Index

_

_content (AimsGeometryIn attribute)

_parameters (AimsControlIn attribute) _structure (AimsGeometryIn attribute)

A

A (DummySpecies attribute) (DummySpecies property) (Element attribute) (ElementBase attribute) a (Kpoint property) (Lattice property) (PeriodicSite property) (Plane property) (ResCELL attribute) (Wavecar attribute) abc (Lattice property) abcd (Plane property) AbinitHeader (class in pymatgen.io.abinit.netcdf) (class in pymatgen.io.abinit.pseudos) abinitixc_to_libxc (XcFunc attribute) AbinitPseudo (class in pymatgen.io.abinit.pseudos) AbinitTimer (class in pymatgen.io.abinit.abitimer) AbinitTimerParseError AbinitTimerParser (class in pymatgen.io.abinit.abitimer) AbinitTimerSection (class in pymatgen.io.abinit.abitimer) AbivarAble (class in pymatgen.io.abinit.abiobjects) absorbing_element (XAS attribute) absorbing_index (XAS attribute) absorption_coefficient() (in module pymatgen.analysis.solar.slme) AbstractChemenvAlgorithm (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) AbstractChemenvError AbstractChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) AbstractComparator (class in pymatgen.analysis.structure_matcher) AbstractDiffractionPatternCalculator (class in pymatgen.analysis.diffraction.core) AbstractDrone (class in pymatgen.apps.borg.hive) AbstractElectrode (class in pymatgen.apps.battery.battery_abc) AbstractEnvironmentNode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes) AbstractFeffInputSet (class in pymatgen.io.feff.sets) AbstractGeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder) AbstractInput (class in pymatgen.io.abinit.inputs) AbstractMolAtomMapper (class in pymatgen.analysis.molecule_matcher) AbstractRatioFunction (class in pymatgen.analysis.chemenv.utils.func_utils) AbstractStructureFilter (class in pymatgen.alchemy.filters) AbstractTransformation (class in pymatgen.transformations.transformation_abc) AbstractVoltagePair (class in pymatgen.apps.battery.battery_abc) AC (AbstractChemenvStrategy attribute) (DetailedVoronoiContainer attribute) (DistanceAngleAreaNbSetWeight attribute) Ac (Element attribute) AC (StructureEnvironments attribute) ACExtractor (class in pymatgen.io.pwmat.inputs) ACExtractorBase (class in pymatgen.io.pwmat.inputs) acoustic_debye_temp (GruneisenParameter property) ACstrExtractor (class in pymatgen.io.pwmat.inputs) actinoid (ElementType attribute) activate() (InactiveDueCreditCollector method) activate_epr() (DftSet method) activate_fast_minimization() (DftSet method) activate_hybrid() (DftSet method) activate_hyperfine() (DftSet method) activate_localize() (DftSet method) activate_motion() (DftSet method) activate_nmr() (DftSet method) activate_nonperiodic() (DftSet method) activate_polar() (DftSet method) activate_robust_minimization() (DftSet method) activate_spinspin() (DftSet method) activate_tddfpt() (DftSet method) activate_vdw_potential() (DftSet method) activate_very_strict_minimization() (DftSet method) active (InactiveDueCreditCollector attribute) actual_kpoints (KpointOptProps attribute) (Vasprun attribute) actual_kpoints_weights (KpointOptProps attribute) (Vasprun attribute) add() (EntrySet method) (InactiveDueCreditCollector method) (Section method) add_abiobjects() (BasicAbinitInput method) add_adsorbate() (AdsorbateSiteFinder method) add_adsorbate_atom() (Slab method) add_bonds() (StructureConnectivity method) (StructureVis method) add_bs() (BSPlotter method) add_charges_from_oxi_state_guesses() (Composition method) add_cohp() (CohpPlotter method) add_cohp_dict() (CohpPlotter method) add_commands() (LammpsInputFile method) add_config_var() (in module pymatgen.cli.pmg_config) add_conformer() (in module pymatgen.io.openff) add_coord_geom() (ChemicalEnvironments method) add_densities() (in module pymatgen.electronic_structure.dos) add_dos() (DosPlotter method) (PhononDosPlotter method) add_dos_dict() (DosPlotter method) (PhononDosPlotter method) add_edge() (MoleculeGraph method) (StructureGraph method) add_edges() (StructureVis method) add_electrode() (VoltageProfilePlotter method) add_faces() (StructureVis method) add_fig_kwargs() (in module pymatgen.util.plotting) add_hydrogen() (BabelMolAdaptor method) add_line() (StructureVis method) add_m_list() (EwaldMinimizer method) add_neighbors_set() (StructureEnvironments method) add_option() (AdfKey method) add_oxidation_state_by_element() (SiteCollection method) add_oxidation_state_by_guess() (SiteCollection method) add_oxidation_state_by_site() (SiteCollection method) add_oxidation_state_by_site_fraction() (in module pymatgen.analysis.bond_valence) add_partial_sphere() (StructureVis method) add_picker() (StructureVis method) add_picker_fixed() (StructureVis method) add_polyhedron() (StructureVis method) add_site() (StructureVis method) add_site_property() (SiteCollection method) add_sites() (StructureConnectivity method) add_source() (StructureEnvironments.NeighborsSet method) add_spectra() (SpectrumPlotter method) add_spectrum() (SpectrumPlotter method) add_spin_by_element() (SiteCollection method) add_spin_by_site() (SiteCollection method) add_stage() (LammpsInputFile method) add_strategy_visualization_to_subplot() (SimplestChemenvStrategy method) add_subkey() (AdfKey method) add_tags() (StandardTransmuter method) add_text() (StructureVis method) add_triangle() (StructureVis method) AddAdsorbateTransformation (class in pymatgen.transformations.advanced_transformations) added_kpoints (MPHSEBSSet attribute) additional_condition (SimplestChemenvStrategy property) AdditionalConditionInt (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) AdditionalConditions (class in pymatgen.analysis.chemenv.utils.defs_utils) addnew_from() (BasicMultiDataset method) address_basis_file (LobsterSet attribute) AddSitePropertyTransformation (class in pymatgen.transformations.site_transformations) AdfInput (class in pymatgen.io.adf) AdfInputError AdfKey (class in pymatgen.io.adf) AdfOutput (class in pymatgen.io.adf) AdfOutputError AdfTask (class in pymatgen.io.adf) admm (BasisInfo attribute), [1] ads_entries_dict (SlabEntry attribute) adsorb_both_surfaces() (AdsorbateSiteFinder method) adsorbates (SlabEntry attribute) AdsorbateSiteFinder (class in pymatgen.analysis.adsorption) ae_core_density() (PawXmlSetup method) ae_partial_waves() (PawXmlSetup method) affine_matrix (SymmOp attribute) AflowPrototypeMatcher (class in pymatgen.analysis.prototypes) AFM (Ordering attribute) Ag (Element attribute) agne_diffusive_thermalcond() (ElasticTensor method) aims_uuid (AimsOutHeaderChunk property) aims_version (AimsOutput property) AimsControlIn (class in pymatgen.io.aims.inputs) AimsCube (class in pymatgen.io.aims.inputs) AimsGeometryIn (class in pymatgen.io.aims.inputs) AimsInputGenerator (class in pymatgen.io.aims.sets.base) AimsInputSet (class in pymatgen.io.aims.sets.base) AimsOutCalcChunk (class in pymatgen.io.aims.parsers) AimsOutChunk (class in pymatgen.io.aims.parsers) AimsOutHeaderChunk (class in pymatgen.io.aims.parsers) AimsOutput (class in pymatgen.io.aims.outputs) AimsParseError AirssProvider (class in pymatgen.io.res) AirssTITL (class in pymatgen.io.res) Al (Element attribute) ALGO_BEST_FIRST (EwaldMinimizer attribute) (OrderDisorderedStructureTransformation attribute) (PartialRemoveSitesTransformation attribute) (PartialRemoveSpecieTransformation attribute) ALGO_COMPLETE (EwaldMinimizer attribute) (OrderDisorderedStructureTransformation attribute) (PartialRemoveSitesTransformation attribute) (PartialRemoveSpecieTransformation attribute) ALGO_ENUMERATE (PartialRemoveSitesTransformation attribute) (PartialRemoveSpecieTransformation attribute) ALGO_FAST (EwaldMinimizer attribute) (OrderDisorderedStructureTransformation attribute) (PartialRemoveSitesTransformation attribute) (PartialRemoveSpecieTransformation attribute) ALGO_TIME_LIMIT (EwaldMinimizer attribute) algorithm_type (AbstractChemenvAlgorithm property) algorithms (CoordinationGeometry property) alias_names (AtomicMetadata attribute), [1] aliases (OptimadeRester attribute) aliases() (XcFunc class method) alkali (ElementType attribute) alkaline (ElementType attribute) ALL (AdditionalConditions attribute) all_cohps (CompleteCohp attribute) all_combinations_for_elements() (PseudoTable method) all_comp (BalancedReaction property) all_distances() (in module pymatgen.util.coord) all_energies (Oszicar property) all_entries (ComputedReaction property) (PatchedPhaseDiagram attribute) (PhaseDiagram attribute) (PourbaixDiagram property) all_entries_hulldata (PhaseDiagram property) all_families() (LibxcFunc static method) all_forces (AimsOutput property) all_input() (AbstractFeffInputSet method) all_kinds() (LibxcFunc static method) all_molecules (XYZ property) all_nninfo (CrystalNN.NNData attribute) all_slab_entries (SurfaceEnergyPlotter attribute) AllCoordinationGeometries (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) allnc (PseudoTable property) allocations_keys (Control attribute) ALLOWED_FUNCTIONS (AbstractRatioFunction attribute) (CSMFiniteRatioFunction attribute) (CSMInfiniteRatioFunction attribute) (DeltaCSMRatioFunction attribute) (RatioFunction attribute) ALLOWED_HINTS_TYPES (CoordinationGeometry.NeighborsSetsHints attribute) allowed_values (AdditionalConditionInt attribute) (AngleCutoffFloat attribute) (CSMFloat attribute) (DistanceCutoffFloat attribute) (StrategyOption attribute) allpaw (PseudoTable property) allsqs (Sqs attribute) almo_template() (QCInput static method) almost_equals() (Composition method) along_c (WorkFunctionAnalyzer attribute) alpha (Lattice property) (ResCELL attribute) (WulffShape attribute) alphabetical_formula (Composition property) (Ion property) (SiteCollection property) alter_edge() (MoleculeGraph method) (StructureGraph method) alternate() (in module pymatgen.io.abinit.abitimer) Am (Element attribute) amount_tol (CompoundPhaseDiagram attribute) (TransformedPDEntry attribute) amount_tolerance (Composition attribute) analyze() (in module pymatgen.cli.pmg_analyze) (VoronoiAnalyzer method) analyze_localenv() (in module pymatgen.cli.pmg_structure) analyze_structures() (in module pymatgen.cli.pmg_structure) (VoronoiAnalyzer method) analyze_symmetry() (in module pymatgen.cli.pmg_structure) ang() (NormalizedAngleDistanceNbSetWeight static method) anginvdist() (NormalizedAngleDistanceNbSetWeight static method) anginvndist() (NormalizedAngleDistanceNbSetWeight method) angle_cutoff (SimplestChemenvStrategy property) angle_plateau() (StructureEnvironments.NeighborsSet method) angle_sum() (AngleNbSetWeight static method) angle_sumn() (AngleNbSetWeight method) AngleCutoffFloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) AngleNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) AnglePlateauNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) angles (Lattice property) (StructureEnvironments.NeighborsSet property) angn() (NormalizedAngleDistanceNbSetWeight method) angninvdist() (NormalizedAngleDistanceNbSetWeight method) angninvndist() (NormalizedAngleDistanceNbSetWeight method) anion_types (LobsterNeighbors property) AnionCorrection (class in pymatgen.entries.compatibility) anisotropy (WulffShape property) anonymized_formula (Composition property) (Ion property) anticlockwise_sort() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) anticlockwise_sort_indices() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) aos (MolecularOrbitals attribute) aos_as_list() (MolecularOrbitals method) appearances (AirssProvider property) (AirssTITL attribute) append() (BasicMultiDataset method) (KeywordList method) (LammpsInputFile method) (Molecule method) (SectionList method) (Structure method) append_filter() (TransformedStructure method) append_transformation() (StandardTransmuter method) (TransformedStructure method) append_transformed_structures() (StandardTransmuter method) apply_filter() (StandardTransmuter method) apply_operation() (Molecule method) (Structure method) apply_rotation_only() (SymmOp method) apply_scissor() (BandStructureSymmLine method) apply_strain() (Structure method) apply_tags() (MultiStructuresVis method) apply_to_structure() (Deformation method) apply_transformation() (AbstractTransformation method) (AddAdsorbateTransformation method) (AddSitePropertyTransformation method) (AutoOxiStateDecorationTransformation method) (ChargeBalanceTransformation method) (ChargedCellTransformation method) (ConventionalCellTransformation method) (CubicSupercellTransformation method) (DeformStructureTransformation method) (DiscretizeOccupanciesTransformation method) (DisorderOrderedTransformation method) (DopingTransformation method) (EnumerateStructureTransformation method) (GrainBoundaryTransformation method) (InsertSitesTransformation method) (MagOrderingTransformation method) (MonteCarloRattleTransformation method) (MultipleSubstitutionTransformation method) (OrderDisorderedStructureTransformation method) (OxidationStateDecorationTransformation method) (OxidationStateRemovalTransformation method) (PartialRemoveSitesTransformation method) (PartialRemoveSpecieTransformation method) (PerturbStructureTransformation method) (PrimitiveCellTransformation method) (RadialSiteDistortionTransformation method) (RemoveSitesTransformation method) (RemoveSpeciesTransformation method) (ReplaceSiteSpeciesTransformation method) (RotationTransformation method) (ScaleToRelaxedTransformation method) (SlabTransformation method) (SQSTransformation method) (SubstituteSurfaceSiteTransformation method) (SubstitutionPredictorTransformation method) (SubstitutionTransformation method) (SupercellTransformation method) (SuperTransformation method) (TranslateSitesTransformation method)

AqueousCorrection (class in pymatgen.entries.compatibility) Ar (Element attribute) are_cobis (CompleteCohp attribute) (IcohpCollection attribute) (IcohpCollection property) (IcohpValue attribute) (IcohpValue property) are_collinear() (Magmom static method) are_coops (CompleteCohp attribute) (IcohpCollection attribute) (IcohpCollection property) (Icohplist attribute) (IcohpValue attribute) (IcohpValue property) are_equal() (AbstractComparator method) (ElementComparator method) (FrameworkComparator method) (MoleculeStructureComparator method) (OccupancyComparator method) (OrderDisorderElementComparator method) (SpeciesComparator method) (SpinComparator method) are_symmetrically_equivalent() (SpacegroupOperations method) are_symmetrically_related() (SymmOp method) are_symmetrically_related_vectors() (SymmOp method) area_frac_vs_chempot_plot() (SurfaceEnergyPlotter method) area_fraction_dict (WulffShape property) argsorted_ref_separation_perm (SeparationPlane property) ArrayWithUnit (class in pymatgen.core.units) As (Element attribute) as_base_units (ArrayWithUnit property) (FloatWithUnit property) (Unit property) as_dataframe() (IStructure method) (XYZ method) as_dict() (AbstractChemenvAlgorithm method) (AbstractChemenvStrategy method) (AbstractComparator method) (AdditionalConditionInt method) (AdfKey method) (AdfTask method) (AimsControlIn method) (AimsCube method) (AimsGeometryIn method) (AimsOutput method) (AirssProvider method) (AngleCutoffFloat method) (AngleNbSetWeight method) (AnglePlateauNbSetWeight method) (AtomConfig method) (Author method) (BalancedReaction method) (BandStructure method) (BandStructureSymmLine method) (BasicAbinitInput method) (BoltztrapAnalyzer method) (BoltztrapRunner method) (BSVasprun method) (ChemicalEnvironments method) (CifParser method) (CNBiasNbSetWeight method) (Cohp method) (CompleteCohp method) (CompleteDos method) (CompletePhononDos method) (Composition method) (CompoundPhaseDiagram method) (ComputedEntry method) (ComputedReaction method) (ComputedStructureEntry method) (ConnectedComponent method) (ContainsSpecieFilter method) (Control method) (CoordinationGeometry method) (CoordinationGeometry.NeighborsSetsHints method) (Cp2kOutput method) (CSMFloat method) (DeltaCSMNbSetWeight method) (DeltaDistanceNbSetWeight method) (DetailedVoronoiContainer method) (DistanceAngleAreaNbSetWeight method) (DistanceCutoffFloat method) (DistanceNbSetWeight method) (DistancePlateauNbSetWeight method) (Dos method) (DummySpecies method) (Eels method) (Electrons method) (ElectronsAlgorithm method) (ElementBase method) (Entry method) (EntrySet method) (EwaldElectrostaticModel method) (EwaldSummation method) (ExpEntry method) (ExplicitPermutationsAlgorithm method) (FermiDos method) (FiestaInput method) (FiestaRun method) (GaussianInput method) (GaussianOutput method) (GaussianToComputedEntryDrone method) (GibbsComputedStructureEntry method) (GrainBoundary method) (GrandPotentialPhaseDiagram method) (GrandPotPDEntry method) (GruneisenPhononBandStructure method) (HeisenbergModel method) (Hint method) (HistoryNode method) (IMolecule method) (Incar method) (InchiMolAtomMapper method) (Interface method) (Ion method) (IonEntry method) (IRDielectricTensor method) (IsingModel method) (IsomorphismMolAtomMapper method) (IStructure method) (Keyword method) (Kpoint method) (Kpoints method) (KSampling method) (LammpsDump method) (Lattice method) (LibxcFunc method) (LightStructureEnvironments method) (LightStructureEnvironments.NeighborsSet method) (LMTOCtrl method) (LobsterBandStructureSymmLine method) (Lobsterin method) (LobsterLightStructureEnvironments method) (Lobsterout method) (MagSymmOp method) (MoleculeGraph method) (MoleculeMatcher method) (MoleculeStructureComparator method) (MSONAtoms method) (MultiEntry method) (MultiWeightsChemenvStrategy method) (MVLSlabSet method) (NbSetWeight method) (NEBAnalysis method) (Neighbor method) (NormalizedAngleDistanceNbSetWeight method) (NsitesModel method) (Nwchem2Fiesta method) (NwInput method) (NwTask method) (Oszicar method) (Outcar method) (PatchedPhaseDiagram method) (PDEntry method) (PeriodicNeighbor method) (PeriodicSite method) (PhaseDiagram method) (PhononBandStructure method) (PhononBandStructureSymmLine method) (PhononDos method) (Poscar method) (Potcar method) (PourbaixDiagram method) (PourbaixEntry method) (PPModel method) (Pseudo method) (PseudoTable method) (PWInput method) (QCOutput method) (Reaction method) (RelaxationMethod method) (RemoveExistingFilter method) (SelfCSMNbSetWeight method) (SeparationPlane method) (SimpleAbundanceChemenvStrategy method) (SimpleGraphCycle method) (SimplestChemenvStrategy method) (SimpleVaspToComputedEntryDrone method) (Site method) (Slab method) (SlabEntry method) (Smearing method) (SpecieProximityFilter method) (Species method) (SpinMode method) (StrategyOption method) (StructureConnectivity method) (StructureEnvironments method) (StructureEnvironments.NeighborsSet method) (StructureGraph method) (StructureMatcher method) (StructureNL method) (Substitutor method) (SymmetrizedStructure method) (SymmetryModel method) (SymmOp method) (Tags method) (TargetedPenaltiedAbundanceChemenvStrategy method) (Tensor method) (TensorCollection method) (ThermoData method) (Trajectory method) (TransformedPDEntry method) (TransformedStructure method) (TranslateSitesTransformation method) (VaspInput method) (VaspInputSet method) (Vasprun method) (VaspToComputedEntryDrone method) (WeightedNbSetChemenvStrategy method) (XcFunc method) (Xmu method) as_dict_legacy() (InsertionElectrode method) as_entry() (BalancedReaction method) as_etsfreader() (in module pymatgen.io.abinit.netcdf) as_lammpsdata() (CombinedData method) as_ncreader() (in module pymatgen.io.abinit.netcdf) as_phononwebsite() (PhononBandStructureSymmLine method) as_ppmodel() (PPModel class method) as_pseudo() (Pseudo class method) as_smearing() (Smearing class method) as_spinmode() (SpinMode class method) as_structure() (in module pymatgen.io.abinit.inputs) as_table() (PseudoTable class method) as_tmpfile() (Pseudo method) as_xyz_str() (SymmOp method) as_xyzt_str() (MagSymmOp method) AseAtomsAdaptor (class in pymatgen.io.ase) asr_breaking() (PhononBandStructure method) assert_msonable() (PymatgenTest method) assert_str_content_equal() (PymatgenTest static method) assign_partial_charges() (in module pymatgen.io.openff) assign_selective_dynamics() (AdsorbateSiteFinder class method) assign_site_properties() (AdsorbateSiteFinder method) assimilate() (AbstractDrone method) (GaussianToComputedEntryDrone method) (SimpleVaspToComputedEntryDrone method) (VaspToComputedEntryDrone method) asxc() (XcFunc class method) asymmetry (ElectricFieldGradient property) At (Element attribute) ATOM (AbstractEnvironmentNode attribute) atom_basis_labels (GaussianOutput attribute) atom_configs (Movement property) atom_forces (Movement property) atom_style (LammpsMinimization property) atom_symbol (AbstractEnvironmentNode property) AtomConfig (class in pymatgen.io.pwmat.inputs) atomic_background (Eels property) atomic_densities (BaderAnalysis attribute) atomic_mass (ElementBase property) atomic_mass_number (ElementBase property) atomic_no (PotcarSingle property) atomic_numbers (SiteCollection property) atomic_orbitals (Element attribute) (ElementBase attribute) atomic_orbitals_eV (Element attribute) (ElementBase attribute) (ElementBase property) atomic_radius (ElementBase property) atomic_radius_calculated (Element attribute) (ElementBase attribute) atomic_symbols (Vasprun attribute) AtomicMetadata (class in pymatgen.io.cp2k.inputs) atomlist (Charge attribute) (SitePotential attribute) atoms (AbstractFeffInputSet property) Atoms (class in pymatgen.io.feff.inputs) atoms (FEFFDictSet property) (ICOHPNeighborsInfo attribute) atoms_and_cell() (RelaxationMethod class method) atoms_only() (RelaxationMethod class method) atoms_string_from_file() (Atoms static method) attribute (PDEntry attribute) Au (Element attribute) Author (class in pymatgen.util.provenance) auto_dipole (MVLSlabSet attribute) auto_ismear (MPScanRelaxSet attribute) (VaspInputSet attribute) auto_ispin (VaspInputSet attribute) auto_kspacing (MPScanRelaxSet attribute) (MPScanStaticSet attribute) (VaspInputSet attribute) auto_kspacing() (in module pymatgen.io.vasp.sets) auto_load() (ChemEnvConfig class method) auto_lreal (VaspInputSet attribute) auto_metal_kpoints (VaspInputSet attribute) Automatic (KpointsSupportedModes attribute) automatic (KSamplingModes attribute) automatic() (Kpoints class method) automatic_density() (Kpoints class method) (KSampling class method) automatic_density_by_lengths() (Kpoints class method) automatic_density_by_vol() (Kpoints class method) automatic_gamma_density() (Kpoints class method) automatic_linemode() (Kpoints class method) AutoOxiStateDecorationTransformation (class in pymatgen.transformations.standard_transformations) AVAILABLE_KEYWORDS (Lobsterin attribute) AVAILABLE_RADIATION (XRDCalculator attribute) available_strategies (MagneticStructureEnumerator attribute) ave_bulk_p (WorkFunctionAnalyzer attribute) ave_locpot (WorkFunctionAnalyzer attribute) average_anionic_radius (ElementBase property) average_cationic_radius (ElementBase property) average_coordination_number() (in module pymatgen.analysis.structure_analyzer) average_electroneg (Composition property) average_gruneisen() (GruneisenParameter method) average_ionic_radius (ElementBase property) average_onsite_coefficient (LobsterMatrices attribute) average_onsite_energies (LobsterMatrices attribute) average_onsite_overlaps (LobsterMatrices attribute) average_onsite_transfer (LobsterMatrices attribute) average_over_unit_sphere() (Tensor method) aweight() (NormalizedAngleDistanceNbSetWeight static method) axis_off (WulffShape attribute)

