, "pymatgen.io.vasp.sets.DictSet.structure"]], "structure (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.structure"]], "structures (vasprun property)": [[44, "pymatgen.io.vasp.outputs.Vasprun.structures"]], "structures (xdatcar attribute)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.structures"]], "style (kpoints property)": [[44, "pymatgen.io.vasp.inputs.Kpoints.style"]], "supported_modes (kpoints attribute)": [[44, "pymatgen.io.vasp.inputs.Kpoints.supported_modes"]], "symbol (potcarsingle property)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.symbol"]], "symbols (potcar property)": [[44, "pymatgen.io.vasp.inputs.Potcar.symbols"]], "tdos (vasprun attribute)": [[44, "pymatgen.io.vasp.outputs.Vasprun.tdos"]], "temperature (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.temperature"]], "total_mag (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.total_mag"]], "true_names (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.true_names"]], "unsym_cs_tensor (outcar attribute)": [[44, "pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor"]], "update_charge_from_potcar() (vasprun method)": [[44, "pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar"]], "update_potcar_spec() (vasprun method)": [[44, "pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec"]], "user_potcar_functional (mpsocset attribute)": [[44, "pymatgen.io.vasp.sets.MPSOCSet.user_potcar_functional"]], "user_potcar_functional (mpscanstaticset attribute)": [[44, "pymatgen.io.vasp.sets.MPScanStaticSet.user_potcar_functional"]], "user_potcar_functional (mpstaticset attribute)": [[44, "pymatgen.io.vasp.sets.MPStaticSet.user_potcar_functional"]], "user_potcar_functional (mvlelasticset attribute)": [[44, "pymatgen.io.vasp.sets.MVLElasticSet.user_potcar_functional"]], "user_potcar_functional (mvlgbset attribute)": [[44, "pymatgen.io.vasp.sets.MVLGBSet.user_potcar_functional"]], "user_potcar_functional (mvlnptmdset attribute)": [[44, "pymatgen.io.vasp.sets.MVLNPTMDSet.user_potcar_functional"]], "user_potcar_functional (mvlscanrelaxset attribute)": [[44, "pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional"]], "user_potcar_functional (mvlslabset attribute)": [[44, "pymatgen.io.vasp.sets.MVLSlabSet.user_potcar_functional"]], "vasp_type (wavecar attribute)": [[44, "pymatgen.io.vasp.outputs.Wavecar.vasp_type"]], "velocities (poscar attribute)": [[44, "pymatgen.io.vasp.inputs.Poscar.velocities"]], "velocities (poscar property)": [[44, "id2"]], "verify_potcar() (potcarsingle method)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar"]], "vol (wavecar attribute)": [[44, "pymatgen.io.vasp.outputs.Wavecar.vol"]], "volume (dielectricfunctioncalculator attribute)": [[44, "pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume"]], "weights (procar attribute)": [[44, "pymatgen.io.vasp.outputs.Procar.weights"]], "write_file() (incar method)": [[44, "pymatgen.io.vasp.inputs.Incar.write_file"]], "write_file() (kpoints method)": [[44, "pymatgen.io.vasp.inputs.Kpoints.write_file"]], "write_file() (poscar method)": [[44, "pymatgen.io.vasp.inputs.Poscar.write_file"]], "write_file() (potcar method)": [[44, "pymatgen.io.vasp.inputs.Potcar.write_file"]], "write_file() (potcarsingle method)": [[44, "pymatgen.io.vasp.inputs.PotcarSingle.write_file"]], "write_file() (volumetricdata method)": [[44, "pymatgen.io.vasp.outputs.VolumetricData.write_file"]], "write_file() (xdatcar method)": [[44, "pymatgen.io.vasp.outputs.Xdatcar.write_file"]], "write_input() (dictset method)": [[44, "pymatgen.io.vasp.sets.DictSet.write_input"]], "write_input() (mitnebset method)": [[44, "pymatgen.io.vasp.sets.MITNEBSet.write_input"]], "write_input() (vaspinput method)": [[44, "pymatgen.io.vasp.inputs.VaspInput.write_input"]], "write_input() (vaspinputset method)": [[44, "pymatgen.io.vasp.sets.VaspInputSet.write_input"]], "write_unks() (wavecar method)": [[44, "pymatgen.io.vasp.outputs.Wavecar.write_unks"]], "crestinput (class in pymatgen.io.xtb.inputs)": [[45, "pymatgen.io.xtb.inputs.CRESTInput"]], "crestoutput (class in pymatgen.io.xtb.outputs)": [[45, "pymatgen.io.xtb.outputs.CRESTOutput"]], "constrains_template() (crestinput static method)": [[45, "pymatgen.io.xtb.inputs.CRESTInput.constrains_template"]], "pymatgen.io.xtb": [[45, "module-pymatgen.io.xtb"]], "pymatgen.io.xtb.inputs": [[45, "module-pymatgen.io.xtb.inputs"]], "pymatgen.io.xtb.outputs": [[45, "module-pymatgen.io.xtb.outputs"]], "write_input_files() (crestinput method)": [[45, "pymatgen.io.xtb.inputs.CRESTInput.write_input_files"]], "linearassignment (class in pymatgen.optimization.linear_assignment)": [[46, "pymatgen.optimization.linear_assignment.LinearAssignment"]], "linearassignment (class in pymatgen.optimization.linear_assignment_numpy)": [[46, "pymatgen.optimization.linear_assignment_numpy.LinearAssignment"]], "find_points_in_spheres() (in module pymatgen.optimization.neighbors)": [[46, "pymatgen.optimization.neighbors.find_points_in_spheres"]], "min_cost (linearassignment property)": [[46, "pymatgen.optimization.linear_assignment_numpy.LinearAssignment.min_cost"]], "pymatgen.optimization": [[46, "module-pymatgen.optimization"]], "pymatgen.optimization.linear_assignment": [[46, "module-pymatgen.optimization.linear_assignment"]], "pymatgen.optimization.linear_assignment_numpy": [[46, "module-pymatgen.optimization.linear_assignment_numpy"]], "pymatgen.optimization.neighbors": [[46, "module-pymatgen.optimization.neighbors"]], "b (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B"]], "completephonondos (class in pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.CompletePhononDos"]], "frequnits (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.FreqUnits"]], "gruneisenparameter (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter"]], "gruneisenphononbsplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter"]], "gruneisenphononbandstructure (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure"]], "gruneisenphononbandstructuresymmline (class in pymatgen.phonon.gruneisen)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"]], "gruneisenplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter"]], "irdielectrictensor (class in pymatgen.phonon.ir_spectra)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor"]], "phononbsplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter"]], "phononbandstructure (class in pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure"]], "phononbandstructuresymmline (class in pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"]], "phonondos (class in pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.PhononDos"]], "phonondosplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter"]], "thermaldisplacementmatrices (class in pymatgen.phonon.thermal_displacements)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"]], "thermoplotter (class in pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.ThermoPlotter"]], "u1u2u3 (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3"]], "ucif (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif"]], "ustar (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar"]], "acoustic_debye_temp (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp"]], "add_dos() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.add_dos"]], "add_dos_dict() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict"]], "as_dict() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.as_dict"]], "as_dict() (gruneisenphononbandstructure method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict"]], "as_dict() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict"]], "as_dict() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.as_dict"]], "as_dict() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict"]], "as_dict() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.as_dict"]], "as_phononwebsite() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite"]], "asr_breaking() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking"]], "average_gruneisen() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen"]], "band_reorder() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder"]], "beta (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta"]], "bs_plot_data() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data"]], "bs_plot_data() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data"]], "compute_directionality_quality_criterion() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion"]], "coth() (in module pymatgen.phonon.dos)": [[47, "pymatgen.phonon.dos.coth"]], "cv() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.cv"]], "debye_temp_limit (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit"]], "debye_temp_phonopy() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy"]], "eigenvectors_from_displacements() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.eigenvectors_from_displacements"]], "entropy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.entropy"]], "estimate_band_connection() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.estimate_band_connection"]], "factor (frequnits attribute)": [[47, "pymatgen.phonon.plotter.FreqUnits.factor"]], "freq_units() (in module pymatgen.phonon.plotter)": [[47, "pymatgen.phonon.plotter.freq_units"]], "from_ucif() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif"]], "from_cif_p1() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1"]], "from_dict() (completephonondos class method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.from_dict"]], "from_dict() (gruneisenphononbandstructure class method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict"]], "from_dict() (gruneisenphononbandstructuresymmline class method)": [[47, "pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict"]], "from_dict() (irdielectrictensor class method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict"]], "from_dict() (phononbandstructure class method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.from_dict"]], "from_dict() (phononbandstructuresymmline class method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict"]], "from_dict() (phonondos class method)": [[47, "pymatgen.phonon.dos.PhononDos.from_dict"]], "from_structure_with_site_properties_ucif() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif"]], "get_branch() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch"]], "get_dos_dict() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict"]], "get_element_dos() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.get_element_dos"]], "get_equivalent_qpoints() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints"]], "get_full_matrix() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix"]], "get_interpolated_value() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.get_interpolated_value"]], "get_ir_spectra() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra"]], "get_nac_eigendisplacements_along_dir() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir"]], "get_nac_frequencies_along_dir() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir"]], "get_plot() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.get_plot"]], "get_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_plot"]], "get_plot() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.get_plot"]], "get_plot_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs"]], "get_plotter() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter"]], "get_proj_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot"]], "get_reasonable_repetitions() (in module pymatgen.phonon.bandstructure)": [[47, "pymatgen.phonon.bandstructure.get_reasonable_repetitions"]], "get_reduced_matrix() (thermaldisplacementmatrices static method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix"]], "get_site_dos() (completephonondos