B

B (Element attribute) b (Kpoint property) (Lattice property) (PeriodicSite property) (Plane property) (ResCELL attribute) B (ThermalDisplacementMatrices property) b (Wavecar attribute) b0 (EOSBase property) b0_GPa (EOSBase property) b1 (EOSBase property) Ba (Element attribute) BabelMolAdaptor (class in pymatgen.io.babel) bad_sections() (ParallelEfficiency method) bader_analysis_from_objects() (in module pymatgen.command_line.bader_caller) bader_analysis_from_path() (in module pymatgen.command_line.bader_caller) BaderAnalysis (class in pymatgen.command_line.bader_caller) BadIncarWarning BadInputSetWarning BadPoscarWarning BalancedReaction (class in pymatgen.analysis.reaction_calculator) band_edges (MolecularOrbitals attribute) band_energy (Wavecar attribute) band_gap (AimsOutput property) band_reorder() (PhononBandStructureSymmLine method) Band_Structure (class in pymatgen.io.cp2k.inputs) band_structure (Cp2kOutput property) bandgap (MPScanRelaxSet attribute) (VaspInputSet attribute) bandgap_tol (VaspInputSet attribute) Bandoverlaps (class in pymatgen.io.lobster.outputs) bandoverlapsdict (Bandoverlaps property) bands (BandStructure attribute) BandStructure (class in pymatgen.electronic_structure.bandstructure) (class in pymatgen.io.cp2k.inputs) BandStructureSetGenerator (class in pymatgen.io.aims.sets.bs) BandStructureSymmLine (class in pymatgen.electronic_structure.bandstructure) bary_coords() (Simplex method) barycentric_coords() (in module pymatgen.util.coord) base_url (Provider attribute) BaseLammpsGenerator (class in pymatgen.io.lammps.generators) basename (InputVariable property) (Pseudo property) BasicAbinitInput (class in pymatgen.io.abinit.inputs) BasicAbinitInputError BasicMultiDataset (class in pymatgen.io.abinit.inputs) basis_functions (Lobsterout attribute) basis_set (GaussianOutput attribute) basis_type (Lobsterout attribute) BasisFile (class in pymatgen.io.cp2k.inputs) BasisInfo (class in pymatgen.io.cp2k.inputs) BasisSetReader (class in pymatgen.io.fiesta) batch_write_input() (in module pymatgen.io.vasp.sets) batch_write_vasp_input() (in module pymatgen.alchemy.transmuters) BatteryAnalyzer (class in pymatgen.apps.battery.analyzer) bcc() (KPathSetyawanCurtarolo method) bctet1() (KPathSetyawanCurtarolo method) bctet2() (KPathSetyawanCurtarolo method) Be (Element attribute) BE_vs_clean_SE() (SurfaceEnergyPlotter method) BEGIN_TAG (AbinitTimerParser attribute) best_case() (EwaldMinimizer method) best_m_list (EwaldMinimizer property) bestsqs (Sqs attribute) beta (Lattice property) (ResCELL attribute) (ThermalDisplacementMatrices property)

Bh (Element attribute) Bi (Element attribute) BibTeX() (in module pymatgen.util.due) Birch (class in pymatgen.analysis.eos) BirchMurnaghan (class in pymatgen.analysis.eos) Bk (Element attribute) block (ElementBase property) block_keys (AdfKey attribute) bohr2ang (ExcitingInput attribute) boiling_point (Element attribute) (ElementBase attribute) BoltztrapAnalyzer (class in pymatgen.electronic_structure.boltztrap) BoltztrapError BoltztrapPlotter (class in pymatgen.electronic_structure.plotter) BoltztrapRunner (class in pymatgen.electronic_structure.boltztrap) bond (CriticalPointType attribute) bond_orders (GaussianOutput attribute) BondDissociationEnergies (class in pymatgen.analysis.bond_dissociation) BOOLEAN_KEYWORDS (Lobsterin attribute) border_hyperplanes (ChemicalPotentialDiagram property) BorgQueen (class in pymatgen.apps.borg.queen) BornEffectiveCharge (class in pymatgen.analysis.piezo_sensitivity) bottom_grain (GrainBoundary property) boundary (LammpsMinimization property) Br (Element attribute) bragg_angles() (TEMCalculator method) break_bond() (IMolecule method) break_edge() (MoleculeGraph method) (StructureGraph method) brinell_hardness (Element attribute) (ElementBase attribute) BrokenSymmetry (class in pymatgen.io.cp2k.inputs) BrunnerNN_real (class in pymatgen.analysis.local_env) BrunnerNN_reciprocal (class in pymatgen.analysis.local_env) BrunnerNN_relative (class in pymatgen.analysis.local_env) BrunnerNNReal (class in pymatgen.analysis.local_env) BrunnerNNReciprocal (class in pymatgen.analysis.local_env) BrunnerNNRelative (class in pymatgen.analysis.local_env) BruteForceOrderMatcher (class in pymatgen.analysis.molecule_matcher) bs (BoltztrapRunner property) bs_plot_data() (BSPlotter method) (GruneisenPhononBSPlotter method) (PhononBSPlotter method) BSDOSPlotter (class in pymatgen.electronic_structure.plotter) bse_run() (FiestaRun method) BSEOutput (class in pymatgen.io.fiesta) BSPlotter (class in pymatgen.electronic_structure.plotter) BSPlotterProjected (class in pymatgen.electronic_structure.plotter) BSVasprun (class in pymatgen.io.vasp.outputs) buckingham_input() (GulpIO method) buckingham_potential() (GulpIO static method) BuckinghamPotential (class in pymatgen.command_line.gulp_caller) build_bader() (in module pymatgen.cli.pmg_config) build_enum() (in module pymatgen.cli.pmg_config) build_new_entry() (BondDissociationEnergies method) build_slabs() (ReconstructionGenerator method) build_type (AimsOutHeaderChunk property) build_unique_fragments() (MoleculeGraph method) bulk (MVLSlabSet attribute) bulk_gform() (NanoscaleStability static method) bulk_modulus (Element attribute) (ElementBase attribute) BVA_DISTANCE_SCALE_FACTORS (LocalGeometryFinder attribute) BVAnalyzer (class in pymatgen.analysis.bond_valence) by_path() (Section method)

C

C (Element attribute) c (Kpoint property) (Lattice property) (PeriodicSite property) (Plane property) (ResCELL attribute) c_compiler (AimsOutHeaderChunk property) c_compiler_flags (AimsOutHeaderChunk property) c_exp_ppl (GthPotential attribute), [1] Ca (Element attribute) cage (CriticalPointType attribute) cahill_thermalcond() (ElasticTensor method) calc (Xmu property) calc_compounds (CorrectionCalculator attribute) calc_ionic() (in module pymatgen.analysis.ferroelectricity.polarization) calc_shiftk() (in module pymatgen.io.abinit.inputs) calc_type (BandStructureSetGenerator attribute), [1] (BaseLammpsGenerator attribute), [1] (GWSetGenerator attribute), [1] (RelaxSetGenerator attribute), [1] (SocketIOSetGenerator attribute), [1] (StaticSetGenerator attribute), [1] calculate() (Molecule method) (Structure method) (SubstrateAnalyzer method) calculate_bv_sum() (in module pymatgen.analysis.bond_valence) calculate_bv_sum_unordered() (in module pymatgen.analysis.bond_valence) calculate_dimensionality_of_site() (in module pymatgen.analysis.dimensionality) calculate_efermi() (Vasprun method) calculate_energy() (BalancedReaction method) calculate_ng() (VaspInputSet method) calculate_stress() (ElasticTensorExpansion method) (NthOrderElasticTensor method) calculated_reaction_energy (ComputedReaction property) calculated_reaction_energy_uncertainty (ComputedReaction property) calculation_type (Cp2kOutput property) cart_coords (Kpoint property) (SiteCollection property) cart_forces (GaussianOutput attribute) Cartesian (KpointsSupportedModes attribute) categorize_functional_groups() (FunctionalGroupExtractor method) cbm (AimsOutCalcChunk property) (AimsOutput property) cc (BasisInfo attribute), [1] Cd (Element attribute) cder (DielectricFunctionCalculator property) (Waveder property) cder_imag (DielectricFunctionCalculator attribute) (Waveder attribute), [1] cder_real (DielectricFunctionCalculator attribute) (Waveder attribute), [1] cdft_template() (QCInput static method) ce (AbstractEnvironmentNode property) Ce (Element attribute) CE_NNBCES_NBCES_LIGANDS (AbstractEnvironmentNode attribute) ce_symbol (AbstractEnvironmentNode property) (CoordinationGeometry property) Cell (class in pymatgen.io.cp2k.inputs) CELL (Res attribute) cell_intensity() (TEMCalculator method) cell_scattering_factors() (TEMCalculator method) CellOptSet (class in pymatgen.io.cp2k.sets) CellType (IStructure attribute) center_of_mass (IMolecule property) (Slab property) center_slab (SlabGenerator attribute) center_slab() (in module pymatgen.core.surface) central_isites (ICOHPNeighborsInfo attribute) Cf (Element attribute) chalcogen (ElementType attribute) changebasis() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) Charge (class in pymatgen.io.lobster.outputs) charge (Composition property) (Cp2kOutput property) (GaussianOutput attribute) (IMolecule property) Charge (in module pymatgen.core.units) charge (Ion property) (IStructure property) (Outcar attribute) (SiteCollection property) charge_balanced (Composition property) charge_balanced_tol (Substitutor attribute) charge_balanced_tolerance (Composition attribute) CHARGE_NEUTRALITY_TOLERANCE (BVAnalyzer attribute) charge_spilling (Lobsterout attribute) charge_string() (in module pymatgen.util.string) charge_transfer_from_file() (LDos static method) charge_transfer_to_str() (LDos method) ChargeBalanceFilter (class in pymatgen.alchemy.filters) ChargeBalanceTransformation (class in pymatgen.transformations.advanced_transformations) ChargedCellTransformation (class in pymatgen.transformations.standard_transformations) ChargemolAnalysis (class in pymatgen.command_line.chargemol_caller) check() (CifParser method) (Section method) check_acc_bzt_bands() (BoltztrapAnalyzer static method) check_band() (in module pymatgen.util.testing.aims) check_condition() (AdditionalConditions method) check_convergence() (in module pymatgen.io.aims.parsers) check_for_structure_changes() (in module pymatgen.io.qchem.outputs) check_params() (Incar method) ChemEnvConfig (class in pymatgen.analysis.chemenv.utils.chemenv_config) ChemenvError chemical_energy (GrandPotPDEntry property) chemical_shielding (Outcar attribute) chemical_symbols() (EtsfReader method) chemical_system (ChemicalPotentialDiagram property) (Composition property) (SiteCollection property) chemical_system_set (Composition property) (SiteCollection property) ChemicalEnvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments) ChemicalPotential (class in pymatgen.core.composition) ChemicalPotentialDiagram (class in pymatgen.analysis.chempot_diagram) ChemicalShielding (class in pymatgen.analysis.nmr) ChemicalShielding.HaeberlenNotation (class in pymatgen.analysis.nmr) ChemicalShielding.MarylandNotation (class in pymatgen.analysis.nmr) ChemicalShielding.MehringNotation (class in pymatgen.analysis.nmr) chempot_plot_addons() (SurfaceEnergyPlotter static method) chempot_vs_gamma() (SurfaceEnergyPlotter method) chempot_vs_gamma_plot_one() (SurfaceEnergyPlotter method) chemsys (EntrySet property) chgcar (BaderAnalysis attribute) Chgcar (class in pymatgen.io.vasp.outputs) chi (Xmu property) chunk() (in module pymatgen.io.cp2k.utils) cif_file (CifWriter property) CifBlock (class in pymatgen.io.cif) CifFile (class in pymatgen.io.cif) CifParser (class in pymatgen.io.cif) CifTransmuter (class in pymatgen.alchemy.transmuters) CifWriter (class in pymatgen.io.cif) cite() (InactiveDueCreditCollector method) Cl (Element attribute) clarke_thermalcond() (ElasticTensor method) clean_entry (SlabEntry attribute) clean_lines() (in module pymatgen.util.io_utils) cleaned_up_slab (SlabEntry property) clear_environments() (LightStructureEnvironments method) close() (NetcdfReader method) cluster (Atoms property) cluster_from_file() (Atoms static method) cluster_sites() (in module pymatgen.symmetry.analyzer) clusters (Sqs attribute) Cm (Element attribute) cn (AbstractGeometry property) Cn (Element attribute) cn_nninfo (CrystalNN.NNData attribute) cn_weights (CrystalNN.NNData attribute) CNBiasNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) Co (Element attribute) COD (class in pymatgen.ext.cod) coefficient_matrices (LobsterMatrices attribute) coefficient_of_linear_thermal_expansion (Element attribute) (ElementBase attribute) coefficients (GaussianTypeOrbitalBasisSet attribute), [1] (Plane property) coeffs (BalancedReaction property) (Wavecar attribute) CoherentInterfaceBuilder (class in pymatgen.analysis.interfaces.coherent_interfaces) Cohp (class in pymatgen.electronic_structure.cohp) cohp (CompleteCohp attribute) cohp_data (Cohpcar attribute) (LMTOCopl attribute) Cohpcar (class in pymatgen.io.lobster.outputs) CohpPlotter (class in pymatgen.electronic_structure.plotter) coincidents (GrainBoundary property) collinear() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) CollinearMagneticStructureAnalyzer (class in pymatgen.analysis.magnetism.analyzer) color_area (WulffShape attribute) color_dict (SurfaceEnergyPlotter attribute) color_palette_dict() (SurfaceEnergyPlotter method) color_set (WulffShape attribute) combine_neb_plots() (in module pymatgen.analysis.transition_state) CombinedData (class in pymatgen.io.lammps.data) comment (BasicAbinitInput property) (Poscar attribute) (Xdatcar attribute) commit_hash (AimsOutHeaderChunk property) common_oxidation_states (ElementBase property) comp_system() (in module pymatgen.util.testing.aims) compare_files() (in module pymatgen.util.testing.aims) compare_single_files() (in module pymatgen.util.testing.aims) compare_structures() (in module pymatgen.cli.pmg_structure) compare_sym_bands() (in module pymatgen.electronic_structure.boltztrap) Compatibility (class in pymatgen.entries.compatibility) CompatibilityError complete_dos (Cp2kOutput property) (Vasprun property) complete_dos_normalized (Vasprun property) CompleteCohp (class in pymatgen.electronic_structure.cohp) completed (AimsOutput property) (Cp2kOutput property) CompleteDos (class in pymatgen.electronic_structure.dos) completedos (Doscar attribute) (Doscar property) CompletePhononDos (class in pymatgen.phonon.dos) compliance_tensor (ElasticTensor property) ComplianceTensor (class in pymatgen.analysis.elasticity.elastic) Composition (class in pymatgen.core.composition) composition (Entry property) (GrandPotPDEntry property) (Ion property) (MolecularOrbitals attribute) (PDEntry attribute) (PourbaixEntry property) (SiteCollection property) (TransformedPDEntry property)

composition_prediction() (SubstitutionPredictor method) CompositionEnergyAdjustment (class in pymatgen.entries.computed_entries) CompositionError CompoundPhaseDiagram (class in pymatgen.analysis.phase_diagram) compute_average_oxidation_state() (in module pymatgen.analysis.ewald) compute_coordination_environments() (LocalGeometryFinder method) compute_corrections() (CorrectionCalculator method) compute_directionality_quality_criterion() (ThermalDisplacementMatrices method) compute_environments() (in module pymatgen.analysis.chemenv.utils.scripts_utils) compute_from_files() (CorrectionCalculator method) compute_md5() (Pseudo method) compute_partial_energy() (EwaldSummation method) compute_periodicity() (ConnectedComponent method) compute_periodicity_all_simple_paths_algorithm() (ConnectedComponent method) compute_periodicity_cycle_basis() (ConnectedComponent method) compute_structure_environments() (LocalGeometryFinder method) compute_sub_structure() (EwaldSummation method) compute_trigonometric_terms() (LocalStructOrderParams method) ComputedEntry (class in pymatgen.entries.computed_entries) ComputedReaction (class in pymatgen.analysis.reaction_calculator) ComputedStructureEntry (class in pymatgen.entries.computed_entries) conc_term (PourbaixEntry property) concatenate() (Xdatcar method) CONDITION_DESCRIPTION (AdditionalConditions attribute) confab_conformers() (BabelMolAdaptor method) CONFIG (LobsterSet attribute) (MatPESStaticSet attribute) (MITMDSet attribute) (MITRelaxSet attribute) (MPAbsorptionSet attribute) (MPELNESSet attribute) (MPEXAFSSet attribute) (MPEXELFSSet attribute) (MPHSEBSSet attribute) (MPHSERelaxSet attribute) (MPMDSet attribute) (MPMetalRelaxSet attribute) (MPNMRSet attribute) (MPNonSCFSet attribute) (MPRelaxSet attribute) (MPScanRelaxSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) (MPXANESSet attribute) (MVLElasticSet attribute) (MVLGBSet attribute) (MVLGWSet attribute) (MVLNPTMDSet attribute) (MVLRelax52Set attribute) (MVLScanRelaxSet attribute) (MVLSlabSet attribute) config_dict (VaspInputSet attribute) configure_pmg() (in module pymatgen.cli.pmg_config) ConnectedComponent (class in pymatgen.analysis.chemenv.connectivity.connected_components) ConnectedSite (class in pymatgen.analysis.graphs) connectivity_array (VoronoiConnectivity property) ConnectivityFinder (class in pymatgen.analysis.chemenv.connectivity.connectivity_finder) ConstantEnergyAdjustment (class in pymatgen.entries.computed_entries) constrain_total_magmom (VaspInputSet attribute) constrains_template() (CRESTInput static method) Constraints (class in pymatgen.io.abinit.abiobjects) contains_command() (LammpsInputFile method) contains_element_type() (Composition method) contains_only_one_anion() (LightStructureEnvironments method) contains_only_one_anion_atom() (LightStructureEnvironments method) contains_peroxide() (in module pymatgen.analysis.structure_analyzer) ContainsSpecieFilter (class in pymatgen.alchemy.filters) content (AimsGeometryIn property) continuous_symmetry_measure_cutoff (SimplestChemenvStrategy property) contract() (in module pymatgen.io.abinit.abiobjects) contracted (BasisInfo attribute), [1] Control (class in pymatgen.io.shengbte) control_block (AimsCube property) control_in (AimsInputSet property) CONV_FACT (EwaldSummation attribute) conventional (KPathSetyawanCurtarolo property) ConventionalCellTransformation (class in pymatgen.transformations.standard_transformations) converged (AimsOutCalcChunk property) (Vasprun property) converged_electronic (Vasprun property) converged_ionic (Vasprun property) convergence() (Cp2kOutput method) ConversionElectrode (class in pymatgen.apps.battery.conversion_battery) conversions() (ArrayWithUnit method) ConversionVoltagePair (class in pymatgen.apps.battery.conversion_battery) convert_fmt() (in module pymatgen.cli.pmg_structure) convert_obatoms_to_molecule() (PackmolRunner method) convert_strain_to_deformation() (in module pymatgen.analysis.elasticity.strain) convert_to_ieee() (Tensor method) (TensorCollection method) Coord (class in pymatgen.io.cp2k.inputs) coord_list_mapping() (in module pymatgen.util.coord) coord_list_mapping_pbc() (in module pymatgen.util.coord) (in module pymatgen.util.coord_cython) COORDINATION_ENVIRONMENT (AbstractEnvironmentNode attribute) coordination_environment (AbstractEnvironmentNode property) (EnvironmentNode property) coordination_geometry_symmetry_measures() (LocalGeometryFinder method) coordination_geometry_symmetry_measures_fallback_random() (LocalGeometryFinder method) coordination_geometry_symmetry_measures_separation_plane() (LocalGeometryFinder method) coordination_geometry_symmetry_measures_separation_plane_optim() (LocalGeometryFinder method) coordination_geometry_symmetry_measures_sepplane_optim() (LocalGeometryFinder method) coordination_geometry_symmetry_measures_standard() (LocalGeometryFinder method) coordination_number (AbstractGeometry property) (CoordinationGeometry property) coordination_sequence() (ConnectedComponent method) CoordinationGeometry (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) CoordinationGeometry.NeighborsSetsHints (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) coords (AimsOutCalcChunk property) (PeriodicNeighbor property) (PeriodicSite property) (Simplex property) (StructureEnvironments.NeighborsSet property) copy() (Composition method) (ComputedEntry method) (ComputedStructureEntry method) (GrainBoundary method) (IMolecule method) (Incar method) (Interface method) (IStructure method) (Kpoints method) (Lattice method) (PotcarSingle method) (Reaction method) (SiteCollection method) (Slab method) (Spectrum method) (SymmetrizedStructure method) (VaspInput method) (VolumetricData method) copy_chgcar (MPHSEBSSet attribute) (MPNonSCFSet attribute) (MPSOCSet attribute) copy_wavecar (MPAbsorptionSet attribute) (MVLGWSet attribute) core (BasisInfo attribute), [1] correct_entry() (Correction method) Correction (class in pymatgen.entries.compatibility) correction (ComputedEntry property) correction_per_atom (ComputedEntry property) correction_uncertainty (ComputedEntry property) correction_uncertainty_per_atom (ComputedEntry property) CorrectionCalculator (class in pymatgen.entries.correction_calculator) corrections (CorrectionCalculator attribute) (GaussianOutput attribute) corrections_dict (CorrectionCalculator attribute) corrections_std_error (CorrectionCalculator attribute) CorrectionsList (class in pymatgen.entries.compatibility) cosinus_step() (in module pymatgen.analysis.chemenv.utils.math_utils) CostAnalyzer (class in pymatgen.analysis.cost) CostDB (class in pymatgen.analysis.cost) CostDBCSV (class in pymatgen.analysis.cost) CostEntry (class in pymatgen.analysis.cost) count_layers() (in module pymatgen.core.interface) coupling_constant() (ElectricFieldGradient method) CovalentBond (class in pymatgen.core.bonds) CovalentBondNN (class in pymatgen.analysis.local_env) CovalentRadius (class in pymatgen.analysis.molecule_structure_comparator) cp2k_version (Cp2kOutput property) CP2K_VERSION (Cp2kValidationError attribute) Cp2kInput (class in pymatgen.io.cp2k.inputs) Cp2kOutput (class in pymatgen.io.cp2k.outputs) Cp2kValidationError cpuwall_histogram() (AbinitTimer method) Cr (Element attribute) create_openff_mol() (in module pymatgen.io.openff) create_slab_label (SlabEntry property) create_subsys() (DftSet method) CRESTInput (class in pymatgen.io.xtb.inputs) CRESTOutput (class in pymatgen.io.xtb.outputs) Critic2Analysis (class in pymatgen.command_line.critic2_caller) Critic2Caller (class in pymatgen.command_line.critic2_caller) Critic2NN (class in pymatgen.analysis.local_env) critical_temperature (Element attribute) (ElementBase attribute) CriticalPoint (class in pymatgen.command_line.critic2_caller) CriticalPointType (class in pymatgen.command_line.critic2_caller) crosses_origin (Plane property) crystal_keys (Control attribute) CrystalNN (class in pymatgen.analysis.local_env) CrystalNN.NNData (class in pymatgen.analysis.local_env) Cs (Element attribute) cs_core_contribution (Outcar attribute) cs_g0_contribution (Outcar attribute) cshift (DielectricFunctionCalculator attribute) CSM_SKIP_SEPARATION_PLANE_ALGO (CoordinationGeometry attribute) CSMFiniteRatioFunction (class in pymatgen.analysis.chemenv.utils.func_utils) CSMFloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) CSMInfiniteRatioFunction (class in pymatgen.analysis.chemenv.utils.func_utils) Cssr (class in pymatgen.io.cssr) Cu (Element attribute) cubic() (KPathSetyawanCurtarolo method) (Lattice class method) CubicSupercellTransformation (class in pymatgen.transformations.advanced_transformations) CutOffDictNN (class in pymatgen.analysis.local_env) cv() (PhononDos method)

D

D (Element attribute) d (OrbitalType attribute) (Plane property) d2k() (AimsInputGenerator method) d2k_recipcell() (AimsInputGenerator static method) d_block (ElementType attribute) d_hkl() (Lattice method) data (BaderAnalysis attribute) (BaseLammpsGenerator attribute) (Dynmat attribute) (ElementBase property) (PotcarSingle attribute) (Procar attribute) (Unk attribute) (Unk property) (VolumetricData attribute) (WSWQ property) data_keys (Control attribute) DataFile (class in pymatgen.io.cp2k.inputs) dataset (InputVariable property) Davidson (class in pymatgen.io.cp2k.inputs) Db (Element attribute) dcite() (InactiveDueCreditCollector method) debug (WulffShape attribute) debye_integral() (QuasiHarmonicDebyeApprox static method) debye_temp_limit (GruneisenParameter property) debye_temp_phonopy() (GruneisenParameter method) debye_temperature() (ElasticTensor method) (QuasiHarmonicDebyeApprox method) dedos (MPHSEBSSet attribute) (MPNonSCFSet attribute) deepcopy() (AbstractInput method) (BasicMultiDataset method) DEFAULT_ADDITIONAL_CONDITION (SimpleAbundanceChemenvStrategy attribute) (SimplestChemenvStrategy attribute) DEFAULT_ANGLE_CUTOFF (SimplestChemenvStrategy attribute) DEFAULT_ANIMATED_MOVIE_OPTIONS (MultiStructuresVis attribute) DEFAULT_BVA_DISTANCE_SCALE_FACTOR (LocalGeometryFinder attribute) DEFAULT_CE_ESTIMATOR (MultiWeightsChemenvStrategy attribute) (WeightedNbSetChemenvStrategy attribute) DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF (SimplestChemenvStrategy attribute) DEFAULT_DISTANCE_CUTOFF (SimplestChemenvStrategy attribute) DEFAULT_EFFECTIVE_CSM_ESTIMATOR (DeltaCSMNbSetWeight attribute) (SelfCSMNbSetWeight attribute) DEFAULT_EXTENSIONS (AbstractEnvironmentNode attribute) DEFAULT_MAX_DIST (SimpleAbundanceChemenvStrategy attribute) default_normalized_angle_tolerance (DetailedVoronoiContainer attribute) default_normalized_distance_tolerance (DetailedVoronoiContainer attribute) DEFAULT_PACKAGE_OPTIONS (ChemEnvConfig attribute) DEFAULT_SPG_ANALYZER_OPTIONS (LocalGeometryFinder attribute) DEFAULT_STATISTICS_FIELDS (LightStructureEnvironments attribute) DEFAULT_STRATEGY (LocalGeometryFinder attribute) DEFAULT_SURFACE_DEFINITION (DistanceAngleAreaNbSetWeight attribute) DEFAULT_SYMMETRY_MEASURE_TYPE (AbstractChemenvStrategy attribute) (DeltaCSMNbSetWeight attribute) (SelfCSMNbSetWeight attribute) DEFAULT_TARGET_ENVIRONMENTS (TargetedPenaltiedAbundanceChemenvStrategy attribute) default_voronoi_cutoff (DetailedVoronoiContainer attribute) DEFAULT_WEIGHT_ESTIMATOR (DeltaCSMNbSetWeight attribute) (SelfCSMNbSetWeight attribute) defined_aliases (XcFunc attribute) Deformation (class in pymatgen.analysis.elasticity.strain) deformation (MagneticDeformation attribute) DeformedStructureSet (class in pymatgen.analysis.elasticity.strain) DeformStructureTransformation (class in pymatgen.transformations.standard_transformations) delta_cn_specifics() (DeltaCSMNbSetWeight class method) delta_func() (in module pymatgen.io.vasp.optics) DELTA_MAX_OXIDATION_STATE (LightStructureEnvironments attribute) delta_methfessel_paxton() (in module pymatgen.io.vasp.optics) delta_sigma_iso (ChemicalShielding.HaeberlenNotation attribute) DeltaCSMNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) DeltaCSMRatioFunction (class in pymatgen.analysis.chemenv.utils.func_utils) DeltaDistanceNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) deltae (DielectricFunctionCalculator attribute) DeltaFactor (class in pymatgen.analysis.eos) densities (DOS attribute) (Dos attribute) (IcohpValue attribute) density (IStructure property) density_of_solid (Element attribute) (ElementBase attribute) describe() (OptimadeRester method) description (AdditionalConditionInt attribute) (HistoryNode attribute), [1] (Provider attribute) description() (ConnectedComponent method) det (SquareTensor property) DetailedVoronoiContainer (class in pymatgen.analysis.chemenv.coordination_environments.voronoi) determine_min_cell() (MagOrderingTransformation static method) dev_principal_invariants (Stress property) deviator_stress (Stress property) Dft (class in pymatgen.io.cp2k.inputs) dft_program (Lobsterout attribute) dft_task() (NwTask class method) DftPlusU (class in pymatgen.io.cp2k.inputs) DftSet (class in pymatgen.io.cp2k.sets) Diagonalization (class in pymatgen.io.cp2k.inputs)

diamond_functions() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) DictSet (class in pymatgen.io.vasp.sets) dielectric (Vasprun property) dielectric_tensor (AimsOutCalcChunk property) DielectricFunctionCalculator (class in pymatgen.io.vasp.optics) dieze_tag (GaussianOutput attribute) diff() (Incar method) (Lobsterin method) (MoleculeGraph method) (StructureGraph method) (Tags method) diff_fit() (in module pymatgen.analysis.elasticity.elastic) diff_incar() (in module pymatgen.cli.pmg) differences_wrt() (StructureEnvironments method) DiffractionPattern (class in pymatgen.analysis.diffraction.core) diffuse (BasisInfo attribute), [1] dim (PhaseDiagram attribute) (VolumetricData attribute) dimension (LammpsMinimization property) dipole (AimsOutCalcChunk property) (Slab property) direct_band_gap (AimsOutput property) direct_gap (AimsOutCalcChunk property) directional_elastic_mod() (ElasticTensor method) directional_poisson_ratio() (ElasticTensor method) directory (Sqs attribute) disassemble() (CombinedData method) (LammpsData method) discard() (EntrySet method) DiscretizeOccupanciesTransformation (class in pymatgen.transformations.standard_transformations) disordered_formula() (in module pymatgen.util.string) DisorderOrderedTransformation (class in pymatgen.transformations.advanced_transformations) display_entries() (MaterialsProjectDFTMixingScheme static method) display_help() (MultiStructuresVis method) (StructureVis method) display_info() (MultiStructuresVis method) display_warning() (MultiStructuresVis method) dist (ConnectedSite attribute) distance (Wavefunction attribute) distance() (PeriodicSite method) (Site method) distance_and_image() (PeriodicSite method) distance_and_image_from_frac_coords() (PeriodicSite method) distance_cutoff (SimplestChemenvStrategy property) distance_from_point() (Site method) distance_matrix (IStructure property) (SiteCollection property) distance_plateau() (StructureEnvironments.NeighborsSet method) distance_to_origin (Plane property) distance_to_point() (Plane method) DISTANCE_TOLERANCE (SiteCollection attribute) DistanceAngleAreaNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) DistanceCutoffFloat (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) DistanceNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) DistancePlateauNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) distances (StructureEnvironments.NeighborsSet property) distances() (Plane method) distances_indices_groups() (Plane method) distances_indices_sorted() (Plane method) distfactor_max (CoordinationGeometry property) dists (HeisenbergMapper attribute) divisors() (in module pymatgen.analysis.chemenv.utils.math_utils) djrepo_path (Pseudo property) DLSVolumePredictor (class in pymatgen.analysis.structure_prediction.volume_predictor) Doi() (in module pymatgen.util.due) domain_vertices() (PourbaixPlotter method) domains (ChemicalPotentialDiagram property) DopingTransformation (class in pymatgen.transformations.advanced_transformations) DOS (class in pymatgen.electronic_structure.dos) Dos (class in pymatgen.electronic_structure.dos) DOS (class in pymatgen.io.cp2k.inputs) dos (DosSpin property) dos_has_errors (KpointOptProps attribute) Doscar (class in pymatgen.io.lobster.outputs) DosPlotter (class in pymatgen.electronic_structure.plotter) DosSpin (class in pymatgen.io.pwmat.outputs) dot() (Lattice method) double_cap_hints() (CoordinationGeometry.NeighborsSetsHints method) down (Spin attribute) draw_cg() (in module pymatgen.analysis.chemenv.utils.scripts_utils) draw_graph_to_file() (MoleculeGraph method) (StructureGraph method) draw_network() (in module pymatgen.analysis.chemenv.connectivity.connected_components) drift (Outcar attribute) Ds (Element attribute) dual_cv_simp (WulffShape attribute) DummySpecie (class in pymatgen.core.periodic_table) DummySpecies (class in pymatgen.core.periodic_table) dump() (InactiveDueCreditCollector method) dump_bse_data_in_gw_run() (FiestaInput method) dump_tddft_data_in_gw_run() (FiestaInput method) dx2 (Orbital attribute) dxy (Orbital attribute) dxz (Orbital attribute) Dy (Element attribute) Dynmat (class in pymatgen.io.vasp.outputs) dyz (Orbital attribute) dz2 (Orbital attribute)

E

E (Orbital attribute) (OrbitalDescription attribute) e0 (EOSBase property) e_atoms (Movement property) E_Density_Cube (class in pymatgen.io.cp2k.inputs) E_f (AimsOutCalcChunk property) e_fermi (OutFermi property) (Xmu property) e_surf_list (WulffShape attribute) e_tots (Movement property) ebands_input() (in module pymatgen.io.abinit.inputs) EconNN (class in pymatgen.analysis.local_env) EDensityCube (class in pymatgen.io.cp2k.inputs) edge (XAS attribute) (Xmu property) edge_weight_name (MoleculeGraph property) (StructureGraph property) edge_weight_unit (MoleculeGraph property) (StructureGraph property) edges (AimsCube attribute), [1] edges() (CoordinationGeometry method) Eels (class in pymatgen.io.feff.outputs) efermi (BandStructure attribute) (Cohpcar attribute) (CompleteCohp attribute) (DielectricFunctionCalculator attribute) (DOS attribute) (Dos attribute) (Fatband attribute) (KpointOptProps attribute) (LMTOCopl attribute) (Outcar attribute) (Vasprun attribute) (Wavecar attribute) (WorkFunctionAnalyzer attribute) effective_radius (WulffShape property) efg (Outcar attribute) Eigenval (class in pymatgen.io.vasp.outputs) eigenvals (Fatband attribute) eigenvalue_band_properties (Eigenval property) (Vasprun property) eigenvalues (Eigenval attribute) (GaussianOutput attribute) (KpointOptProps attribute) (Report property) (Vasprun attribute) eigenvectors (GaussianOutput attribute) eigenvectors_from_displacements() (in module pymatgen.phonon.bandstructure) eigs (DielectricFunctionCalculator attribute) eigvec_to_eigdispl() (in module pymatgen.io.phonopy) einsum_sequence() (Tensor method) el_refs (ChemicalPotentialDiagram property) (PatchedPhaseDiagram attribute) (PhaseDiagram attribute) elastic_centered_graph() (ConnectedComponent method) elastic_energy (SubstrateMatch attribute) elastic_tensor (Outcar attribute) ElasticTensor (class in pymatgen.analysis.elasticity.elastic) ElasticTensorExpansion (class in pymatgen.analysis.elasticity.elastic) elec_neg (MolecularOrbitals attribute) electrical_resistivity (Element attribute) (ElementBase attribute) ElectricFieldGradient (class in pymatgen.analysis.nmr) electron_affinity (ElementBase property) electron_configuration (PotcarSingle property) electron_scattering_factors() (TEMCalculator method) electronic_steps (Oszicar attribute) electronic_structure (Element attribute) (ElementBase attribute) (ElementBase property) (Species property) electronic_temperature (AimsOutCalcChunk property) (AimsOutHeaderChunk property) electrons (BasisInfo attribute), [1] Electrons (class in pymatgen.io.abinit.abiobjects) electrons (GaussianOutput attribute) (PotentialInfo attribute), [1] ElectronsAlgorithm (class in pymatgen.io.abinit.abiobjects) electrostatic_potential (Outcar attribute) element (AtomicMetadata attribute), [1] Element (class in pymatgen.core.periodic_table) element (PotcarSingle property) (Pseudo property) (Species property) element_composition (Composition property) ElementBase (class in pymatgen.core.periodic_table) ElementComparator (class in pymatgen.analysis.structure_matcher) elements (BalancedReaction property) (Composition property) (Entry property) (Lobsterout attribute) (MolecularOrbitals attribute) (PatchedPhaseDiagram attribute) (PhaseDiagram attribute) (PourbaixEntry property) (SiteCollection property) ElementType (class in pymatgen.core.periodic_table) elf_type (AimsCube attribute), [1] Elfcar (class in pymatgen.io.vasp.outputs) ellipticity (CriticalPoint property) email (Author attribute) encut (Wavecar attribute) END_TAG (AbinitTimerParser attribute) end_temp (MITMDSet attribute) (MPMDSet attribute) (MVLNPTMDSet attribute) endpoints_minima() (EnergyTrend method) energies (AdfOutput attribute) (Cohpcar attribute) (CompleteCohp attribute) (DOS attribute) (Dos attribute) (Doscar attribute) (Doscar property) (Eels property) (GaussianOutput attribute) (IcohpValue attribute) (LMTOCopl attribute) (Xmu property) energies_are_cartesian (IcohpValue attribute) energy (AimsOutCalcChunk property) (AirssProvider property) (AirssTITL attribute) (ComputedEntry property) (Entry property) (GrandPotPDEntry property)

Energy (in module pymatgen.core.units) energy (PDEntry attribute) (PDEntry property) (PourbaixEntry property) energy_at_conditions() (PourbaixEntry method) energy_density() (ElasticTensorExpansion method) (NthOrderElasticTensor method) energy_per_atom (Entry property) (PourbaixEntry property) EnergyAdjustment (class in pymatgen.entries.computed_entries) EnergyModel (class in pymatgen.analysis.energy_models) EnergyTrend (class in pymatgen.analysis.ferroelectricity.polarization) ensemble_center() (AdsorbateSiteFinder class method) entries_charge (ConversionVoltagePair attribute), [1] entries_discharge (ConversionVoltagePair attribute), [1] entropy() (PhononDos method) entropy_ho (QuasiRRHO attribute) entropy_quasiRRHO (QuasiRRHO attribute) entry (AirssProvider property) Entry (class in pymatgen.entries) entry_charge (InsertionVoltagePair attribute) entry_dict (ChemicalPotentialDiagram property) entry_dict_from_list() (in module pymatgen.analysis.surface_analysis) entry_discharge (InsertionVoltagePair attribute) entry_from_file() (ResIO class method) entry_from_str() (ResIO class method) entry_to_file() (ResIO class method) entry_to_str() (ResIO class method) EntrySet (class in pymatgen.entries.entry_tools) enum_possible_plane_cubic() (GrainBoundaryGenerator static method) enum_sigma_cubic() (GrainBoundaryGenerator static method) enum_sigma_hex() (GrainBoundaryGenerator static method) enum_sigma_ort() (GrainBoundaryGenerator static method) enum_sigma_rho() (GrainBoundaryGenerator static method) enum_sigma_tet() (GrainBoundaryGenerator static method) enumerate_sqs_structures() (IcetSQS method) EnumerateStructureTransformation (class in pymatgen.transformations.advanced_transformations) EnumError EnumlibAdaptor() (in module pymatgen.command_line.enumlib_caller) environment_subgraph() (StructureConnectivity method) EnvironmentNode (class in pymatgen.analysis.chemenv.connectivity.environment_nodes) environments_identified() (LightStructureEnvironments method) EOS (class in pymatgen.analysis.eos) EOSBase (class in pymatgen.analysis.eos) EOSError epsilon_imag() (in module pymatgen.io.vasp.optics) epsilon_ionic (Vasprun property) epsilon_static (Vasprun property) epsilon_static_wolfe (Vasprun property) equiv_labels (HighSymmKpath property) equivalent_indices (SymmetrizedStructure attribute) equivalent_site_index_and_transform() (AbstractChemenvStrategy method) EquivalentSiteSearchError Er (Element attribute) erase_info() (MultiStructuresVis method) erase_warning() (MultiStructuresVis method) Error (AbinitTimerParser attribute) error (AdfOutput attribute) Error (BasicAbinitInput attribute) (BasicMultiDataset attribute) (NetcdfReader attribute) (PseudoParser attribute) errors (GaussianOutput attribute) Es (Element attribute) esp_task() (NwTask class method) estimate_band_connection() (in module pymatgen.phonon.bandstructure) estimate_exchange() (HeisenbergMapper method) estimate_nbands() (VaspInputSet method) eta (ChemicalShielding.HaeberlenNotation attribute) (EwaldSummation property) eta_from_seebeck() (in module pymatgen.electronic_structure.boltztrap) EtsfReader (class in pymatgen.io.abinit.netcdf) Eu (Element attribute) EV_TO_KJ_PER_MOL (InterfacialReactivity attribute) evaluate() (AbstractRatioFunction method) evaluate_wavefunc() (Wavecar method) everything_equal() (AbstractEnvironmentNode method) (EnvironmentNode method) ewald_splitting (MadelungEnergies attribute) (SitePotential attribute) EwaldElectrostaticModel (class in pymatgen.analysis.energy_models) EwaldMinimizer (class in pymatgen.analysis.ewald) EwaldSummation (class in pymatgen.analysis.ewald) ex_mat (HeisenbergMapper attribute) ex_params (HeisenbergMapper attribute) (VampireCaller attribute) ExcHamiltonian (class in pymatgen.io.abinit.abiobjects) ExcitationSpectrum (class in pymatgen.analysis.excitation) ExcitingInput (class in pymatgen.io.exciting.inputs) exp_compounds (CorrectionCalculator attribute) ExpEntry (class in pymatgen.entries.exp_entries) explain (CompositionEnergyAdjustment property) (ConstantEnergyAdjustment property) (EnergyAdjustment property) (TemperatureEnergyAdjustment property) explain() (Compatibility static method) (CorrectionsList method) explicit() (CNBiasNbSetWeight class method) explicit_path() (KSampling class method) ExplicitPermutationsAlgorithm (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) exponents (GaussianTypeOrbitalBasisSet attribute), [1] extend() (BasicMultiDataset method) (KeywordList method) (SectionList method) (Trajectory method) extend_structure_molecules (CovalentBondNN property) (Critic2NN property) (CutOffDictNN property) (EconNN property) (JmolNN property) (MinimumDistanceNN property) (MinimumOKeeffeNN property) (NearNeighbors property) (OpenBabelNN property) extend_transformations() (StandardTransmuter method) (TransformedStructure method) extract_cluster() (SiteCollection method) extremum_icohpvalue() (IcohpCollection method)