method)": [[47, "pymatgen.phonon.dos.CompletePhononDos.get_site_dos"]], "get_smeared_densities() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.get_smeared_densities"]], "get_spectrum() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum"]], "get_ticks() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.get_ticks"]], "has_eigendisplacements (phononbandstructure property)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements"]], "has_imaginary_freq() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq"]], "has_nac (phononbandstructure property)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.has_nac"]], "helmholtz_free_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.helmholtz_free_energy"]], "ind_zero_freq() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.ind_zero_freq"]], "internal_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.internal_energy"]], "label (frequnits attribute)": [[47, "pymatgen.phonon.plotter.FreqUnits.label"]], "max_phfreq (irdielectrictensor property)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq"]], "min_freq() (phononbandstructure method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructure.min_freq"]], "nph_freqs (irdielectrictensor property)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs"]], "pdos (completephonondos attribute)": [[47, "pymatgen.phonon.dos.CompletePhononDos.pdos"]], "phdos (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.phdos"]], "plot() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.plot"]], "plot_brillouin() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin"]], "plot_compare() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.plot_compare"]], "plot_compare_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs"]], "plot_cv() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_cv"]], "plot_entropy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_entropy"]], "plot_helmholtz_free_energy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy"]], "plot_internal_energy() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy"]], "plot_thermodynamic_properties() (thermoplotter method)": [[47, "pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties"]], "pymatgen.phonon": [[47, "module-pymatgen.phonon"]], "pymatgen.phonon.bandstructure": [[47, "module-pymatgen.phonon.bandstructure"]], "pymatgen.phonon.dos": [[47, "module-pymatgen.phonon.dos"]], "pymatgen.phonon.gruneisen": [[47, "module-pymatgen.phonon.gruneisen"]], "pymatgen.phonon.ir_spectra": [[47, "module-pymatgen.phonon.ir_spectra"]], "pymatgen.phonon.plotter": [[47, "module-pymatgen.phonon.plotter"]], "pymatgen.phonon.thermal_displacements": [[47, "module-pymatgen.phonon.thermal_displacements"]], "ratio_prolate (thermaldisplacementmatrices property)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate"]], "save_plot() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.save_plot"]], "save_plot() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.save_plot"]], "save_plot() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.save_plot"]], "save_plot_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs"]], "show() (gruneisenplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPlotter.show"]], "show() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.show"]], "show() (phonondosplotter method)": [[47, "pymatgen.phonon.plotter.PhononDosPlotter.show"]], "show_gs() (gruneisenphononbsplotter method)": [[47, "pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs"]], "show_proj() (phononbsplotter method)": [[47, "pymatgen.phonon.plotter.PhononBSPlotter.show_proj"]], "tdos (gruneisenparameter property)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.tdos"]], "thermal_conductivity_slack() (gruneisenparameter method)": [[47, "pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack"]], "to_structure_with_site_properties_ucif() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif"]], "visualize_directionality_quality_criterion() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion"]], "write_cif() (thermaldisplacementmatrices method)": [[47, "pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif"]], "write_json() (irdielectrictensor method)": [[47, "pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json"]], "write_phononwebsite() (phononbandstructuresymmline method)": [[47, "pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite"]], "zero_point_energy() (phonondos method)": [[47, "pymatgen.phonon.dos.PhononDos.zero_point_energy"]], "highsymmkpath (class in pymatgen.symmetry.bandstructure)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath"]], "jonesfaithfultransformation (class in pymatgen.symmetry.settings)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation"]], "kpathbase (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathBase"]], "kpathlatimermunro (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro"]], "kpathseek (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathSeek"]], "kpathsetyawancurtarolo (class in pymatgen.symmetry.kpath)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo"]], "labelpoints() (kpathlatimermunro static method)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.LabelPoints"]], "labelsymbol() (kpathlatimermunro static method)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.LabelSymbol"]], "magneticspacegroup (class in pymatgen.symmetry.maggroups)": [[48, "pymatgen.symmetry.maggroups.MagneticSpaceGroup"]], "p (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.P"], [48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.p"]], "pointgroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.PointGroup"]], "pointgroupanalyzer (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer"]], "pointgroupoperations (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.PointGroupOperations"]], "spacegroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.SpaceGroup"]], "spacegroupanalyzer (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer"]], "spacegroupoperations (class in pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.SpacegroupOperations"]], "symmetrizedstructure (class in pymatgen.symmetry.structure)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure"]], "symmetrygroup (class in pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.SymmetryGroup"]], "are_symmetrically_equivalent() (spacegroupoperations method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent"]], "as_dict() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.as_dict"]], "bcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc"]], "bctet1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1"]], "bctet2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2"]], "cluster_sites() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.cluster_sites"]], "conventional (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional"]], "copy() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.copy"]], "cubic() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic"]], "equiv_labels (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels"]], "fcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc"]], "find_equivalent_sites() (symmetrizedstructure method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites"]], "find_primitive() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive"]], "from_dict() (symmetrizedstructure class method)": [[48, "pymatgen.symmetry.structure.SymmetrizedStructure.from_dict"]], "from_origin_shift() (jonesfaithfultransformation class method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift"]], "from_transformation_string() (jonesfaithfultransformation class method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_string"]], "generate_full_symmops() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.generate_full_symmops"]], "generators (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.generators"]], "generators (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.generators"]], "get_continuous_path() (highsymmkpath static method)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path"]], "get_conventional_standard_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure"]], "get_conventional_to_primitive_transformation_matrix() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix"]], "get_crystal_system() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system"]], "get_equivalent_atoms() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"]], "get_hall() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall"]], "get_ir_reciprocal_mesh() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh"]], "get_ir_reciprocal_mesh_map() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map"]], "get_kpoint_weights() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights"]], "get_kpoints() (kpathbase method)": [[48, "pymatgen.symmetry.kpath.KPathBase.get_kpoints"]], "get_lattice_type() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type"]], "get_point_group_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations"]], "get_point_group_symbol() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol"]], "get_pointgroup() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup"]], "get_primitive_standard_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure"]], "get_refined_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure"]], "get_rotational_symmetry_number() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number"]], "get_shared_symmetry_operations() (in module pymatgen.symmetry.site_symmetries)": [[48, "pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations"]], "get_site_symmetries() (in module pymatgen.symmetry.site_symmetries)": [[48, "pymatgen.symmetry.site_symmetries.get_site_symmetries"]], "get_space_group_number() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number"]], "get_space_group_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations"]], "get_space_group_symbol() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol"]], "get_symmetrized_structure() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure"]], "get_symmetry_dataset() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset"]], "get_symmetry_operations() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations"]], "get_symmetry_operations() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations"]], "hex() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex"]], "in_array_list() (in module pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.in_array_list"]], "int_number (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.int_number"]], "inverse (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse"]], "inversion_op (pointgroupanalyzer attribute)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op"]], "is_laue() (spacegroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue"]], "is_subgroup() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.is_subgroup"]], "is_supergroup() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.is_supergroup"]], "is_valid_op() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op"]], "iterative_symmetrize() (in module pymatgen.symmetry.analyzer)": [[48, "pymatgen.symmetry.analyzer.iterative_symmetrize"]], "kpath (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.kpath"]], "label_index (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.label_index"]], "lattice (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.lattice"]], "mag_type (kpathlatimermunro property)": [[48, "pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type"]], "mcl() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl"]], "mclc1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1"]], "mclc2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2"]], "mclc3() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3"]], "mclc4() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4"]], "mclc5() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5"]], "orc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc"]], "orcc() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc"]], "orcf1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1"]], "orcf2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2"]], "orcf3() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3"]], "orci() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci"]], "order (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.order"]], "parse_transformation_string() (jonesfaithfultransformation static method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string"]], "path_lengths (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths"]], "path_type (highsymmkpath property)": [[48, "pymatgen.symmetry.bandstructure.HighSymmKpath.path_type"]], "prim (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim"]], "prim_rec (kpathsetyawancurtarolo property)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec"]], "pymatgen.symmetry": [[48, "module-pymatgen.symmetry"]], "pymatgen.symmetry.analyzer": [[48, "module-pymatgen.symmetry.analyzer"]], "pymatgen.symmetry.bandstructure": [[48, "module-pymatgen.symmetry.bandstructure"]], "pymatgen.symmetry.groups": [[48, "module-pymatgen.symmetry.groups"]], "pymatgen.symmetry.kpath": [[48, "module-pymatgen.symmetry.kpath"]], "pymatgen.symmetry.maggroups": [[48, "module-pymatgen.symmetry.maggroups"]], "pymatgen.symmetry.settings": [[48, "module-pymatgen.symmetry.settings"]], "pymatgen.symmetry.site_symmetries": [[48, "module-pymatgen.symmetry.site_symmetries"]], "pymatgen.symmetry.structure": [[48, "module-pymatgen.symmetry.structure"]], "rec_lattice (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.rec_lattice"]], "rhl1() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1"]], "rhl2() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2"]], "sch_symbol (pointgroupoperations attribute)": [[48, "pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol"]], "sg_symbol_from_int_number() (in module pymatgen.symmetry.groups)": [[48, "pymatgen.symmetry.groups.sg_symbol_from_int_number"]], "structure (kpathbase property)": [[48, "pymatgen.symmetry.kpath.KPathBase.structure"]], "symbol (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.symbol"]], "symbol (spacegroup attribute)": [[48, "pymatgen.symmetry.groups.SpaceGroup.symbol"]], "symmetrize_molecule() (pointgroupanalyzer method)": [[48, "pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule"]], "symmetry_ops (pointgroup attribute)": [[48, "pymatgen.symmetry.groups.PointGroup.symmetry_ops"]], "symmetry_ops (symmetrygroup property)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops"]], "tet() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet"]], "to_latex_string() (symmetrygroup method)": [[48, "pymatgen.symmetry.groups.SymmetryGroup.to_latex_string"]], "transform_coords() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords"]], "transform_lattice() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice"]], "transform_symmop() (jonesfaithfultransformation method)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop"]], "transformation_string (jonesfaithfultransformation property)": [[48, "pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string"]], "tria() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria"]], "trib() (kpathsetyawancurtarolo method)": [[48, "pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib"]], "algo_best_first (orderdisorderedstructuretransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST"]], "algo_best_first (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST"]], "algo_best_first (partialremovespecietransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST"]], "algo_complete (orderdisorderedstructuretransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE"]], "algo_complete (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE"]], "algo_complete (partialremovespecietransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE"]], "algo_enumerate (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE"]], "algo_enumerate (partialremovespecietransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE"]], "algo_fast (orderdisorderedstructuretransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST"]], "algo_fast (partialremovesitestransformation attribute)": [[49, "pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST"]], "algo_fast (partialremovespecietransformation attribute)": [[49, "pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST"]], "abstracttransformation (class in pymatgen.transformations.transformation_abc)": [[49, "pymatgen.transformations.transformation_abc.AbstractTransformation"]], "addadsorbatetransformation (class in pymatgen.transformations.advanced_transformations)": [[49, "pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation"]], "addsitepropertytransformation (class in pymatgen.transformations.site_transformations)": [[49, "pymatgen.transformations.site_transformations.AddSitePropertyTransformation"]], "autooxistatedecorationtransformation (class in pymatgen.transformations.standard_transformations)": [[49, "pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation"]], "chargebalancetransformation (class in pymatgen.transformations.advanced_transformations)": [[49, "pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation"]], "chargedcelltransformation (class in pymatgen.transformations.standard_transformations)": [[49, "pymatgen.transformations.standard_transformations.ChargedCellTransformation"]], "conventionalcelltransformation (class in pymatgen.transformations.standard_transformations)": [[49, "pymatgen.transformations.standard_transformations.ConventionalCellTransformation"]], "cubicsupercelltransformation (class in 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diff --git a/docs/team.html b/docs/team.html
index 932cb168324..3814716787a 100644
--- a/docs/team.html
+++ b/docs/team.html
@@ -4,7 +4,7 @@
   