F

F (Element attribute) f (OrbitalType attribute) f0 (Orbital attribute) f0() (in module pymatgen.electronic_structure.dos) f1 (Orbital attribute) f2 (Orbital attribute) f3 (Orbital attribute) f_1 (Orbital attribute) f_2 (Orbital attribute) f_3 (Orbital attribute) f_block (ElementType attribute) faces() (CoordinationGeometry method) facet_color_dict (SurfaceEnergyPlotter attribute) facets (PhaseDiagram attribute) (WulffShape attribute) factor (FreqUnits attribute) fake() (AbinitTimerSection class method) farid (PPModelModes attribute) fast_norm() (in module pymatgen.analysis.interfaces.zsl) Fatband (class in pymatgen.io.lobster.outputs) fcc() (KPathSetyawanCurtarolo method) Fe (Element attribute) FEFFDictSet (class in pymatgen.io.feff.sets) FeffParseError fermi_energy (AimsOutput property) FermiDos (class in pymatgen.electronic_structure.dos) fft_mesh() (Wavecar method) fhi_header() (NcAbinitHeader static method) FIELDS (AbinitTimerSection attribute) FiestaInput (class in pymatgen.io.fiesta) FiestaOutput (class in pymatgen.io.fiesta) FiestaRun (class in pymatgen.io.fiesta) filename (AimsCube attribute), [1] (AtomicMetadata attribute), [1] (Eigenval attribute) (Outcar attribute) filenames (AbinitTimerParser property) filepath (Pseudo property) files_to_transfer (VaspInputSet attribute) film (Interface property) film_indices (Interface property) film_layers (Interface property) film_miller (SubstrateMatch attribute) film_sites (Interface property) film_sl_vectors (ZSLMatch attribute) film_termination (Interface property) film_transformation (ZSLMatch attribute) film_vectors (ZSLMatch attribute) filter_fragment_entries() (BondDissociationEnergies method) FiM (Ordering attribute) final_energy (AdfOutput attribute) (AimsOutput property) (GaussianOutput property) (Oszicar property) (Outcar attribute) (PWOutput property) (Vasprun property) final_energy_contribs (Outcar attribute) final_energy_wo_entrp (Outcar attribute) final_fr_energy (Outcar attribute) final_structure (AdfOutput attribute) (AimsOutput property) (GaussianOutput property) find_adsorption_sites() (AdsorbateSiteFinder method) find_all_mappings() (Lattice method) find_clusters() (in module pymatgen.analysis.dimensionality) find_codopant() (in module pymatgen.transformations.advanced_transformations) find_connected_atoms() (in module pymatgen.analysis.dimensionality) find_eq_stress() (in module pymatgen.analysis.elasticity.elastic) find_equivalent_sites() (SymmetrizedStructure method) find_in_coord_list() (in module pymatgen.util.coord) find_in_coord_list_pbc() (in module pymatgen.util.coord) find_mapping() (Lattice method) find_neighbors() (in module pymatgen.core.lattice) find_points_in_spheres() (in module pymatgen.optimization.neighbors) find_primitive() (SpacegroupAnalyzer method) find_rings() (MoleculeGraph method) find_rotation() (in module pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder) find_scaling_factor() (in module pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder) find_sections() (QCInput static method) find_stable_entry() (PourbaixDiagram method) find_surface_sites_by_height() (AdsorbateSiteFinder method) fine_structure (Eels property) fit() (BruteForceOrderMatcher method) (DeltaFactor method) (EOS method) (EOSBase method) (GeneticOrderMatcher method) (HungarianOrderMatcher method) (KabschMatcher method) (MoleculeMatcher method) (NumericalEOS method) (PolynomialEOS method) (StructureMatcher method) fit_anonymous() (StructureMatcher method) fit_error() (Plane method) fit_least_square_distance_error() (Plane method) fit_maximum_distance_error() (Plane method) fit_to_structure() (Tensor method) (TensorCollection method) fix_pbc() (in module pymatgen.core.interface) Fl (Element attribute) flags_keys (Control attribute) flatten() (in module pymatgen.io.abinit.variable) FLOAT_KEYWORDS (Lobsterin attribute) FloatWithUnit (class in pymatgen.core.units) Fm (Element attribute) FM (Ordering attribute) fold_point() (in module pymatgen.electronic_structure.plotter) force_constants (Vasprun attribute) force_field (LammpsMinimization property) force_fieldct (ForceField attribute) force_gamma (MPAbsorptionSet attribute) (MVLGWSet attribute) (VaspInputSet attribute) ForceConstantMatrix (class in pymatgen.analysis.piezo_sensitivity) ForceEval (class in pymatgen.io.cp2k.inputs) ForceField (class in pymatgen.io.lammps.data) forces (AimsOutCalcChunk property) (AimsOutput property) (EwaldSummation property) ForceSet (class in pymatgen.io.qchem.sets) format (AimsCube attribute), [1] (PseudoParser.ppdesc attribute) format_formula() (in module pymatgen.util.plotting) format_list() (InputVariable method) format_list2d() (InputVariable static method) format_scalar() (InputVariable static method) formation_energy_tol (PhaseDiagram attribute) formula (Composition property) (Entry property) (Header property) (Ion property) (SiteCollection property) formula_double_format() (in module pymatgen.util.string) fortran_compiler (AimsOutHeaderChunk property) fortran_compiler_flags (AimsOutHeaderChunk property) fp_to_dict() (CompleteDos static method) Fr (Element attribute) frac_charge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) frac_coords (IStructure property) (Kpoint property) (PeriodicSite property) frac_discharge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) fractional_composition (Composition property) fractions() (CSMFiniteRatioFunction method) (CSMInfiniteRatioFunction method) fragment_and_process() (BondDissociationEnergies method) Fragmenter (class in pymatgen.analysis.fragmenter) framework (AbstractElectrode property) (AbstractVoltagePair property) framework_formula (AbstractElectrode attribute), [1] (AbstractVoltagePair attribute), [1] FrameworkComparator (class in pymatgen.analysis.structure_matcher) free_energy (AimsOutCalcChunk property) free_energy_ho (QuasiRRHO attribute) free_energy_quasiRRHO (QuasiRRHO attribute) freq_type (AdfOutput attribute) freq_units() (in module pymatgen.phonon.plotter) FreqSet (class in pymatgen.io.qchem.sets) frequencies (AdfOutput attribute) (GaussianOutput attribute) FreqUnits (class in pymatgen.phonon.plotter) from_2d_to_3d() (in module pymatgen.analysis.interfaces.coherent_interfaces) from_2points_and_origin() (Plane class method) from_3points() (Plane class method) from_abinit_ixc() (XcFunc class method) from_ase_atoms() (SiteCollection method) from_axis_angle_and_translation() (SymmOp static method) from_binary() (Waveder class method) from_bonding() (Topology class method) from_boundary_distance() (SupercellTransformation class method) from_bson_voronoi_list2() (in module pymatgen.analysis.chemenv.coordination_environments.voronoi) from_bulk_and_miller() (AdsorbateSiteFinder class method) from_cg() (AbstractGeometry class method) from_chgcar() (Critic2Caller class method) from_cif_file() (Header class method) from_cif_P1() (ThermalDisplacementMatrices static method) from_cif_str() (TransformedStructure class method) from_coefficients() (Plane class method) from_composition_and_entries() (ConversionElectrode class method) from_composition_and_pd() (ConversionElectrode class method) from_computed_structure_entry() (SlabEntry class method) from_csv() (EntrySet class method) from_cube() (VolumetricData class method) from_deformation() (Strain class method) from_description() (CNBiasNbSetWeight class method) from_dict() (AbstractChemenvStrategy class method) (AbstractComparator class method) (AbstractMolAtomMapper class method) (AbstractRatioFunction class method) (AdditionalConditionInt class method) (AdfKey class method) (AdfTask class method) (AimsControlIn class method) (AimsCube class method) (AimsGeometryIn class method) (AimsOutput class method) (AngleCutoffFloat class method) (AngleNbSetWeight class method) (AnglePlateauNbSetWeight class method) (AtomConfig class method) (Author class method) (BalancedReaction class method) (BandStructure class method) (BasicAbinitInput class method) (BoltztrapAnalyzer class method) (ChemicalEnvironments class method) (CNBiasNbSetWeight class method) (Cohp class method) (CompleteCohp class method) (CompleteDos class method) (CompletePhononDos class method) (Composition class method) (CompoundPhaseDiagram class method) (ComputedEntry class method) (ComputedReaction class method) (ComputedStructureEntry class method) (ConnectedComponent class method) (ContainsSpecieFilter class method) (Control class method) (CoordinationGeometry class method) (CoordinationGeometry.NeighborsSetsHints class method) (CSMFloat class method) (DeltaCSMNbSetWeight class method) (DeltaDistanceNbSetWeight class method) (DetailedVoronoiContainer class method) (DistanceAngleAreaNbSetWeight class method) (DistanceCutoffFloat class method) (DistanceNbSetWeight class method) (DistancePlateauNbSetWeight class method) (Dos class method) (DummySpecies class method) (Electrons class method) (ElectronsAlgorithm class method) (ElementBase static method) (EnergyModel class method) (EwaldSummation class method) (ExpEntry class method) (ExplicitPermutationsAlgorithm class method) (FermiDos class method) (FiestaInput class method) (FiestaRun class method) (ForceField class method) (GaussianInput class method) (GaussianToComputedEntryDrone class method) (GibbsComputedStructureEntry class method) (GrainBoundary class method) (GrandPotentialPhaseDiagram class method) (GrandPotPDEntry class method) (GruneisenPhononBandStructure class method) (GruneisenPhononBandStructureSymmLine class method) (HeisenbergModel class method) (Hint class method) (HistoryNode class method) (IMolecule class method) (Incar class method) (InchiMolAtomMapper class method) (Interface class method) (Ion class method) (IonEntry class method) (IRDielectricTensor class method) (IsomorphismMolAtomMapper class method) (IStructure class method) (Keyword class method) (Kpoint class method) (Kpoints class method) (KSampling class method) (LammpsDump class method) (Lattice class method) (LibxcFunc class method) (LightStructureEnvironments class method) (LightStructureEnvironments.NeighborsSet class method) (LMTOCtrl class method) (LobsterBandStructureSymmLine class method) (LobsterCompleteDos class method) (Lobsterin class method) (MagSymmOp class method) (MoleculeGraph class method) (MoleculeMatcher class method) (MoleculeStructureComparator class method) (MSONAtoms class method) (MultiEntry class method) (MultiWeightsChemenvStrategy class method) (Neighbor class method) (NormalizedAngleDistanceNbSetWeight class method) (Nwchem2Fiesta class method) (NwInput class method) (NwTask class method) (PatchedPhaseDiagram class method) (PDEntry class method) (PeriodicNeighbor class method) (PeriodicSite class method) (PhaseDiagram class method) (PhononBandStructure class method) (PhononBandStructureSymmLine class method) (PhononDos class method) (Poscar class method) (Potcar class method) (PourbaixDiagram class method) (PourbaixEntry class method) (PPModel class method) (Pseudo class method) (PseudoTable class method) (PWInput class method) (Reaction class method) (RelaxationMethod class method) (SelfCSMNbSetWeight class method) (SeparationPlane class method) (SimpleAbundanceChemenvStrategy class method) (SimpleGraphCycle class method) (SimplestChemenvStrategy class method) (SimpleVaspToComputedEntryDrone class method) (Site class method) (Slab class method) (SlabEntry class method) (Smearing class method) (SpecieProximityFilter class method) (Species class method) (SpinMode class method) (StructureConnectivity class method) (StructureEnvironments class method) (StructureEnvironments.NeighborsSet class method) (StructureGraph class method) (StructureMatcher class method) (StructureNL class method) (Substitutor class method) (SymmetrizedStructure class method) (SymmOp class method) (Tags class method) (TargetedPenaltiedAbundanceChemenvStrategy class method) (Tensor class method) (TensorCollection class method) (ThermoData class method) (TransformedPDEntry class method) (TransformedStructure class method) (VaspInput class method) (VaspToComputedEntryDrone class method) (WeightedNbSetChemenvStrategy class method) (XcFunc class method)

from_dict_legacy() (InsertionElectrode class method) from_diff_fit() (ElasticTensorExpansion class method) (NthOrderElasticTensor class method) from_dir() (NEBAnalysis class method) (PseudoTable class method) from_directory() (DielectricFunctionCalculator class method) (FEFFDictSet class method) (InputSet class method) (LammpsInputSet class method) (PackmolSet class method) (VaspInput class method) (VaspInputSet static method) from_dos() (XPS class method) from_edges() (MoleculeGraph class method) (SimpleGraphCycle class method) (StructureGraph class method) from_el() (BrokenSymmetry class method) from_empty_graph() (MoleculeGraph class method) (StructureGraph class method) from_entries() (GibbsComputedStructureEntry class method) (InsertionElectrode class method) (InsertionVoltagePair class method) from_ff_and_topologies() (CombinedData class method) (LammpsData class method) from_file() (AimsGeometryIn class method) (AirssProvider class method) (AtomConfig class method) (BabelMolAdaptor class method) (Chgcar class method) (CifFile class method) (CompleteCohp class method) (Control class method) (Cp2kInput class method) (Cssr class method) (DataFile class method) (Eels class method) (Elfcar class method) (ExcitingInput class method) (FiestaInput class method) (ForceField class method) (GaussianInput class method) (Header class method) (IMolecule class method) (Incar class method) (InputFile class method) (IStructure class method) (Kpoints class method) (LammpsData class method) (LammpsInputFile class method) (LDos class method) (LMTOCtrl class method) (Lobsterin class method) (Locpot class method) (NwInput class method) (Poscar class method) (Potcar class method) (PotcarSingle class method) (Pseudo class method) (PWInput class method) (QCInput class method) (ResProvider class method) (SiteCollection class method) (Tags class method) (Trajectory class method) (Unk class method) (WSWQ class method) (Xmu class method) (Xr class method) (XYZ class method) (ZeoCssr class method) (ZeoVoronoiXYZ class method) from_filenames() (CifTransmuter class method) (PoscarTransmuter class method) from_files() (BoltztrapAnalyzer class method) (CombinedData class method) (WorkFunctionAnalyzer class method) from_formatted() (Waveder class method) from_formula() (Ion class method) from_gaussian_output() (QuasiRRHO class method) from_global_moment_and_saxis() (Magmom class method) from_graph() (ConnectedComponent class method) from_hdf5() (VolumetricData class method) from_independent_strains() (ElasticTensor class method) from_index_amount() (Deformation class method) (Strain class method) from_inputs() (BasicMultiDataset class method) from_kpoints() (BandStructure class method) (Kpoints class method) from_lammpsdata() (CombinedData class method) from_lines() (Cp2kInput class method) from_Lobster() (LobsterLightStructureEnvironments class method) from_local_env_strategy() (MoleculeGraph class method) (StructureGraph class method) from_magnetic_spacegroup() (IStructure class method) from_maryland_notation() (ChemicalShielding class method) from_molecule() (NwTask class method) from_molecule_graph() (BabelMolAdaptor class method) from_molecules() (Trajectory class method) from_moment_relative_to_crystal_axes() (Magmom class method) from_multi_jobs_file() (QCInput class method) from_name() (ElementBase static method) (XcFunc class method) from_npoints() (Plane class method) from_npoints_least_square_distance() (Plane class method) from_npoints_maximum_distance() (Plane class method) from_object() (ShiftMode class method) from_old_dict() (BandStructure class method) (LobsterBandStructureSymmLine class method) from_origin_axis_angle() (SymmOp static method) from_origin_shift() (JonesFaithfulTransformation class method) from_outcars() (NEBAnalysis class method) from_outcars_and_structures() (Polarization class method) from_outfile() (AimsOutput class method) from_parameters() (Lattice class method) from_path() (BaderAnalysis class method) (Critic2Caller class method) from_pd() (GibbsComputedStructureEntry class method) from_poscar_str() (TransformedStructure class method) from_preset() (CutOffDictNN class method) from_prev_calc() (MVLGWSet class method) (VaspInputSet class method) from_prototype() (Structure class method) from_pseudoinverse() (ElasticTensor class method) from_qc_output() (QuasiRRHO class method) from_rotation_and_translation() (SymmOp class method) from_rotation_and_translation_and_time_reversal() (MagSymmOp static method) from_row_and_group() (ElementBase static method) from_scaling_factors() (SupercellTransformation class method) from_section() (GthPotential class method) from_sites() (IMolecule class method) (IStructure class method) from_slabs() (Interface class method) from_snl() (TransformedStructure class method) from_spacegroup() (IStructure class method) from_steps() (ConversionVoltagePair class method) from_str() (AdfKey class method) (AimsGeometryIn class method) (AimsOutput class method) (AirssProvider class method) (AtomConfig class method) (BabelMolAdaptor class method) (BalancedReaction class method) (BasisFile class method) (BasisInfo class method) (CifBlock class method) (CifFile class method) (CifParser class method) (Cp2kInput class method) (Cssr class method) (DataFile class method) (DummySpecies class method) (ExcitingInput class method) (FiestaInput class method) (FloatWithUnit class method) (GaussianInput class method) (GaussianTypeOrbitalBasisSet class method) (GthPotential class method) (Header class method) (IMolecule class method) (Incar class method) (InputFile class method) (IStructure class method) (Keyword class method) (Kpoints class method) (KpointsSupportedModes class method) (LammpsDump class method) (LammpsInputFile class method) (LMTOCtrl class method) (NwInput class method) (Poscar class method) (PotentialFile class method) (PotentialInfo class method) (PWInput class method) (QCInput class method) (ResProvider class method) (SiteCollection class method) (Species class method) (Xr class method) (XSF class method) (XYZ class method) (ZeoCssr class method) (ZeoVoronoiXYZ class method) from_structure() (AimsGeometryIn class method) (CombinedData class method) (Control class method) (GenKpt class method) (HighSymmetryPoint class method) (LammpsData class method) from_structure_environments() (LightStructureEnvironments class method) from_structure_with_site_properties_Ucif() (ThermalDisplacementMatrices class method) from_structures() (StandardTransmuter class method) (StructureNL class method) (Trajectory class method) from_symbol_and_functional() (PotcarSingle class method) from_symmop() (MagSymmOp class method) from_transformation_str() (JonesFaithfulTransformation class method) from_type_name() (XcFunc class method) from_Ucif() (ThermalDisplacementMatrices class method) from_values_indices() (Tensor class method) from_vasp_objects() (DielectricFunctionCalculator class method) from_vasp_voigt() (PiezoTensor class method) from_voigt() (Tensor class method) (TensorCollection class method) from_weight_dict() (Composition class method) from_xyz_str() (SymmOp class method) from_xyzt_str() (MagSymmOp class method) from_Z() (ElementBase static method) from_zsl() (SubstrateMatch class method) full_electronic_structure (ElementBase property) (Species property) fully_charged_entry (InsertionElectrode property) fully_discharged_entry (InsertionElectrode property) func() (EOSBase method) function_comparison() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) functional (GaussianOutput attribute) (PotcarSingle property) FUNCTIONAL_CHOICES (Potcar attribute) functional_class (PotcarSingle property) functional_dir (PotcarSingle attribute) functional_tags (PotcarSingle attribute) FunctionalGroupExtractor (class in pymatgen.analysis.functional_groups)

G

g_reuss (ElasticTensor property) g_voigt (ElasticTensor property) g_vrh (ElasticTensor property) Ga (Element attribute) Gamma (KpointsSupportedModes attribute) gamma (Lattice property) (ResCELL attribute) gamma_automatic() (Kpoints class method) gamma_centered() (KSampling class method) gamma_only() (KSampling class method) GammaCentered (ShiftMode attribute) gap (AimsOutCalcChunk property) (Interface property) GasCorrection (class in pymatgen.entries.compatibility) GaussianInput (class in pymatgen.io.gaussian) GaussianOutput (class in pymatgen.io.gaussian) GaussianToComputedEntryDrone (class in pymatgen.apps.borg.hive) GaussianTypeOrbitalBasisSet (class in pymatgen.io.cp2k.inputs) gb_from_parameters() (GrainBoundaryGenerator method) Gd (Element attribute) Ge (Element attribute) gen3d_conformer() (BabelMolAdaptor method) gen_potcar() (in module pymatgen.cli.pmg_potcar) gen_sl_transform_matrices() (in module pymatgen.analysis.interfaces.zsl) generate_adsorption_structures() (AdsorbateSiteFinder method) generate_all_slabs() (in module pymatgen.core.surface) generate_entry_label() (in module pymatgen.analysis.pourbaix_diagram) generate_full_symmops() (in module pymatgen.symmetry.analyzer) generate_points() (TEMCalculator static method) generate_potcar() (in module pymatgen.cli.pmg_potcar) generate_pseudo() (in module pymatgen.analysis.elasticity.elastic) generate_sl_transformation_sets() (ZSLGenerator method) generate_substitution_structures() (AdsorbateSiteFinder method) generate_surface_vectors() (SubstrateAnalyzer method) generators (PointGroup attribute) (SpaceGroup attribute) GeneticOrderMatcher (class in pymatgen.analysis.molecule_matcher) GenKpt (class in pymatgen.io.pwmat.inputs) geom_opt_template() (QCInput static method) geometrically_equidistant() (CNBiasNbSetWeight class method) geometry_in (AimsInputSet property) get() (Section method) (SectionList method) get_00t_magmom_with_xyz_saxis() (Magmom method) get_13_bonds() (MoleculeStructureComparator static method) get_2d_orthonormal_vector() (in module pymatgen.analysis.chempot_diagram) get_2d_transform() (in module pymatgen.analysis.interfaces.coherent_interfaces) get_absorbing_atom_symbol_index() (in module pymatgen.io.feff.inputs) get_adjusted_fermi_level() (in module pymatgen.io.vasp.outputs) get_adjustments() (Compatibility method) (CorrectionsList method) (MaterialsProjectDFTMixingScheme method) get_aims_control_parameter_str() (AimsControlIn method) get_aims_out_chunks() (in module pymatgen.io.aims.parsers) get_airss_version() (AirssProvider method) get_all_anonymous_mappings() (StructureMatcher method) get_all_chempots() (PatchedPhaseDiagram method) (PhaseDiagram method) get_all_distances() (Lattice method) get_all_elementary_cycles() (in module pymatgen.analysis.chemenv.utils.graph_utils) get_all_entries() (InsertionElectrode method) get_all_functional_groups() (FunctionalGroupExtractor method) get_all_neighbors() (IStructure method) get_all_neighbors_old() (IStructure method) get_all_neighbors_py() (IStructure method) get_all_nn_info() (IsayevNN method) (NearNeighbors method) (VoronoiNN method) get_all_possible_basis_combinations() (in module pymatgen.io.lobster.inputs) get_all_possible_basis_functions() (Lobsterin static method) get_all_simple_paths_edges() (in module pymatgen.analysis.chemenv.utils.graph_utils) get_all_voronoi_polyhedra() (VoronoiNN method) get_allowed_species() (Substitutor method) get_alpha() (Elfcar method) get_analysis() (JahnTellerAnalyzer method) get_analysis_and_structure() (JahnTellerAnalyzer method) get_angle() (in module pymatgen.util.coord) (SiteCollection method) get_anion_types() (LobsterNeighbors method) get_args() (LammpsInputFile method) get_asum_FCM() (ForceConstantMatrix method) get_atom_energies() (ACstrExtractor method) get_atom_forces() (ACstrExtractor method) get_atom_map() (in module pymatgen.io.feff.inputs) (in module pymatgen.io.openff) get_atomic_fraction() (Composition method) get_atoms() (AseAtomsAdaptor static method) (JarvisAtomsAdaptor static method) get_average_along_axis() (VolumetricData method) get_average_eff_mass() (BoltztrapAnalyzer method) get_average_voltage() (AbstractElectrode method) get_avg_mom_inertia() (in module pymatgen.analysis.quasirrho) get_ax3d_fig() (in module pymatgen.util.plotting) get_ax_fig() (in module pymatgen.util.plotting) get_axarray_fig_plt() (in module pymatgen.util.plotting) get_axis_grid() (VolumetricData method) get_band_center() (CompleteDos method) get_band_filling() (CompleteDos method) get_band_gap() (BandStructure method) get_band_kurtosis() (CompleteDos method) get_band_skewness() (CompleteDos method) get_band_structure() (Vasprun method) get_band_structure_from_vasp_multiple_branches() (in module pymatgen.io.vasp.outputs) get_band_width() (CompleteDos method) get_bandstructure() (Fatband method) get_basic_functional_groups() (FunctionalGroupExtractor method) get_basis() (Lobsterin static method) get_basis_and_potential() (DftSet static method) get_BEC_operations() (BornEffectiveCharge method) get_best_electronegativity_anonymous_mapping() (StructureMatcher method) get_bibtex_string() (CifParser method) get_bond_length() (in module pymatgen.core.bonds) get_bond_order() (ChargemolAnalysis method) (CovalentBond method) (in module pymatgen.core.bonds) get_bonded_structure() (CovalentBondNN method) (Critic2NN method) (NearNeighbors method) (OpenBabelNN method) get_box_shift() (LammpsBox method) get_boxed_structure() (IMolecule method) get_branch() (BandStructureSymmLine method) (PhononBandStructureSymmLine method) get_brillouin_zone() (Lattice method) get_capacity_grav() (AbstractElectrode method) get_capacity_vol() (AbstractElectrode method) get_carrier_concentration() (BoltztrapAnalyzer method) get_cart_coords() (GaussianInput method) get_cartesian_coords() (Lattice method) get_castep_version() (AirssProvider method) get_cbm() (BandStructure method) get_cbm_vbm() (DOS method) (Dos method) get_celldm() (PWOutput method) get_center_of_arc() (in module pymatgen.analysis.chemenv.utils.math_utils) get_centered_molecule() (IMolecule method) get_central_site() (CoordinationGeometry method) get_centroid_2d() (in module pymatgen.analysis.chempot_diagram) get_charge() (BaderAnalysis method) (ChargemolAnalysis method) get_charge_decorated_structure() (BaderAnalysis method) get_charge_transfer() (BaderAnalysis method) (ChargemolAnalysis method) get_chempot_correction() (InterfacialReactivity class method) get_chempot_range_map() (PatchedPhaseDiagram method) (PhaseDiagram method) get_chempot_range_map_plot() (PDPlotter method) get_chempot_range_stability_phase() (PatchedPhaseDiagram method) (PhaseDiagram method) get_chgint_plot() (in module pymatgen.cli.pmg_plot) get_chunks() (in module pymatgen.ext.matproj_legacy) get_cn() (CrystalNN method) (NearNeighbors method) get_cn_dict() (CrystalNN method) (NearNeighbors method) get_cod_ids() (COD method) get_coeff() (BalancedReaction method) get_cohp() (Cohp method) get_cohp_by_label() (CompleteCohp method) get_cohp_dict() (CohpPlotter method) get_complete_dos() (BoltztrapAnalyzer method) get_complete_ph_dos() (in module pymatgen.io.phonopy) get_complexity_factor() (BoltztrapAnalyzer method) get_compliance_expansion() (ElasticTensorExpansion method) get_composition_chempots() (PatchedPhaseDiagram method) (PhaseDiagram method) get_compound_pd() (ReactionDiagram method) get_computed_entry() (Vasprun method) get_conductivity() (BoltztrapAnalyzer method) get_connected_components() (StructureConnectivity method) get_connected_sites() (MoleculeGraph method) (StructureGraph method) get_connections() (VoronoiConnectivity method) get_consistent_set_and_saxis() (Magmom static method) get_content() (AimsControlIn method) get_continuous_path() (HighSymmKpath static method) get_contour_pd_plot() (PDPlotter method) get_conventional_standard_structure() (SpacegroupAnalyzer method) get_conventional_to_primitive_transformation_matrix() (SpacegroupAnalyzer method) get_conversion_factor() (Unit method) get_coordination_environments() (StructureEnvironments method) get_coordination_number() (CoordinationGeometry method) get_coordination_of_site() (MoleculeGraph method) (StructureGraph method) get_coordination_symmetry_measures() (LocalGeometryFinder method) get_coordination_symmetry_measures_optim() (LocalGeometryFinder method) get_coords() (ACExtractor method) (ACExtractorBase method) (ACstrExtractor method) get_correction() (Correction method) (PotcarCorrection method) get_corrections_dict() (CorrectionsList method) get_cost_per_kg() (CostAnalyzer method) get_cost_per_mol() (CostAnalyzer method) get_covalent_bonds() (IMolecule method) get_critical_compositions() (PatchedPhaseDiagram method) (PhaseDiagram method) get_critical_original_kink_ratio() (InterfacialReactivity method) get_critical_point_for_site() (Critic2Analysis method) get_crystal_field_spin() (Species method) get_crystal_system() (SpacegroupAnalyzer method) get_csm() (StructureEnvironments method) get_csm_and_maps() (StructureEnvironments method) get_csms() (StructureEnvironments method) get_cut_grid_gmax_fsbc() (AirssProvider method) get_cutoff_from_basis() (DftSet static method) get_d() (in module pymatgen.core.surface) get_data() (BorgQueen method) get_dataframe() (AbinitTimer method) (InterfacialReactivity method) get_decomp_and_e_above_hull() (PatchedPhaseDiagram method) (PhaseDiagram method) get_decomp_and_hull_energy_per_atom() (PhaseDiagram method) get_decomp_and_phase_separation_energy() (PhaseDiagram method) get_decomposition() (PatchedPhaseDiagram method) (PhaseDiagram method) get_decomposition_energy() (PourbaixDiagram method) get_decorated_structure() (BaderAnalysis method) get_default_basis_set() (AdfTask static method) get_default_geo() (AdfTask static method) get_default_scf() (AdfTask static method) get_default_units() (AdfTask static method) get_default_xc() (AdfTask static method) get_deformation_matrix() (Strain method) get_delta() (in module pymatgen.analysis.chemenv.utils.graph_utils) (in module pymatgen.io.vasp.optics) get_delta_image() (in module pymatgen.analysis.chemenv.connectivity.structure_connectivity) get_densities() (Dos method) get_diff_coeff() (in module pymatgen.analysis.elasticity.elastic) get_dihedral() (SiteCollection method) get_dimensionality_cheon() (in module pymatgen.analysis.dimensionality) get_dimensionality_gorai() (in module pymatgen.analysis.dimensionality) get_dimensionality_larsen() (in module pymatgen.analysis.dimensionality) get_dir_indir_gap() (in module pymatgen.analysis.solar.slme) get_direct_band_gap() (BandStructure method) get_direct_band_gap_dict() (BandStructure method) get_disconnected_fragments() (MoleculeGraph method) get_displaced_structures() (in module pymatgen.io.phonopy) get_distance() (IMolecule method) (IStructure method) (SiteCollection method) get_distance_and_image() (Lattice method) get_doc() (Lobsterout method) get_dopants_from_shannon_radii() (in module pymatgen.analysis.structure_prediction.dopant_predictor) get_dopants_from_substitution_probabilities() (in module pymatgen.analysis.structure_prediction.dopant_predictor) get_doping() (FermiDos method) get_dos_dict() (DosPlotter method) (PhononDosPlotter method) get_dos_fp() (CompleteDos method) get_dos_fp_similarity() (CompleteDos static method) get_dos_plot() (in module pymatgen.cli.pmg_plot) get_e_above_hull() (PhaseDiagram method) get_e_tot() (ACstrExtractor method) get_effective_csm() (in module pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) get_effective_ecs() (ElasticTensorExpansion method) get_el_amount() (BalancedReaction method) get_el_amt_dict() (Composition method) get_el_sp() (in module pymatgen.core.periodic_table) get_element_dos() (CompleteDos method) (CompletePhononDos method) get_element_fraction() (PourbaixEntry method) get_element_profile() (PatchedPhaseDiagram method) (PhaseDiagram method) get_element_spd_dos() (CompleteDos method) (LobsterCompleteDos method) get_elt_projected_plots() (BSPlotterProjected method) get_elt_projected_plots_color() (BSPlotterProjected method) get_energies() (in module pymatgen.cli.pmg_analyze) get_energy() (ChemicalPotential method) (EnergyModel method) (EwaldElectrostaticModel method) (GulpIO static method) (IsingModel method) (NsitesModel method) (SymmetryModel method) get_energy_buckingham() (in module pymatgen.command_line.gulp_caller) get_energy_density() (AbstractElectrode method) get_energy_relax_structure_buckingham() (in module pymatgen.command_line.gulp_caller) get_energy_tersoff() (in module pymatgen.command_line.gulp_caller) get_entries() (CostDB method) (CostDBCSV method) get_environment_node() (in module pymatgen.analysis.chemenv.connectivity.environment_nodes) get_environments_figure() (StructureEnvironments method) get_epsilon() (DielectricFunctionCalculator method) get_equilibrium_reaction_energy() (PatchedPhaseDiagram method) (PhaseDiagram method) get_equiv_transformations() (ZSLGenerator method) get_equivalent_atoms() (PointGroupAnalyzer method) get_equivalent_kpoints() (BandStructureSymmLine method) get_equivalent_qpoints() (PhononBandStructureSymmLine method) get_exchange() (HeisenbergMapper method) get_exchange_group_info() (CollinearMagneticStructureAnalyzer method) get_excitation_spectrum() (NwOutput method) get_explanation_dict() (CorrectionsList method) get_extended_surface_mesh() (AdsorbateSiteFinder method) get_extrema() (NEBAnalysis method) get_extreme() (BoltztrapAnalyzer method) get_facets() (in module pymatgen.analysis.phase_diagram) get_factors() (in module pymatgen.analysis.interfaces.zsl) get_FCM_operations() (ForceConstantMatrix method) get_fermi() (FermiDos method) get_fermi_interextrapolated() (FermiDos method) get_ferromagnetic_structure() (CollinearMagneticStructureAnalyzer method) get_filepath() (in module pymatgen.command_line.critic2_caller) get_first_point() (TEMCalculator method) get_form_energy() (PhaseDiagram method) get_form_energy_per_atom() (PhaseDiagram method) get_frac_coords_from_lll() (Lattice method) get_fractional_coords() (Lattice method) get_free_sphere_params() (in module pymatgen.io.zeopp) get_full_matrix() (ThermalDisplacementMatrices static method) get_func_rel_disp() (AirssProvider method) get_gamma_point() (PhononBandStructure method) get_gap() (DOS method) (Dos method) get_geometries() (AllCoordinationGeometries method) get_geometry_from_IUCr_symbol() (AllCoordinationGeometries method) get_geometry_from_IUPAC_symbol() (AllCoordinationGeometries method) get_geometry_from_mp_symbol() (AllCoordinationGeometries method) get_geometry_from_name() (AllCoordinationGeometries method) get_ggt() (ElasticTensorExpansion method) get_grouped_indices() (Tensor method) get_gruneisen_parameter() (ElasticTensorExpansion method) get_gruneisen_ph_bs_symm_line() (in module pymatgen.io.phonopy) get_gruneisenparameter() (in module pymatgen.io.phonopy) get_gs_ph_bs_symm_line_from_dict() (in module pymatgen.io.phonopy) get_hall() (SpacegroupAnalyzer method) get_hall_carrier_concentration() (BoltztrapAnalyzer method) get_hash() (AbstractComparator method) (AtomicMetadata method) (ElementComparator method) (FrameworkComparator method) (OccupancyComparator method) (OrderDisorderElementComparator method) (SpeciesComparator method) (SpinComparator method) get_header_chunk() (in module pymatgen.io.aims.parsers) get_heat_capacity() (ElasticTensorExpansion method) get_heisenberg_model() (HeisenbergMapper method) get_help() (VaspDoc class method) get_heteroatoms() (FunctionalGroupExtractor method) get_high_accuracy_voronoi_nodes() (in module pymatgen.io.zeopp) get_hilbert_transform() (CompleteDos method) get_hull_energy() (PhaseDiagram method) (PourbaixDiagram method) get_hull_energy_per_atom() (PhaseDiagram method) get_icet_sqs_obj() (IcetSQS method) get_icohp() (Cohp method) get_icohp_by_label() (IcohpCollection method) get_icohp_dict_by_bondlengths() (IcohpCollection method) get_icohp_dict_of_site() (IcohpCollection method) get_ieee_rotation() (Tensor static method) get_implemented_geometries() (AllCoordinationGeometries method) get_incar_tags() (VaspDoc class method) get_info_cohps_to_neighbors() (LobsterNeighbors method) get_info_icohps_between_neighbors() (LobsterNeighbors method) get_info_icohps_to_neighbors() (LobsterNeighbors method) get_input_files() (AimsInputSet method) get_input_set() (AimsInputGenerator method) (BaseLammpsGenerator method) (InputGenerator method) (LammpsTemplateGen method) (PackmolBoxGen method) (TemplateInputGen method) (VaspInputSet method) get_integer_formula_and_factor() (Composition method) get_integer_index() (in module pymatgen.core.lattice) get_integrated_cohp_in_energy_range() (in module pymatgen.electronic_structure.cohp) get_integrated_diff() (VolumetricData method) get_interaction_graph() (HeisenbergMapper method) get_interfaces() (CoherentInterfaceBuilder method) get_interplanar_angle() (TEMCalculator static method) get_interplanar_spacings() (TEMCalculator method) get_interpolated_gap() (DOS method) (Dos method) get_interpolated_value() (Cohp method) (Dos method) (PhononDos method) (Spectrum method) get_ir_reciprocal_mesh() (SpacegroupAnalyzer method) get_ir_reciprocal_mesh_map() (SpacegroupAnalyzer method) get_ir_spectra() (IRDielectricTensor method) get_IST_operations() (InternalStrainTensor method) get_keyword() (GaussianTypeOrbitalBasisSet method) (GthPotential method) (Section method) get_kinks() (InterfacialReactivity method) get_kpoint_degeneracy() (BandStructure method) get_kpoint_weights() (SpacegroupAnalyzer method) get_kpoints() (KPathBase method) get_labels() (WorkFunctionAnalyzer method) get_last_peak() (PhononDos method) get_lattice() (ACExtractor method) (ACExtractorBase method) (ACstrExtractor method) (CifParser method) get_lattice_no_exception() (CifParser static method) get_lattice_quanta() (Polarization method) get_lattice_type() (SpacegroupAnalyzer method) get_light_structure_environment() (LobsterNeighbors method) get_line_in_facet() (WulffShape method) get_linear_interpolated_value() (in module pymatgen.util.coord) get_linearly_independent_vectors() (in module pymatgen.analysis.chemenv.utils.math_utils) get_lines() (Atoms method) (in module pymatgen.io.aims.parsers) get_lll_frac_coords() (Lattice method) get_lll_reduced_lattice() (Lattice method) get_local_order_parameters() (NearNeighbors method) get_locpot_along_slab_plot() (WorkFunctionAnalyzer method) get_low_energy_orderings() (HeisenbergMapper method) get_lower_and_upper_f() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) get_lowest_decomposition() (CostAnalyzer method) get_magmoms() (ACExtractor method) (ACExtractorBase method) (ACstrExtractor method) get_magnetizations() (in module pymatgen.cli.pmg_analyze) get_magnitude_of_effect_from_species() (JahnTellerAnalyzer method) get_magnitude_of_effect_from_spin_config() (JahnTellerAnalyzer static method) get_magsymops() (CifParser method) get_mapping() (StructureMatcher method) get_max_bond_distance() (JmolNN method) get_max_bond_lengths() (in module pymatgen.analysis.structure_analyzer) get_max_capgrav() (BatteryAnalyzer method) get_max_capvol() (BatteryAnalyzer method) get_max_instability() (InsertionElectrode method) get_max_muO2() (InsertionElectrode method) get_mft_temperature() (HeisenbergMapper method) get_mi_vec() (in module pymatgen.analysis.adsorption) get_miller_index_from_coords() (Lattice method) get_miller_index_from_site_indexes() (IStructure method) get_min_instability() (InsertionElectrode method) get_min_muO2() (InsertionElectrode method) get_mixing_state_data() (MaterialsProjectDFTMixingScheme method) get_molecule() (AseAtomsAdaptor static method) (Trajectory method) get_molecule_hash() (AbstractMolAtomMapper method) (InchiMolAtomMapper method) (IsomorphismMolAtomMapper method) get_moment() (Magmom method) get_moment_relative_to_crystal_axes() (Magmom method) get_monolayer (SlabEntry property) get_mpgrid_offset_nkpts_spacing() (AirssProvider method) get_mu_bounds() (BoltztrapAnalyzer method) get_n_atoms() (ACExtractor method) (ACExtractorBase method) (ACstrExtractor method) get_n_moment() (CompleteDos method) get_nac_eigendisplacements_along_dir() (PhononBandStructure method) get_nac_frequencies_along_dir() (PhononBandStructure method) get_name() (CoordinationGeometry method) get_nearest_site() (in module pymatgen.analysis.ferroelectricity.polarization) get_neighb_voronoi_indices() (StructureEnvironments.NeighborsSet method) get_neighbor_list() (IStructure method) get_neighbors() (IMolecule method) (IStructure method) get_neighbors_in_shell() (IMolecule method) (IStructure method) get_neighbors_of_site_with_index() (in module pymatgen.analysis.local_env) get_neighbors_old() (IStructure method) get_next_index() (EwaldMinimizer class method) get_niggli_reduced_lattice() (Lattice method) get_nmr_quadrupole_moment() (Species method) get_nn() (NearNeighbors method) get_nn_data() (CrystalNN method) get_nn_images() (NearNeighbors method) get_nn_info() (BrunnerNNReal method) (BrunnerNNReciprocal method) (BrunnerNNRelative method) (CovalentBondNN method) (Critic2NN method) (CrystalNN method) (CutOffDictNN method) (EconNN method) (IsayevNN method) (JmolNN method) (LobsterNeighbors method) (MinimumDistanceNN method) (MinimumOKeeffeNN method) (MinimumVIRENN method) (NearNeighbors method) (OpenBabelNN method) (VoronoiNN method) get_nn_shell_info() (CovalentBondNN method) (NearNeighbors method) (OpenBabelNN method) get_no_mixing_energy() (GrandPotentialInterfacialReactivity method) get_nonmagnetic_structure() (CollinearMagneticStructureAnalyzer method) get_noppmodel() (PPModel class method) get_normalized() (CompleteDos method) get_not_implemented_geometries() (AllCoordinationGeometries method) get_occupation() (Procar method) get_okeeffe_distance_prediction() (in module pymatgen.analysis.local_env) get_okeeffe_params() (in module pymatgen.analysis.local_env) get_orb_from_str() (in module pymatgen.io.lobster.outputs) get_orbital_derivative_between_states() (Waveder method) get_orbital_resolved_cohp() (CompleteCohp method) get_order_parameters() (LocalStructOrderParams method) get_orderings() (IStructure method) get_orthogonal_c_slab() (Slab method) get_oxi_state_decorated_structure() (BVAnalyzer method) get_oxidation_state_decorated_structure() (BaderAnalysis method) get_parameter_updates() (AimsInputGenerator method) (BandStructureSetGenerator method) (GWSetGenerator method) (RelaxSetGenerator method) (SocketIOSetGenerator method) (StaticSetGenerator method) get_parameters() (LocalStructOrderParams method) get_parchg() (Wavecar method) get_partial_charge() (BaderAnalysis method) (ChargemolAnalysis method) get_partial_dos() (DosSpin method) get_pattern() (AbstractDiffractionPatternCalculator method) (NDCalculator method) (TEMCalculator method) (XRDCalculator method) get_pd_for_entry() (PatchedPhaseDiagram method) get_pelecs_and_pions() (Polarization method) get_percentage() (in module pymatgen.io.qchem.outputs) get_percentage_bond_dist_changes() (RelaxationAnalyzer method) get_percentage_lattice_parameter_changes() (RelaxationAnalyzer method) get_percentage_volume_change() (RelaxationAnalyzer method) get_perturbed_indices() (Deformation method) get_ph_bs_symm_line() (in module pymatgen.io.phonopy) get_ph_bs_symm_line_from_dict() (in module pymatgen.io.phonopy) get_ph_dos() (in module pymatgen.io.phonopy) get_phase_separation_energy() (PhaseDiagram method) get_phonon_band_structure_from_fc() (in module pymatgen.io.phonopy) get_phonon_band_structure_symm_line_from_fc() (in module pymatgen.io.phonopy) get_phonon_dos_from_fc() (in module pymatgen.io.phonopy) get_phonon_frequencies() (Dynmat method) get_phonopy_structure() (in module pymatgen.io.phonopy) get_piezo() (in module pymatgen.analysis.piezo_sensitivity) get_plot() (AbstractDiffractionPatternCalculator method) (BSDOSPlotter method) (BSPlotter method) (ChemicalPotentialDiagram method) (CohpPlotter method) (DosPlotter method) (GruneisenPlotter method) (NEBAnalysis method) (PDPlotter method) (PhaseDiagram method) (PhononBSPlotter method) (PhononDosPlotter method) (SpectrumPlotter method) (VoltageProfilePlotter method) (WulffShape method)