 
   
-  Development Team — pymatgen 2023.7.14 documentation
+  Development Team — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                            
-                2023.7.14
+                2023.7.17
               
                                            
 
                                            
   
diff --git a/docs/usage.html b/docs/usage.html
index 1cfa2f81ec0..b7e461f3662 100644
--- a/docs/usage.html
+++ b/docs/usage.html
@@ -4,7 +4,7 @@
   
 
   
-  Usage — pymatgen 2023.7.14 documentation
+  Usage — pymatgen 2023.7.17 documentation
       
       
       
@@ -39,7 +39,7 @@
              pymatgen
           
               
                                            
-                2023.7.14
+                2023.7.17
               
                                            
 
                                            
   
diff --git a/docs_rst/change_log.rst b/docs_rst/change_log.rst
index 695c33c3972..a00b0d1e56c 100644
--- a/docs_rst/change_log.rst
+++ b/docs_rst/change_log.rst
@@ -1,6 +1,20 @@
 Change log
 ==========
 
+v2023.7.17
+----------
+- Cython 3.0 support.
+- PR #3157 from @mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent
+  spin property changes resulted in the `MagneticStructureEnumerator` failing. This is apparently due to
+  creating structures where only some `Species.spin` properties are defined, causing
+  CollinearMagneticStructureEnumerator` to fail.
+- PR #3070 from @mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments
+  introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on
+  half the sites) cannot be successfully analyzed by `SpaceGroupAnalyzer`. This was encountered when
+  performing magnetic ordering enumeration, as the previous default behavior for `
+  MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now
+  been fixed.
+
 v2023.7.14
 ----------
 - Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.
diff --git a/docs_rst/latest_changes.rst b/docs_rst/latest_changes.rst
index e2e2adadb0c..b706c461f33 100644
--- a/docs_rst/latest_changes.rst
+++ b/docs_rst/latest_changes.rst
@@ -1,8 +1,16 @@
 Change log
 ==========
 
-v2023.7.14
+v2023.7.17
 ----------
-- Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.
-- Fix "Incompatible POTCAR" error on ComputedEntries with oxidation states.
-- New global config variable `PMG_POTCAR_CHECKS` provides means to disable all POTCAR checking.
+- Cython 3.0 support.
+- PR #3157 from @mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent
+  spin property changes resulted in the `MagneticStructureEnumerator` failing. This is apparently due to
+  creating structures where only some `Species.spin` properties are defined, causing
+  CollinearMagneticStructureEnumerator` to fail.
+- PR #3070 from @mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments
+  introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on
+  half the sites) cannot be successfully analyzed by `SpaceGroupAnalyzer`. This was encountered when
+  performing magnetic ordering enumeration, as the previous default behavior for `
+  MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now
+  been fixed.
diff --git a/pymatgen/core/__init__.py b/pymatgen/core/__init__.py
index 5d2f874af39..33073024c04 100644
--- a/pymatgen/core/__init__.py
+++ b/pymatgen/core/__init__.py
@@ -32,7 +32,7 @@
 __email__ = "pymatgen@googlegroups.com"
 __maintainer__ = "Shyue Ping Ong, Matthew Horton, Janosh Riebesell"
 __maintainer_email__ = "shyuep@gmail.com"
-__version__ = "2023.7.14"
+__version__ = "2023.7.17"
 
 
 SETTINGS_FILE = os.path.join(os.path.expanduser("~"), ".config", ".pmgrc.yaml")
diff --git a/setup.py b/setup.py
index 2c51f99202b..f092f4d5036 100644
--- a/setup.py
+++ b/setup.py
@@ -28,7 +28,7 @@
         include=["pymatgen.*", "pymatgen.analysis.*", "pymatgen.io.*", "pymatgen.ext.*", "cmd_line"],
         exclude=["pymatgen.*.tests", "pymatgen.*.*.tests", "pymatgen.*.*.*.tests"],
     ),
-    version="2023.7.14",
+    version="2023.7.17",
     python_requires=">=3.8",
     install_requires=[
         "matplotlib>=1.5",