get_plot_2d() (TEMCalculator method) get_plot_2d_concise() (TEMCalculator method) get_plot_coeffs() (TEMCalculator static method) get_plot_data() (VoltageProfilePlotter method) get_plot_gs() (GruneisenPhononBSPlotter method) get_plotly() (WulffShape method) get_plotly_figure() (VoltageProfilePlotter method) get_plotter() (IRDielectricTensor method) get_pmeshes() (CoordinationGeometry method) get_pmg_structure() (in module pymatgen.io.phonopy) get_point_group_operations() (SpacegroupAnalyzer method) get_point_group_symbol() (SpacegroupAnalyzer method) get_pointgroup() (PointGroupAnalyzer method) get_points_in_sphere() (Lattice method) get_points_in_sphere_old() (Lattice method) get_points_in_sphere_py() (Lattice method) get_points_in_spheres() (in module pymatgen.core.lattice) get_polarization_change() (Polarization method) get_polarization_change_norm() (Polarization method) get_positions() (TEMCalculator method) get_potcars() (Vasprun method) get_pourbaix_domains() (PourbaixDiagram static method) get_pourbaix_plot() (PourbaixPlotter method) get_power_factor() (BoltztrapAnalyzer method) get_predicted_structure() (DLSVolumePredictor method) (RLSVolumePredictor method) get_primitive_standard_structure() (SpacegroupAnalyzer method) get_primitive_structure() (IStructure method) get_principal_axis() (HungarianOrderMatcher static method) get_proj_plot() (PhononBSPlotter method) get_projected_plots_dots() (BSPlotterProjected method) get_projected_plots_dots_patom_pmorb() (BSPlotterProjected method) get_projection_on_elements() (BandStructure method) (LobsterBandStructureSymmLine method) (Procar method) get_projections_on_elements_and_orbitals() (BandStructure method) (LobsterBandStructureSymmLine method) get_property_decorated_structure() (ChargemolAnalysis method) get_prototypes() (AflowPrototypeMatcher method) get_pseudos_for_structure() (PseudoTable method) get_pspots() (AirssProvider method) get_q2() (LocalStructOrderParams method) get_q4() (LocalStructOrderParams method) get_q6() (LocalStructOrderParams method) get_rand_BEC() (BornEffectiveCharge method) get_rand_FCM() (ForceConstantMatrix method) get_rand_IST() (InternalStrainTensor method) get_ratio() (GrainBoundaryGenerator method) get_rdf_figure() (DetailedVoronoiContainer method) get_reasonable_repetitions() (in module pymatgen.phonon.bandstructure) get_reconstructed_band_structure() (in module pymatgen.electronic_structure.bandstructure) get_recp_symmetry_operation() (Lattice method) get_reduced_composition_and_factor() (Composition method) get_reduced_formula_and_factor() (Composition method) (Ion method) get_reduced_matrix() (ThermalDisplacementMatrices static method) get_reduced_structure() (IStructure method) get_reference_energy() (PhaseDiagram method) get_reference_energy_per_atom() (PhaseDiagram method) get_refined_structure() (SpacegroupAnalyzer method) get_relaxed_structure() (GulpIO static method) get_removals_int_oxid() (BatteryAnalyzer method) get_results_for_image() (AimsOutput method) get_rms_anonymous() (StructureMatcher method) get_rms_dist() (StructureMatcher method) get_rmsd() (MoleculeMatcher method) get_rot() (in module pymatgen.analysis.adsorption) get_rot_3d_for_2d() (in module pymatgen.analysis.interfaces.coherent_interfaces) get_rotation_angle_from_sigma() (GrainBoundaryGenerator static method) get_rotational_symmetry_number() (PointGroupAnalyzer method) get_run_start_info() (AirssProvider method) get_s2() (TEMCalculator method) get_s2_like_s1() (StructureMatcher method) get_sadf_figure() (DetailedVoronoiContainer method) get_same_branch_polarization_data() (Polarization method) get_scaled() (SquareTensor method) get_scan_plot() (GaussianOutput method), [1] get_section() (AbinitTimer method) (GthPotential method) (Section method) get_sections() (AbinitTimerParser method) get_seebeck() (BoltztrapAnalyzer method) get_seebeck_eff_mass() (BoltztrapAnalyzer method) get_shannon_radius() (Species method) get_shared_symmetry_operations() (in module pymatgen.symmetry.site_symmetries) get_shifts_based_on_adsorbate_sites() (Interface method) get_site_ce_fractions_and_neighbors() (AbstractChemenvStrategy method) get_site_coordination_environment() (AbstractChemenvStrategy method) (SimpleAbundanceChemenvStrategy method) (SimplestChemenvStrategy method) (TargetedPenaltiedAbundanceChemenvStrategy method) (WeightedNbSetChemenvStrategy method) get_site_coordination_environments() (AbstractChemenvStrategy method) (SimpleAbundanceChemenvStrategy method) (SimplestChemenvStrategy method) (WeightedNbSetChemenvStrategy method) get_site_coordination_environments_fractions() (AbstractChemenvStrategy method) (SimplestChemenvStrategy method) (WeightedNbSetChemenvStrategy method) get_site_dos() (CompleteDos method) (CompletePhononDos method) get_site_energy() (EwaldSummation method) get_site_info_for_specie_allces() (LightStructureEnvironments method) get_site_info_for_specie_ce() (LightStructureEnvironments method) get_site_neighbors() (AbstractChemenvStrategy method) (SimpleAbundanceChemenvStrategy method) (SimplestChemenvStrategy method) (WeightedNbSetChemenvStrategy method) get_site_orbital_dos() (CompleteDos method) (LobsterCompleteDos method) get_site_spd_dos() (CompleteDos method) get_site_symmetries() (in module pymatgen.symmetry.site_symmetries) get_site_t2g_eg_resolved_dos() (CompleteDos method) (LobsterCompleteDos method) get_sitej() (VoronoiConnectivity method) get_sites_in_sphere() (IMolecule method) (IStructure method) get_slab() (SlabGenerator method) get_slab_regions() (in module pymatgen.core.surface) get_slabs() (SlabGenerator method) get_smeared_densities() (Dos method) (PhononDos method) get_snls() (OptimadeRester method) get_snls_with_filter() (OptimadeRester method) get_sorted_structure() (GrainBoundary method) (Interface method) (IStructure method) (Slab method) get_space_group_info() (IStructure method) get_space_group_number() (SpacegroupAnalyzer method) get_space_group_operations() (SpacegroupAnalyzer method) get_space_group_symbol() (SpacegroupAnalyzer method) get_spd_dos() (CompleteDos method) (LobsterCompleteDos method) get_special_carbon() (FunctionalGroupExtractor method) get_species_block() (AimsControlIn method) get_specific_energy() (AbstractElectrode method) get_spectre_plot() (GaussianOutput method) get_spectrum() (IRDielectricTensor method) get_stability_criteria() (ElasticTensorExpansion method) get_stable_entries() (InsertionElectrode method) get_stable_entry() (PourbaixDiagram method) get_stable_entry_at_u() (SurfaceEnergyPlotter method) get_stable_FCM() (ForceConstantMatrix method) get_statistics() (LightStructureEnvironments method) get_step() (in module pymatgen.io.vasp.optics) get_str() (AtomConfig method) (AtomicMetadata method) (CombinedData method) (Cp2kInput method) (DataFile method) (GaussianTypeOrbitalBasisSet method) (GenKpt method) (GthPotential method) (HighSymmetryPoint method) (Incar method) (InputFile method) (Keyword method) (KeywordList method) (LammpsBox method) (LammpsData method) (LammpsInputFile method) (LMTOCtrl method) (Poscar method) (QCInput method) (Section method) (SectionList method) (Tags method) (Xdatcar method) get_strain_from_stress() (ElasticTensorExpansion method) get_strain_state_dict() (in module pymatgen.analysis.elasticity.elastic) get_string() (Poscar method) get_structure() (AseAtomsAdaptor static method) (Control method) (JarvisAtomsAdaptor static method) (LocalGeometryFinder method) (PymatgenTest class method) (Trajectory method) get_structure_by_formula() (COD method) get_structure_by_id() (COD method) get_structure_components() (in module pymatgen.analysis.dimensionality) get_structure_connectivity() (ConnectivityFinder method) get_structure_from_dict() (in module pymatgen.io.phonopy) get_structure_from_prev_run() (in module pymatgen.io.vasp.sets) get_structure_property_dict() (ElasticTensor method) get_structure_with_charges() (Charge method) get_structure_with_only_magnetic_atoms() (CollinearMagneticStructureAnalyzer method) get_structure_with_site_potentials() (SitePotential method) get_structure_with_spin() (CollinearMagneticStructureAnalyzer method) get_structure_with_total_grosspop() (Grosspop method) get_structures() (CifParser method) (OptimadeRester method) get_structures_with_filter() (OptimadeRester method) get_sub_electrodes() (AbstractElectrode method) (ConversionElectrode method) (InsertionElectrode method) get_subgraphs_as_molecules() (StructureGraph method) get_subset_in_chemsys() (EntrySet method) get_suggested_saxis() (Magmom static method) get_summary_dict() (AbstractElectrode method) (ConversionElectrode method) (InsertionElectrode method) (QuasiHarmonicDebyeApprox method) get_summed_cohp_by_label_and_orbital_list() (CompleteCohp method) get_summed_cohp_by_label_list() (CompleteCohp method) get_summed_icohp_by_label_list() (IcohpCollection method) get_supercell_matrix() (StructureMatcher method) get_surface_equilibrium() (SurfaceEnergyPlotter method) get_surface_sites() (Slab method) get_sym_eq_kpoints() (BandStructure method) get_symbol_cn_mapping() (AllCoordinationGeometries method) get_symbol_dict() (Tensor method) get_symbol_list() (in module pymatgen.analysis.elasticity.elastic) get_symbol_name_mapping() (AllCoordinationGeometries method) get_symm_bands() (BoltztrapAnalyzer method) get_symmetric_neighbor_list() (IStructure method) get_symmetric_site() (Slab method) get_symmetric_wallace_tensor() (ElasticTensorExpansion method) get_symmetrically_distinct_miller_indices() (in module pymatgen.core.surface) get_symmetrically_equivalent_miller_indices() (in module pymatgen.core.surface) get_symmetrized_FCM() (ForceConstantMatrix method) get_symmetrized_structure() (SpacegroupAnalyzer method) get_symmetry_dataset() (SpacegroupAnalyzer method) get_symmetry_operations() (PointGroupAnalyzer method) (SpacegroupAnalyzer method) get_symops() (CifParser method) get_tasker2_slabs() (Slab method) get_tgt() (ElasticTensorExpansion method) get_thermal_conductivity() (BoltztrapAnalyzer method) get_thermal_displacement_matrices() (in module pymatgen.io.phonopy) get_ticks() (BSPlotter method) (PhononBSPlotter method) get_ticks_old() (BSPlotter method) get_total_ionic_dipole() (in module pymatgen.analysis.ferroelectricity.polarization) get_trajectory() (Vasprun method) get_trans_mat() (GrainBoundaryGenerator static method) get_transformation() (StructureMatcher method) get_transition_chempots() (PatchedPhaseDiagram method) (PhaseDiagram method) get_tri_area() (in module pymatgen.analysis.wulff) get_truncated_coulomb_cutoff() (in module pymatgen.io.cp2k.utils) get_type() (LocalStructOrderParams method) get_types() (ACExtractor method) (ACExtractorBase method) (ACstrExtractor method) get_unique_families() (in module pymatgen.analysis.diffraction.core) get_unique_site_indices() (in module pymatgen.io.cp2k.utils) get_unit_primitive_area (SlabEntry property) get_unreconstructed_slabs() (ReconstructionGenerator method) get_unstable_entries() (InsertionElectrode method) get_unstable_FCM() (ForceConstantMatrix method) get_upper_band_edge() (CompleteDos method) get_uvec() (in module pymatgen.core.tensors) get_valences() (BVAnalyzer method) get_valid_magmom_struct() (in module pymatgen.io.vasp.sets) get_valid_paths() (AbstractDrone method) (GaussianToComputedEntryDrone method) (VaspToComputedEntryDrone method) get_value() (InputVariable method) get_values() (AbinitTimer method) get_vasp_input() (TransformedStructure method) (VaspInputSet method) get_vasprun_outcar() (in module pymatgen.io.vasp.sets) get_vbm() (BandStructure method) get_vector_along_lattice_directions() (Lattice method) get_virial() (ACstrExtractor method) get_voigt_dict() (Tensor static method) get_volume_and_charge_for_site() (Critic2Analysis method) get_volumetricdata_density() (Wavefunction method) get_volumetricdata_imaginary() (Wavefunction method) get_volumetricdata_real() (Wavefunction method) get_voronoi_nodes() (in module pymatgen.io.zeopp) get_voronoi_polyhedra() (VoronoiNN method) get_wallace_tensor() (ElasticTensorExpansion method) get_warren_cowley_parameters() (in module pymatgen.analysis.disorder) get_weights_of_nn_sites() (NearNeighbors method) get_wigner_seitz_cell() (Lattice method) get_wt_fraction() (Composition method) get_xc_functionals() (DftSet static method) get_xrd_plot() (in module pymatgen.cli.pmg_plot) get_xyz_magmom_with_001_saxis() (Magmom method) get_yield_stress() (ElasticTensorExpansion method) get_z_ordered_elmap() (in module pymatgen.analysis.bond_valence) get_zmatrix() (GaussianInput method) (IMolecule method) get_zt() (BoltztrapAnalyzer method) getmu_vertices_stability_phase() (PatchedPhaseDiagram method) (PhaseDiagram method) gf_sisso() (GibbsComputedStructureEntry method) GGA_C_AM05 (LibxcFunc attribute) GGA_C_APBE (LibxcFunc attribute) GGA_C_BGCP (LibxcFunc attribute) GGA_C_FT97 (LibxcFunc attribute) GGA_C_GAM (LibxcFunc attribute) GGA_C_HCTH_A (LibxcFunc attribute) GGA_C_LM (LibxcFunc attribute) GGA_C_LYP (LibxcFunc attribute) GGA_C_N12 (LibxcFunc attribute) GGA_C_N12_SX (LibxcFunc attribute) GGA_C_OP_B88 (LibxcFunc attribute) GGA_C_OP_G96 (LibxcFunc attribute) GGA_C_OP_PBE (LibxcFunc attribute) GGA_C_OP_PW91 (LibxcFunc attribute) GGA_C_OP_XALPHA (LibxcFunc attribute) GGA_C_OPTC (LibxcFunc attribute) GGA_C_P86 (LibxcFunc attribute) GGA_C_PBE (LibxcFunc attribute) GGA_C_PBE_JRGX (LibxcFunc attribute) GGA_C_PBE_SOL (LibxcFunc attribute) GGA_C_PBEFE (LibxcFunc attribute) GGA_C_PBEINT (LibxcFunc attribute) GGA_C_PBELOC (LibxcFunc attribute) GGA_C_PW91 (LibxcFunc attribute) GGA_C_Q2D (LibxcFunc attribute) GGA_C_REGTPSS (LibxcFunc attribute) GGA_C_REVTCA (LibxcFunc attribute) GGA_C_RGE2 (LibxcFunc attribute) GGA_C_SOGGA11 (LibxcFunc attribute) GGA_C_SOGGA11_X (LibxcFunc attribute) GGA_C_SPBE (LibxcFunc attribute) GGA_C_TCA (LibxcFunc attribute) GGA_C_WI (LibxcFunc attribute) GGA_C_WI0 (LibxcFunc attribute) GGA_C_WL (LibxcFunc attribute) GGA_C_XPBE (LibxcFunc attribute) GGA_C_ZPBEINT (LibxcFunc attribute) GGA_C_ZPBESOL (LibxcFunc attribute) GGA_DEF (TaskType attribute) GGA_K_ABSP1 (LibxcFunc attribute) GGA_K_ABSP2 (LibxcFunc attribute) GGA_K_APBE (LibxcFunc attribute) GGA_K_APBEINT (LibxcFunc attribute) GGA_K_BALTIN (LibxcFunc attribute) GGA_K_DK (LibxcFunc attribute) GGA_K_ERNZERHOF (LibxcFunc attribute) GGA_K_FR_B88 (LibxcFunc attribute) GGA_K_FR_PW86 (LibxcFunc attribute) GGA_K_GE2 (LibxcFunc attribute) GGA_K_GOLDEN (LibxcFunc attribute) GGA_K_GP85 (LibxcFunc attribute) GGA_K_GR (LibxcFunc attribute) GGA_K_LC94 (LibxcFunc attribute) GGA_K_LIEB (LibxcFunc attribute) GGA_K_LLP (LibxcFunc attribute) GGA_K_LUDENA (LibxcFunc attribute) GGA_K_MEYER (LibxcFunc attribute) GGA_K_OL1 (LibxcFunc attribute) GGA_K_OL2 (LibxcFunc attribute) GGA_K_PEARSON (LibxcFunc attribute) GGA_K_PERDEW (LibxcFunc attribute) GGA_K_REVAPBE (LibxcFunc attribute) GGA_K_REVAPBEINT (LibxcFunc attribute) GGA_K_TFVW (LibxcFunc attribute) GGA_K_THAKKAR (LibxcFunc attribute) GGA_K_TW1 (LibxcFunc attribute) GGA_K_TW2 (LibxcFunc attribute) GGA_K_TW3 (LibxcFunc attribute) GGA_K_TW4 (LibxcFunc attribute) GGA_K_VJKS (LibxcFunc attribute) GGA_K_VSK (LibxcFunc attribute) GGA_K_VW (LibxcFunc attribute) GGA_K_YT65 (LibxcFunc attribute) GGA_LINE (TaskType attribute) GGA_OPT (TaskType attribute) GGA_STATIC (TaskType attribute) GGA_STATIC_DIEL (TaskType attribute) GGA_UNIFORM (TaskType attribute) GGA_X_2D_B86 (LibxcFunc attribute) GGA_X_2D_B86_MGC (LibxcFunc attribute) GGA_X_2D_B88 (LibxcFunc attribute) GGA_X_2D_PBE (LibxcFunc attribute) GGA_X_AIRY (LibxcFunc attribute) GGA_X_AK13 (LibxcFunc attribute) GGA_X_AM05 (LibxcFunc attribute) GGA_X_APBE (LibxcFunc attribute) GGA_X_B86 (LibxcFunc attribute) GGA_X_B86_MGC (LibxcFunc attribute) GGA_X_B86_R (LibxcFunc attribute) GGA_X_B88 (LibxcFunc attribute) GGA_X_BAYESIAN (LibxcFunc attribute) GGA_X_BGCP (LibxcFunc attribute) GGA_X_BPCCAC (LibxcFunc attribute) GGA_X_C09X (LibxcFunc attribute) GGA_X_CAP (LibxcFunc attribute) GGA_X_DK87_R1 (LibxcFunc attribute) GGA_X_DK87_R2 (LibxcFunc attribute) GGA_X_EV93 (LibxcFunc attribute) GGA_X_FT97_A (LibxcFunc attribute) GGA_X_FT97_B (LibxcFunc attribute) GGA_X_G96 (LibxcFunc attribute) GGA_X_GAM (LibxcFunc attribute) GGA_X_HCTH_A (LibxcFunc attribute) GGA_X_HERMAN (LibxcFunc attribute) GGA_X_HJS_B88 (LibxcFunc attribute) GGA_X_HJS_B88_V2 (LibxcFunc attribute) GGA_X_HJS_B97X (LibxcFunc attribute) GGA_X_HJS_PBE (LibxcFunc attribute) GGA_X_HJS_PBE_SOL (LibxcFunc attribute) GGA_X_HTBS (LibxcFunc attribute) GGA_X_ITYH (LibxcFunc attribute) GGA_X_KT1 (LibxcFunc attribute) GGA_X_LAG (LibxcFunc attribute) GGA_X_LAMBDA_CH_N (LibxcFunc attribute) GGA_X_LAMBDA_LO_N (LibxcFunc attribute) GGA_X_LAMBDA_OC2_N (LibxcFunc attribute) GGA_X_LB (LibxcFunc attribute) GGA_X_LBM (LibxcFunc attribute) GGA_X_LG93 (LibxcFunc attribute) GGA_X_LV_RPW86 (LibxcFunc attribute) GGA_X_MB88 (LibxcFunc attribute) GGA_X_MPBE (LibxcFunc attribute) GGA_X_MPW91 (LibxcFunc attribute) GGA_X_N12 (LibxcFunc attribute) GGA_X_OL2 (LibxcFunc attribute) GGA_X_OPTB88_VDW (LibxcFunc attribute) GGA_X_OPTPBE_VDW (LibxcFunc attribute) GGA_X_OPTX (LibxcFunc attribute) GGA_X_PBE (LibxcFunc attribute) GGA_X_PBE_JSJR (LibxcFunc attribute) GGA_X_PBE_MOL (LibxcFunc attribute) GGA_X_PBE_R (LibxcFunc attribute) GGA_X_PBE_SOL (LibxcFunc attribute) GGA_X_PBE_TCA (LibxcFunc attribute) GGA_X_PBEA (LibxcFunc attribute) GGA_X_PBEFE (LibxcFunc attribute) GGA_X_PBEINT (LibxcFunc attribute) GGA_X_PBEK1_VDW (LibxcFunc attribute) GGA_X_PW86 (LibxcFunc attribute) GGA_X_PW91 (LibxcFunc attribute) GGA_X_Q2D (LibxcFunc attribute) GGA_X_RGE2 (LibxcFunc attribute) GGA_X_RPBE (LibxcFunc attribute) GGA_X_RPW86 (LibxcFunc attribute) GGA_X_SFAT (LibxcFunc attribute) GGA_X_SOGGA (LibxcFunc attribute) GGA_X_SOGGA11 (LibxcFunc attribute) GGA_X_SSB (LibxcFunc attribute) GGA_X_SSB_D (LibxcFunc attribute) GGA_X_SSB_SW (LibxcFunc attribute) GGA_X_VMT84_GE (LibxcFunc attribute) GGA_X_VMT84_PBE (LibxcFunc attribute) GGA_X_VMT_GE (LibxcFunc attribute) GGA_X_VMT_PBE (LibxcFunc attribute) GGA_X_WC (LibxcFunc attribute) GGA_X_WPBEH (LibxcFunc attribute) GGA_X_XPBE (LibxcFunc attribute) GGA_XC_B97_D (LibxcFunc attribute) GGA_XC_B97_GGA1 (LibxcFunc attribute) GGA_XC_EDF1 (LibxcFunc attribute) GGA_XC_HCTH_120 (LibxcFunc attribute) GGA_XC_HCTH_147 (LibxcFunc attribute) GGA_XC_HCTH_407 (LibxcFunc attribute) GGA_XC_HCTH_407P (LibxcFunc attribute) GGA_XC_HCTH_93 (LibxcFunc attribute) GGA_XC_HCTH_P14 (LibxcFunc attribute) GGA_XC_HCTH_P76 (LibxcFunc attribute) GGA_XC_KT2 (LibxcFunc attribute) GGA_XC_MOHLYP (LibxcFunc attribute) GGA_XC_MOHLYP2 (LibxcFunc attribute) GGA_XC_MPWLYP1W (LibxcFunc attribute) GGA_XC_OBLYP_D (LibxcFunc attribute) GGA_XC_OPBE_D (LibxcFunc attribute) GGA_XC_OPWLYP_D (LibxcFunc attribute) GGA_XC_PBE1W (LibxcFunc attribute) GGA_XC_PBELYP1W (LibxcFunc attribute) GGA_XC_TH1 (LibxcFunc attribute) GGA_XC_TH2 (LibxcFunc attribute) GGA_XC_TH3 (LibxcFunc attribute) GGA_XC_TH4 (LibxcFunc attribute) GGA_XC_TH_FC (LibxcFunc attribute) GGA_XC_TH_FCFO (LibxcFunc attribute) GGA_XC_TH_FCO (LibxcFunc attribute) GGA_XC_TH_FL (LibxcFunc attribute) GGA_XC_VV10 (LibxcFunc attribute) GGA_XC_XLYP (LibxcFunc attribute) GGAU_DEF (TaskType attribute) GGAU_LINE (TaskType attribute) GGAU_OPT (TaskType attribute) GGAU_STATIC (TaskType attribute) GGAU_STATIC_DIEL (TaskType attribute) GGAU_UNIFORM (TaskType attribute) gibbs_binding_energy() (SlabEntry method) GibbsComputedStructureEntry (class in pymatgen.entries.computed_entries) Global (class in pymatgen.io.cp2k.inputs) global_moment (Magmom property) godby (PPModelModes attribute) good_sections() (ParallelEfficiency method) GPa_to_eV_A3 (NthOrderElasticTensor attribute) Gpoints (Wavecar attribute) gradient_parser() (in module pymatgen.io.qchem.outputs) GrainBoundary (class in pymatgen.core.interface) GrainBoundaryGenerator (class in pymatgen.core.interface) GrainBoundaryTransformation (class in pymatgen.transformations.advanced_transformations) gramschmidt() (in module pymatgen.analysis.local_env) GrandPotentialInterfacialReactivity (class in pymatgen.analysis.interface_reactions) GrandPotentialPhaseDiagram (class in pymatgen.analysis.phase_diagram) GrandPotPDEntry (class in pymatgen.analysis.phase_diagram) graph (ConnectedComponent property) graph_residual_error() (CorrectionCalculator method) graph_residual_error_per_species() (CorrectionCalculator method) green_kristoffel() (ElasticTensor method) green_lagrange_strain (Deformation property) grid (Wavefunction attribute) grid_off (WulffShape attribute) Grosspop (class in pymatgen.io.lobster.outputs) ground_level (Element attribute) (ElementBase attribute) ground_state_energy (SubstrateMatch attribute) ground_state_term_symbol (ElementBase property) ground_states (EntrySet property) group (ElementBase property) group_by_types() (SiteCollection method) group_entries_by_composition() (in module pymatgen.entries.entry_tools) group_entries_by_structure() (in module pymatgen.entries.entry_tools) group_molecules() (MoleculeMatcher method) group_structures() (StructureMatcher method) gruneisen_parameter() (QuasiHarmonicDebyeApprox method) GruneisenParameter (class in pymatgen.phonon.gruneisen) GruneisenPhononBandStructure (class in pymatgen.phonon.gruneisen) GruneisenPhononBandStructureSymmLine (class in pymatgen.phonon.gruneisen) GruneisenPhononBSPlotter (class in pymatgen.phonon.plotter) GruneisenPlotter (class in pymatgen.phonon.plotter) gs_input() (in module pymatgen.io.abinit.inputs) gth_header() (NcAbinitHeader static method) GthPotential (class in pymatgen.io.cp2k.inputs) GulpCaller (class in pymatgen.command_line.gulp_caller) GulpConvergenceError GulpError GulpIO (class in pymatgen.command_line.gulp_caller) gwcalctyp (SelfEnergy property) gweight() (NormalizedAngleDistanceNbSetWeight static method) GWSetGenerator (class in pymatgen.io.aims.sets.bs)

H

H (Element attribute) h_corrected (QuasiRRHO attribute) haeberlen_values (ChemicalShielding property) halogen (ElementType attribute) halogen_list (MoleculeStructureComparator attribute) hamilton_matrices (LobsterMatrices attribute) has_antibnd_states_below_efermi() (Cohp method) has_bandoverlaps (Lobsterout attribute) has_charge (Lobsterout attribute) has_cobicar (Lobsterout attribute) has_cohpcar (Lobsterout attribute) has_coopcar (Lobsterout attribute) has_density_of_energies (Lobsterout attribute) has_dojo_report (Pseudo property) has_doscar (Lobsterout attribute) has_doscar_lso (Lobsterout attribute) has_eigendisplacements (PhononBandStructure property) has_errors (CifParser property) has_fatbands (Lobsterout attribute) has_good_quality_check_occupied_bands() (Bandoverlaps method) has_good_quality_maxDeviation() (Bandoverlaps method) has_grosspopulation (Lobsterout attribute) has_hints (Pseudo property) has_imaginary_freq() (PhononBandStructure method) has_imaginary_gamma_freq() (PhononBandStructure method) has_madelung (Lobsterout attribute) has_materials_project_access (ChemEnvConfig property) has_nac (PhononBandStructure property) has_nlcc (NcPseudo property) has_onsite_density_matrices (Outcar attribute) has_option() (AdfKey method) has_projection (Lobsterout attribute) has_same_structures (BasicMultiDataset property) has_subkey() (AdfKey method) hash_sha256_from_file (PotcarSingle property) have_consistent_saxis() (Magmom static method) He (Element attribute) Header (class in pymatgen.io.feff.inputs) header() (AbstractFeffInputSet method) (FEFFDictSet method) header_string_from_file() (Header static method) header_summary (AimsOutHeaderChunk property) HeisenbergMapper (class in pymatgen.analysis.magnetism.heisenberg) HeisenbergModel (class in pymatgen.analysis.magnetism.heisenberg) HeisenbergScreener (class in pymatgen.analysis.magnetism.heisenberg) helmholtz_free_energy() (PhononDos method) hessian (GaussianOutput attribute) hessian_parser() (in module pymatgen.io.qchem.outputs) hex() (KPathSetyawanCurtarolo method) hexagonal() (Lattice class method) Hf (Element attribute) Hg (Element attribute) hgh_header() (NcAbinitHeader static method) HighSymmetryPoint (class in pymatgen.io.pwmat.inputs) HighSymmKpath (class in pymatgen.symmetry.bandstructure) HilbertTransform (class in pymatgen.io.abinit.abiobjects) hill_formula (Composition property) Hint (class in pymatgen.io.abinit.pseudos) hint_for_accuracy() (Pseudo method) hints() (CoordinationGeometry.NeighborsSetsHints method) hirshfeld_atomic_dipoles (AimsOutCalcChunk property) hirshfeld_charges (AimsOutCalcChunk property) hirshfeld_dipole (AimsOutCalcChunk property) hirshfeld_volumes (AimsOutCalcChunk property) HistoryNode (class in pymatgen.util.provenance) hkl_list (WulffShape attribute) hkl_transformation() (in module pymatgen.core.surface) hkl_tuple_to_str() (in module pymatgen.analysis.wulff) Ho (Element attribute) homepage (Provider attribute) homogeneous_poisson (ElasticTensor property) host (SocketIOSetGenerator attribute), [1] hprj_ppnl (GthPotential attribute), [1] Hs (Element attribute) hsps (Report property) htmlify() (in module pymatgen.util.string) hubbards (Vasprun property) HungarianOrderMatcher (class in pymatgen.analysis.molecule_matcher) HYB_GGA_X_N12_SX (LibxcFunc attribute) HYB_GGA_X_SOGGA11_X (LibxcFunc attribute) HYB_GGA_XC_B1LYP (LibxcFunc attribute) HYB_GGA_XC_B1PW91 (LibxcFunc attribute) HYB_GGA_XC_B1WC (LibxcFunc attribute) HYB_GGA_XC_B3LYP (LibxcFunc attribute)

HYB_GGA_XC_B3LYP5 (LibxcFunc attribute) HYB_GGA_XC_B3LYPs (LibxcFunc attribute) HYB_GGA_XC_B3P86 (LibxcFunc attribute) HYB_GGA_XC_B3PW91 (LibxcFunc attribute) HYB_GGA_XC_B97 (LibxcFunc attribute) HYB_GGA_XC_B97_1 (LibxcFunc attribute) HYB_GGA_XC_B97_1p (LibxcFunc attribute) HYB_GGA_XC_B97_2 (LibxcFunc attribute) HYB_GGA_XC_B97_3 (LibxcFunc attribute) HYB_GGA_XC_B97_K (LibxcFunc attribute) HYB_GGA_XC_BHANDH (LibxcFunc attribute) HYB_GGA_XC_BHANDHLYP (LibxcFunc attribute) HYB_GGA_XC_CAM_B3LYP (LibxcFunc attribute) HYB_GGA_XC_CAMY_B3LYP (LibxcFunc attribute) HYB_GGA_XC_CAMY_BLYP (LibxcFunc attribute) HYB_GGA_XC_CAP0 (LibxcFunc attribute) HYB_GGA_XC_EDF2 (LibxcFunc attribute) HYB_GGA_XC_HJS_B88 (LibxcFunc attribute) HYB_GGA_XC_HJS_B97X (LibxcFunc attribute) HYB_GGA_XC_HJS_PBE (LibxcFunc attribute) HYB_GGA_XC_HJS_PBE_SOL (LibxcFunc attribute) HYB_GGA_XC_HPBEINT (LibxcFunc attribute) HYB_GGA_XC_HSE03 (LibxcFunc attribute) HYB_GGA_XC_HSE06 (LibxcFunc attribute) HYB_GGA_XC_LC_VV10 (LibxcFunc attribute) HYB_GGA_XC_LCY_BLYP (LibxcFunc attribute) HYB_GGA_XC_LCY_PBE (LibxcFunc attribute) HYB_GGA_XC_LRC_WPBE (LibxcFunc attribute) HYB_GGA_XC_LRC_WPBEH (LibxcFunc attribute) HYB_GGA_XC_MB3LYP_RC04 (LibxcFunc attribute) HYB_GGA_XC_mPW1K (LibxcFunc attribute) HYB_GGA_XC_mPW1PW (LibxcFunc attribute) HYB_GGA_XC_MPW3LYP (LibxcFunc attribute) HYB_GGA_XC_MPW3PW (LibxcFunc attribute) HYB_GGA_XC_MPWLYP1M (LibxcFunc attribute) HYB_GGA_XC_O3LYP (LibxcFunc attribute) HYB_GGA_XC_PBE0_13 (LibxcFunc attribute) HYB_GGA_XC_PBEH (LibxcFunc attribute) HYB_GGA_XC_REVB3LYP (LibxcFunc attribute) HYB_GGA_XC_SB98_1a (LibxcFunc attribute) HYB_GGA_XC_SB98_1b (LibxcFunc attribute) HYB_GGA_XC_SB98_1c (LibxcFunc attribute) HYB_GGA_XC_SB98_2a (LibxcFunc attribute) HYB_GGA_XC_SB98_2b (LibxcFunc attribute) HYB_GGA_XC_SB98_2c (LibxcFunc attribute) HYB_GGA_XC_TUNED_CAM_B3LYP (LibxcFunc attribute) HYB_GGA_XC_WB97 (LibxcFunc attribute) HYB_GGA_XC_WB97X (LibxcFunc attribute) HYB_GGA_XC_WB97X_D (LibxcFunc attribute) HYB_GGA_XC_WB97X_V (LibxcFunc attribute) HYB_GGA_XC_X3LYP (LibxcFunc attribute) HYB_MGGA_X_DLDF (LibxcFunc attribute) HYB_MGGA_X_MN12_SX (LibxcFunc attribute) HYB_MGGA_X_MN15 (LibxcFunc attribute) HYB_MGGA_X_MS2H (LibxcFunc attribute) HYB_MGGA_X_MVSH (LibxcFunc attribute) HYB_MGGA_X_SCAN0 (LibxcFunc attribute) HYB_MGGA_XC_B86B95 (LibxcFunc attribute) HYB_MGGA_XC_B88B95 (LibxcFunc attribute) HYB_MGGA_XC_BB1K (LibxcFunc attribute) HYB_MGGA_XC_M05 (LibxcFunc attribute) HYB_MGGA_XC_M05_2X (LibxcFunc attribute) HYB_MGGA_XC_M06 (LibxcFunc attribute) HYB_MGGA_XC_M06_2X (LibxcFunc attribute) HYB_MGGA_XC_M06_HF (LibxcFunc attribute) HYB_MGGA_XC_M08_HX (LibxcFunc attribute) HYB_MGGA_XC_M08_SO (LibxcFunc attribute) HYB_MGGA_XC_M11 (LibxcFunc attribute) HYB_MGGA_XC_MPW1B95 (LibxcFunc attribute) HYB_MGGA_XC_MPWB1K (LibxcFunc attribute) HYB_MGGA_XC_PW6B95 (LibxcFunc attribute) HYB_MGGA_XC_PW86B95 (LibxcFunc attribute) HYB_MGGA_XC_PWB6K (LibxcFunc attribute) HYB_MGGA_XC_REVTPSSH (LibxcFunc attribute) HYB_MGGA_XC_TPSSH (LibxcFunc attribute) HYB_MGGA_XC_WB97M_V (LibxcFunc attribute) HYB_MGGA_XC_X1B95 (LibxcFunc attribute) HYB_MGGA_XC_XB1K (LibxcFunc attribute) hybersten (PPModelModes attribute) HybridCellOptSet (class in pymatgen.io.cp2k.sets) HybridRelaxSet (class in pymatgen.io.cp2k.sets) HybridStaticSet (class in pymatgen.io.cp2k.sets) hyperplane_entries (ChemicalPotentialDiagram property) hyperplanes (ChemicalPotentialDiagram property)

I

I (Element attribute) IcetSQS (class in pymatgen.io.icet) icohp (CompleteCohp attribute) (IcohpValue attribute) (IcohpValue property) IcohpCollection (class in pymatgen.electronic_structure.cohp) (Icohplist attribute) icohpcollection (Icohplist property) Icohplist (class in pymatgen.io.lobster.outputs) (Icohplist attribute) icohplist (Icohplist property) ICOHPNeighborsInfo (class in pymatgen.io.lobster.lobsterenv) IcohpValue (class in pymatgen.electronic_structure.cohp) icohpvalue() (IcohpValue method) icohpvalue_orbital() (IcohpValue method) icsd_oxidation_states (ElementBase property) identify_potcar() (PotcarSingle method) identify_potcar_hash_based() (PotcarSingle method) idos (KpointOptProps attribute) (Vasprun attribute) ik (Unk attribute), [1] imaginary (Wavefunction attribute) IMolecule (class in pymatgen.core.structure) In (Element attribute) in_array_list() (in module pymatgen.symmetry.groups) in_coord_list() (in module pymatgen.util.coord) in_coord_list_pbc() (in module pymatgen.util.coord) in_plane_offset (Interface property) in_simplex() (Simplex method) InactiveDueCreditCollector (class in pymatgen.util.due) inc() (Section method) Incar (class in pymatgen.io.vasp.inputs) incar (VaspInput property) (VaspInputSet property) (Vasprun attribute) incar_updates (LobsterSet property) (MITMDSet property) (MPAbsorptionSet property) (MPHSEBSSet property) (MPMDSet property) (MPMetalRelaxSet property) (MPNMRSet property) (MPNonSCFSet property) (MPScanStaticSet property) (MPSOCSet property) (MPStaticSet property) (MVLElasticSet property) (MVLGBSet property) (MVLGWSet property) (MVLNPTMDSet property) (MVLScanRelaxSet property) (MVLSlabSet property) (VaspInputSet property) InchiMolAtomMapper (class in pymatgen.analysis.molecule_matcher) inclvkb (ExcHamiltonian property) ind_zero_freq() (PhononDos method) index (ConnectedSite attribute) indices_from_symbol() (SiteCollection method) indices_separate() (Plane method) infer_openff_mol() (in module pymatgen.io.openff) info (AtomicMetadata attribute), [1] (GaussianTypeOrbitalBasisSet attribute), [1] (GthPotential attribute) (StructureEnvironments.NeighborsSet property) info_dict (LibxcFunc property) info_lines (Lobsterout attribute) info_orthonormalization (Lobsterout attribute) infos_on_basis_set() (BasisSetReader method) infos_on_system (FiestaInput property) inherit_incar (MatPESStaticSet attribute) (MPAbsorptionSet attribute) (MPNMRSet attribute) (MPNonSCFSet attribute) (MPScanStaticSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) (MVLGWSet attribute) (VaspInputSet attribute) init_3points() (Plane method) init_neighbors_sets() (StructureEnvironments method) initial_charges (AimsOutHeaderChunk property) initial_comp (ConversionElectrode property) initial_comp_formula (ConversionElectrode attribute) initial_lattice (AimsOutCalcChunk property) (AimsOutHeaderChunk property) initial_magnetic_moments (AimsOutHeaderChunk property) initial_structure (AimsOutCalcChunk property) (AimsOutHeaderChunk property) (AimsOutput property) inputfile (BaseLammpsGenerator attribute) InputFile (class in pymatgen.io.core) InputGenerator (class in pymatgen.io.core) InputSet (class in pymatgen.io.core) InputVariable (class in pymatgen.io.abinit.variable) insert() (Molecule method) (Section method) (Structure method) insert_node() (MoleculeGraph method) (StructureGraph method) InsertionElectrode (class in pymatgen.apps.battery.insertion_battery) InsertionVoltagePair (class in pymatgen.apps.battery.insertion_battery) InsertSitesTransformation (class in pymatgen.transformations.site_transformations) install_software() (in module pymatgen.cli.pmg_config) int_number (SpaceGroup attribute) integer (AdditionalConditionInt attribute) integrated_absolute_spin_density (AirssProvider property) (AirssTITL attribute) integrated_spin_density (AirssProvider property) (AirssTITL attribute) Interface (class in pymatgen.core.interface) InterfacialReactivity (class in pymatgen.analysis.interface_reactions) internal_energy() (PhononDos method) InternalStrainTensor (class in pymatgen.analysis.piezo_sensitivity) international_monoclinic (VaspInputSet attribute) interpolate() (IStructure method) inv (SquareTensor property) inv_matrix (Lattice property) invdist() (NormalizedAngleDistanceNbSetWeight static method) inverse (AbstractTransformation property) (ChargedCellTransformation property) (DeformStructureTransformation property) (JonesFaithfulTransformation property) (RotationTransformation property) (SubstitutionTransformation property) (SupercellTransformation property) (SymmOp property) (TranslateSitesTransformation property) inverse_smootherstep() (RatioFunction method) inverse_smoothstep() (RatioFunction method) inversion() (SymmOp static method) inversion_op (PointGroupAnalyzer attribute) invndist() (NormalizedAngleDistanceNbSetWeight method) Ion (class in pymatgen.core.ion) (class in pymatgen.io.res) ion_ioncell_relax_input() (in module pymatgen.io.abinit.inputs) ion_or_solid_comp_object() (in module pymatgen.analysis.pourbaix_diagram) IonEntry (class in pymatgen.analysis.pourbaix_diagram) ionic_element_list (MoleculeStructureComparator attribute) ionic_radii (ElementBase property) ionic_radius (Species property) ionic_steps (Oszicar attribute) (Vasprun attribute) ionization_energies (Element attribute) (ElementBase attribute) ionization_energy (ElementBase property) IONMOV_DEFAULT (RelaxationMethod attribute) ions (ResSFAC attribute) Ir (Element attribute) IRDielectricTensor (class in pymatgen.phonon.ir_spectra) is_0d (ConnectedComponent property) is_1d (ConnectedComponent property)

is_2d (ConnectedComponent property) is_3d (ConnectedComponent property) is_3d_periodic (IStructure property) (Lattice property) is_a_valid_coordination_geometry() (AllCoordinationGeometries method) is_actinoid (ElementBase property) is_alkali (ElementBase property) is_alkaline (ElementBase property) is_anion_cation_bond() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) is_block_key() (AdfKey method) is_bonded() (CovalentBond static method) is_c_kind (LibxcFunc property) is_chalcogen (ElementBase property) is_close_to() (ChemicalEnvironments method) (DetailedVoronoiContainer method) is_complete() (PseudoTable method) is_converged() (WorkFunctionAnalyzer method) is_coord_subset() (in module pymatgen.util.coord) is_coord_subset_pbc() (in module pymatgen.util.coord) (in module pymatgen.util.coord_cython) is_element (Composition property) (Entry property) is_failed (AdfOutput attribute) is_fit_to_structure() (Tensor method) (TensorCollection method) is_gga_family (LibxcFunc property) is_ground_state() (EntrySet method) is_halogen (ElementBase property) is_hexagonal() (Lattice method) is_homogeneous (KSampling property) is_hubbard (Cp2kOutput property) (Vasprun property) is_hyb_gga_family (LibxcFunc property) is_hyb_mgga_family (LibxcFunc property) is_implemented() (CoordinationGeometry method) is_in_list() (Plane method) is_in_plane() (Plane method) is_independent() (Deformation method) is_internal_crash (AdfOutput attribute) is_jahn_teller_active() (JahnTellerAnalyzer method) is_k_kind (LibxcFunc property) is_lanthanoid (ElementBase property) is_laue() (SpacegroupAnalyzer method) is_lda_family (LibxcFunc property) is_magnetic (CollinearMagneticStructureAnalyzer property) is_md (AimsOutHeaderChunk property) is_metal (Cp2kOutput property) (ElementBase property) (MVLGBSet attribute) is_metal() (BandStructure method) is_metallic (AimsOutCalcChunk property) is_metalloid (ElementBase property) is_mgga_family (LibxcFunc property) is_molecule (Cp2kOutput property) is_noble_gas (ElementBase property) is_noncollinear (Unk attribute), [1] is_numeric() (in module pymatgen.io.adf) is_one_to_many (AbstractTransformation property) (AddAdsorbateTransformation property) (DisorderOrderedTransformation property) (DopingTransformation property) (EnumerateStructureTransformation property) (MagOrderingTransformation property) (MultipleSubstitutionTransformation property) (OrderDisorderedStructureTransformation property) (PartialRemoveSitesTransformation property) (PartialRemoveSpecieTransformation property) (RadialSiteDistortionTransformation property) (SQSTransformation property) (SubstituteSurfaceSiteTransformation property) (SubstitutionPredictorTransformation property) (SuperTransformation property) is_ordered (Site property) (SiteCollection property) is_orthogonal (Lattice property) is_parallel() (TEMCalculator method) is_pcm (GaussianOutput attribute) is_periodic (ConnectedComponent property) is_periodic_image() (PeriodicSite method) is_polar() (Slab method) is_post_transition_metal (ElementBase property) is_quadrupolar (ElementBase property) is_radioactive (ElementBase property) is_rare_earth (ElementBase property) is_rare_earth_metal (ElementBase property) is_redox_active_intercalation() (in module pymatgen.apps.battery.analyzer) is_relaxation (AimsOutHeaderChunk property) is_restart_from_projection (Lobsterout attribute) is_rotation() (SquareTensor method) is_same_plane_as() (Plane method) is_same_vectors() (in module pymatgen.analysis.interfaces.zsl) is_spin (GaussianOutput attribute) (Vasprun property) is_spin_polarized (BandStructure attribute) (Cohpcar attribute) (Doscar attribute) (Doscar property) (Fatband attribute) (IcohpCollection attribute) (IcohpCollection property) (Icohplist attribute) (IcohpValue property) (LMTOCopl attribute) (NciCobiList attribute) (VolumetricData attribute) is_stopped (Outcar attribute) is_subgroup() (SymmetryGroup method) is_super_electrode() (ConversionElectrode method) is_supergroup() (SymmetryGroup method) is_symmetric() (Slab method) (Tensor method) (TensorCollection method) is_transition_metal (ElementBase property) is_valid (PotcarSingle property) is_valid() (SiteCollection method) is_valid_bibtex() (in module pymatgen.util.provenance) is_valid_op() (PointGroupAnalyzer method) is_valid_symbol() (ElementBase static method) is_voigt_symmetric() (Tensor method) (TensorCollection method) is_x_kind (LibxcFunc property) is_xc_kind (LibxcFunc property) IsayevNN (class in pymatgen.analysis.local_env) isclose() (SOCSpillage static method) IsingModel (class in pymatgen.analysis.energy_models) isite (AbstractEnvironmentNode property) ismear (DielectricFunctionCalculator attribute) (LobsterSet attribute) isnc (BasicAbinitInput property) (BasicMultiDataset property) (Pseudo property) isomorphic_to() (MoleculeGraph method) IsomorphismMolAtomMapper (class in pymatgen.analysis.molecule_matcher) isotopes (MPNMRSet attribute) ispaw (BasicAbinitInput property) (BasicMultiDataset property) (Pseudo property) ispin (DielectricFunctionCalculator attribute) (Eigenval attribute) IStructure (class in pymatgen.core.structure) isym (LobsterSet attribute) itdensities (Doscar attribute) (Doscar property) items() (TensorMapping method) iterative_symmetrize() (in module pymatgen.symmetry.analyzer) IUCr_symbol (CoordinationGeometry property) IUCr_symbol_str (CoordinationGeometry property) iupac_formula (Composition property) iupac_ordering (ElementBase property) IUPAC_symbol (CoordinationGeometry property) IUPAC_symbol_str (CoordinationGeometry property)

J

j (Orbital attribute) JahnTellerAnalyzer (class in pymatgen.analysis.magnetism.jahnteller) JarvisAtomsAdaptor (class in pymatgen.io.jarvis) jimage (ConnectedSite attribute)

jit() (in module pymatgen.util.numba) JmolNN (class in pymatgen.analysis.local_env) JonesFaithfulTransformation (class in pymatgen.symmetry.settings) jump_to_header() (in module pymatgen.io.qchem.outputs)

K

K (Element attribute) k2d() (AimsInputGenerator method) k_point_density (BandStructureSetGenerator attribute), [1] (GWSetGenerator attribute), [1] k_point_weights (AimsOutCalcChunk property) (AimsOutHeaderChunk property) k_points (AimsOutCalcChunk property) (AimsOutHeaderChunk property) k_product (MVLGBSet attribute) (MVLSlabSet attribute) k_reuss (ElasticTensor property) k_voigt (ElasticTensor property) k_vrh (ElasticTensor property) kabsch() (KabschMatcher static method) KabschMatcher (class in pymatgen.analysis.molecule_matcher) kappa (ChemicalShielding.MarylandNotation attribute) keep_stages (BaseLammpsGenerator attribute), [1] key (AdfKey property) keyPressEvent() (MultiStructuresInteractorStyle method) (StructureInteractorStyle method) Keyword (class in pymatgen.io.cp2k.inputs) keyword_line() (GulpIO static method) KeywordList (class in pymatgen.io.cp2k.inputs) keywords (PotcarSingle attribute) Kind (class in pymatgen.io.cp2k.inputs) kpath (KPathBase property) KPathBase (class in pymatgen.symmetry.kpath) KPathLatimerMunro (class in pymatgen.symmetry.kpath) KPathSeek (class in pymatgen.symmetry.kpath) KPathSetyawanCurtarolo (class in pymatgen.symmetry.kpath) kpoint (AimsCube attribute), [1] Kpoint (class in pymatgen.electronic_structure.bandstructure) Kpoint_Set (class in pymatgen.io.cp2k.inputs) KpointOptProps (class in pymatgen.io.vasp.outputs) kpoints (BandStructure attribute) Kpoints (class in pymatgen.io.cp2k.inputs) (class in pymatgen.io.vasp.inputs)

kpoints (Eigenval attribute) (KpointOptProps attribute) (Report property) (VaspInput property) (VaspInputSet property) (Vasprun attribute) (Wavecar attribute) kpoints_array (Fatband attribute) kpoints_line_density (MPHSEBSSet attribute) (MPNonSCFSet attribute) kpoints_opt_props (Vasprun attribute) kpoints_updates (LobsterSet property) (MITMDSet property) (MPAbsorptionSet property) (MPHSEBSSet property) (MPMDSet property) (MPMetalRelaxSet property) (MPNMRSet property) (MPNonSCFSet property) (MPSOCSet property) (MPStaticSet property) (MVLGBSet property) (MVLGWSet property) (MVLNPTMDSet property) (MVLSlabSet property) (VaspInputSet property) kpoints_weight (Report property) kpoints_weights (Eigenval attribute) KpointSet (class in pymatgen.io.cp2k.inputs) KpointsSupportedModes (class in pymatgen.io.vasp.inputs) kpts (Kpoints property) Kr (Element attribute) kramers_kronig() (in module pymatgen.io.vasp.optics) KSampling (class in pymatgen.io.abinit.abiobjects) KSamplingModes (class in pymatgen.io.abinit.abiobjects) kweights (DielectricFunctionCalculator attribute)

L

l (Orbital attribute) (OrbitalDescription attribute) l2str() (in module pymatgen.io.abinit.pseudos) l_local (AbinitPseudo property) (NcAbinitPseudo property) (PawXmlSetup property) (Pseudo property) l_max (AbinitPseudo property) (NcAbinitPseudo property) (PawXmlSetup property) (Pseudo property) La (Element attribute) label (FreqUnits attribute) (Kpoint property) (Site property) (SlabEntry attribute) label_dict (Fatband attribute) label_index (HighSymmKpath property) label_points() (KPathLatimerMunro static method) label_symbol() (KPathLatimerMunro static method) label_termination() (in module pymatgen.core.interface) labels (DosSpin property) (ICOHPNeighborsInfo attribute) (InterfacialReactivity property) (SiteCollection property) LammpsBox (class in pymatgen.io.lammps.data) LammpsData (class in pymatgen.io.lammps.data) LammpsDump (class in pymatgen.io.lammps.outputs) LammpsInputFile (class in pymatgen.io.lammps.inputs) LammpsInputSet (class in pymatgen.io.lammps.sets) LammpsMinimization (class in pymatgen.io.lammps.generators) LammpsRun (class in pymatgen.io.lammps.inputs) LammpsRunner (class in pymatgen.io.lammps.utils) LammpsTemplateGen (class in pymatgen.io.lammps.inputs) lanthanoid (ElementType attribute) laplacian (CriticalPoint property) last_nneigh (LocalStructOrderParams property) latexify() (in module pymatgen.util.string) latexify_spacegroup() (in module pymatgen.util.string) lattice (AimsOutCalcChunk property) Lattice (class in pymatgen.core.lattice) lattice (Fatband attribute) (IStructure property) (KPathBase property) (Kpoint property) (PeriodicSite property) (ResProvider property) (Structure property) (WulffShape attribute) lattice_2_lmpbox() (in module pymatgen.io.lammps.data) lattice_from_abivars() (in module pymatgen.io.abinit.abiobjects) lattice_points_in_supercell() (in module pymatgen.util.coord) lattice_rec (BandStructure attribute) lattice_type (PWOutput property) lattice_velocities (Poscar attribute) (Poscar property) lcalcpol (MPScanStaticSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) (Outcar attribute) LDA_C_1D_CSC (LibxcFunc attribute) LDA_C_1D_LOOS (LibxcFunc attribute) LDA_C_2D_AMGB (LibxcFunc attribute) LDA_C_2D_PRM (LibxcFunc attribute) LDA_C_GL (LibxcFunc attribute) LDA_C_GOMBAS (LibxcFunc attribute) LDA_C_HL (LibxcFunc attribute) LDA_C_ML1 (LibxcFunc attribute) LDA_C_ML2 (LibxcFunc attribute) LDA_C_OB_PW (LibxcFunc attribute) LDA_C_OB_PZ (LibxcFunc attribute) LDA_C_PW (LibxcFunc attribute) LDA_C_PW_MOD (LibxcFunc attribute) LDA_C_PW_RPA (LibxcFunc attribute) LDA_C_PZ (LibxcFunc attribute) LDA_C_PZ_MOD (LibxcFunc attribute) LDA_C_RC04 (LibxcFunc attribute) LDA_C_RPA (LibxcFunc attribute) LDA_C_vBH (LibxcFunc attribute) LDA_C_VWN (LibxcFunc attribute) LDA_C_VWN_1 (LibxcFunc attribute) LDA_C_VWN_2 (LibxcFunc attribute) LDA_C_VWN_3 (LibxcFunc attribute) LDA_C_VWN_4 (LibxcFunc attribute) LDA_C_VWN_RPA (LibxcFunc attribute) LDA_C_WIGNER (LibxcFunc attribute) LDA_C_XALPHA (LibxcFunc attribute)

LDA_K_LP (LibxcFunc attribute) LDA_K_TF (LibxcFunc attribute) LDA_STATIC_DIEL (TaskType attribute) LDA_X (LibxcFunc attribute) LDA_X_1D (LibxcFunc attribute) LDA_X_2D (LibxcFunc attribute) LDA_XC_KSDT (LibxcFunc attribute) LDA_XC_TETER93 (LibxcFunc attribute) LDA_XC_ZLP (LibxcFunc attribute) LDOS (class in pymatgen.io.cp2k.inputs) LDos (class in pymatgen.io.feff.outputs) leftButtonPressEvent() (StructureInteractorStyle method) leftButtonReleaseEvent() (StructureInteractorStyle method) length (CovalentBond property) Length (in module pymatgen.core.units) lengths (Lattice property) lepsilon (MPScanStaticSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) (Outcar attribute) Li (Element attribute) library_line() (GulpIO static method) LibxcFunc (class in pymatgen.core.libxcfunc) LIGANDS_ARRANGEMENT (AbstractEnvironmentNode attribute) LightStructureEnvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments) LightStructureEnvironments.NeighborsSet (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments) lims (ChemicalPotentialDiagram property) linden (PPModelModes attribute) line_intersection() (Simplex method) Line_mode (KpointsSupportedModes attribute) linear_add() (VolumetricData method) linear_slice() (VolumetricData method) LinearAssignment (class in pymatgen.optimization.linear_assignment) linearly_equidistant() (CNBiasNbSetWeight class method) LineLocator (class in pymatgen.io.pwmat.inputs) lines (AimsOutChunk attribute), [1] (AimsOutHeaderChunk attribute) link0 (GaussianOutput attribute) link_marked_atoms() (FunctionalGroupExtractor method) linked_against (AimsOutHeaderChunk property) liquid_range (Element attribute) (ElementBase attribute) list_dict_grosspop (Grosspop attribute) list_icohps (ICOHPNeighborsInfo attribute) LIST_KEYWORDS (Lobsterin attribute) list_prediction() (SubstitutionPredictor method) ListLocator (class in pymatgen.io.pwmat.inputs) lll_inverse (Lattice property) lll_mapping (Lattice property) lll_matrix (Lattice property) lll_reduce (SlabGenerator attribute) lmax (GaussianTypeOrbitalBasisSet attribute), [1] lmin (GaussianTypeOrbitalBasisSet attribute), [1] LMTOCopl (class in pymatgen.io.lmto) LMTOCtrl (class in pymatgen.io.lmto) load() (InactiveDueCreditCollector method) load_data() (BorgQueen method) lobster_version (Lobsterout attribute) LobsterBandStructureSymmLine (class in pymatgen.electronic_structure.bandstructure) LobsterCompleteDos (class in pymatgen.electronic_structure.dos) Lobsterin (class in pymatgen.io.lobster.inputs) LobsterLightStructureEnvironments (class in pymatgen.io.lobster.lobsterenv) LobsterMatrices (class in pymatgen.io.lobster.outputs) LobsterNeighbors (class in pymatgen.io.lobster.lobsterenv) Lobsterout (class in pymatgen.io.lobster.outputs) LobsterSet (class in pymatgen.io.vasp.sets) LocalGeometryFinder (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder) localopt() (BabelMolAdaptor method) LocalStructOrderParams (class in pymatgen.analysis.local_env) locate_all_lines() (LineLocator static method) (ListLocator static method) lockxyz (ExcitingInput attribute) (ExcitingInput property) Locpot (class in pymatgen.io.vasp.outputs) locpot_along_c (WorkFunctionAnalyzer attribute) loewdin (Charge attribute) Loewdin (Charge property) long_name (Element attribute) (ElementBase attribute) long_v() (ElasticTensor method) lorentzian() (in module pymatgen.core.spectrum) lower_and_check_unique() (in module pymatgen.io.qchem.utils) lowest_energy_structure (OrderDisorderedStructureTransformation property) Lr (Element attribute) lri (BasisInfo attribute), [1] Lu (Element attribute) Lv (Element attribute)

M

MadelungEnergies (class in pymatgen.io.lobster.outputs) madelungenergies_loewdin (MadelungEnergies attribute) madelungenergies_Loewdin (MadelungEnergies property) madelungenergies_loewdin (SitePotential attribute) madelungenergies_Loewdin (SitePotential property) madelungenergies_mulliken (MadelungEnergies attribute) madelungenergies_Mulliken (MadelungEnergies property) madelungenergies_mulliken (SitePotential attribute) madelungenergies_Mulliken (SitePotential property) mae() (PhononDos method) mag_type (KPathLatimerMunro property) magmom (AimsOutCalcChunk property) Magmom (class in pymatgen.electronic_structure.core) magmom (MPSOCSet attribute) magmoms (CollinearMagneticStructureAnalyzer property) magnetic_deformation() (in module pymatgen.analysis.magnetism.analyzer) magnetic_species_and_magmoms (CollinearMagneticStructureAnalyzer property) MagneticDeformation (class in pymatgen.analysis.magnetism.analyzer) MagneticSpaceGroup (class in pymatgen.symmetry.maggroups) MagneticStructureEnumerator (class in pymatgen.analysis.magnetism.analyzer) magnetization (Outcar attribute) MagOrderingTransformation (class in pymatgen.transformations.advanced_transformations) MagOrderParameterConstraint (class in pymatgen.transformations.advanced_transformations) MagSymmOp (class in pymatgen.core.operations) mAh (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) main() (in module pymatgen.cli.feff_plot_cross_section) (in module pymatgen.cli.feff_plot_dos) (in module pymatgen.cli.get_environment) (in module pymatgen.cli.pmg) make3d() (BabelMolAdaptor method) make_full_bse_densities_folder() (FiestaInput static method) make_movie() (in module pymatgen.vis.structure_vtk) make_supercell() (Structure method) make_supergraph() (ConnectedComponent method) (in module pymatgen.analysis.chemenv.connectivity.connected_components) make_symmetric_matrix_from_upper_tri() (in module pymatgen.util.num) make_yaml() (CorrectionCalculator method) mandatory_response_fields (OptimadeRester attribute) ManualEnergyAdjustment (class in pymatgen.entries.computed_entries) maps (ForceField attribute) maps_and_surfaces() (DetailedVoronoiContainer method) maps_and_surfaces_bounded() (DetailedVoronoiContainer method) maryland_values (ChemicalShielding property) Mass (in module pymatgen.core.units) mass_charge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) mass_discharge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) masses (Dynmat property) (ForceField attribute) mat_id_dict (VampireCaller attribute) mat_name (VampireCaller attribute) match() (BruteForceOrderMatcher method) (GeneticOrderMatcher method) (HungarianOrderMatcher method) (KabschMatcher method) match_area (ZSLMatch property) match_transformation (ZSLMatch property) matches() (IStructure method) matches_ordering() (CollinearMagneticStructureAnalyzer method) material_formula (Xmu property) MaterialsProject2020Compatibility (class in pymatgen.entries.compatibility) MaterialsProjectAqueousCompatibility (class in pymatgen.entries.compatibility) MaterialsProjectCompatibility (class in pymatgen.entries.compatibility) MaterialsProjectDFTMixingScheme (class in pymatgen.entries.mixing_scheme) MatPESStaticSet (class in pymatgen.io.vasp.sets) matrix (Lattice property) matrixTimesVector() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) max_connectivity (VoronoiConnectivity property) max_delta_volume (AbstractElectrode property) max_deviation (Bandoverlaps attribute) max_electronegativity() (MolecularOrbitals method) max_force (RelaxSetGenerator attribute), [1] max_freq() (PhononBandStructure method) max_ion_insertion (BatteryAnalyzer property) max_ion_removal (BatteryAnalyzer property) max_len (CifBlock attribute) max_oxidation_state (ElementBase property) max_phfreq (IRDielectricTensor property) max_spline_jump() (EnergyTrend method) max_spline_jumps() (Polarization method) max_voltage (AbstractElectrode property) max_voltage_step (AbstractElectrode property) Mc (Element attribute) mcl() (KPathSetyawanCurtarolo method) mclc1() (KPathSetyawanCurtarolo method) mclc2() (KPathSetyawanCurtarolo method) mclc3() (KPathSetyawanCurtarolo method) mclc4() (KPathSetyawanCurtarolo method) mclc5() (KPathSetyawanCurtarolo method) Mcsqs (class in pymatgen.io.atat) Md (Element attribute) md() (LammpsRun class method) md5() (Pseudo method) md5_computed_file_hash (PotcarSingle property) md5_header_hash (PotcarSingle property) md_data (Vasprun attribute) md_n_steps (Vasprun property) me_imag (WSWQ attribute), [1] me_real (WSWQ attribute), [1] mean_estimator() (CSMFiniteRatioFunction method) (CSMInfiniteRatioFunction method) mean_stress (Stress property) mehring_values (ChemicalShielding property) melting_point (Element attribute) (ElementBase attribute) Memory (in module pymatgen.core.units) mendeleev_no (Element attribute) (ElementBase attribute) merge_sites() (Structure method) merge_stages() (LammpsInputFile method) mesh (RadialFunction attribute) metadata (AimsOutput property) metadata_summary (AimsOutHeaderChunk property) metal (ElementType attribute) metal_edge_extender() (in module pymatgen.analysis.local_env) metalloid (ElementType attribute) method (RelaxSetGenerator attribute), [1] metric_tensor (Lattice property) mft_t (VampireCaller attribute) Mg (Element attribute) MGGA_C_BC95 (LibxcFunc attribute) MGGA_C_CC06 (LibxcFunc attribute) MGGA_C_CS (LibxcFunc attribute) MGGA_C_DLDF (LibxcFunc attribute) MGGA_C_M05 (LibxcFunc attribute) MGGA_C_M05_2X (LibxcFunc attribute) MGGA_C_M06 (LibxcFunc attribute) MGGA_C_M06_2X (LibxcFunc attribute) MGGA_C_M06_HF (LibxcFunc attribute) MGGA_C_M06_L (LibxcFunc attribute) MGGA_C_M08_HX (LibxcFunc attribute) MGGA_C_M08_SO (LibxcFunc attribute) MGGA_C_M11 (LibxcFunc attribute) MGGA_C_M11_L (LibxcFunc attribute) MGGA_C_MN12_L (LibxcFunc attribute) MGGA_C_MN12_SX (LibxcFunc attribute) MGGA_C_MN15 (LibxcFunc attribute) MGGA_C_MN15_L (LibxcFunc attribute) MGGA_C_PKZB (LibxcFunc attribute) MGGA_C_REVTPSS (LibxcFunc attribute) MGGA_C_SCAN (LibxcFunc attribute) MGGA_C_TPSS (LibxcFunc attribute) MGGA_C_TPSSLOC (LibxcFunc attribute) MGGA_C_VSXC (LibxcFunc attribute) MGGA_X_2D_PRHG07 (LibxcFunc attribute) MGGA_X_2D_PRHG07_PRP10 (LibxcFunc attribute) MGGA_X_BJ06 (LibxcFunc attribute) MGGA_X_BLOC (LibxcFunc attribute) MGGA_X_BR89 (LibxcFunc attribute) MGGA_X_GVT4 (LibxcFunc attribute) MGGA_X_LTA (LibxcFunc attribute) MGGA_X_M05 (LibxcFunc attribute) MGGA_X_M05_2X (LibxcFunc attribute) MGGA_X_M06 (LibxcFunc attribute) MGGA_X_M06_2X (LibxcFunc attribute) MGGA_X_M06_HF (LibxcFunc attribute) MGGA_X_M06_L (LibxcFunc attribute) MGGA_X_M08_HX (LibxcFunc attribute) MGGA_X_M08_SO (LibxcFunc attribute) MGGA_X_M11 (LibxcFunc attribute) MGGA_X_M11_L (LibxcFunc attribute) MGGA_X_MBEEF (LibxcFunc attribute) MGGA_X_MBEEFVDW (LibxcFunc attribute) MGGA_X_MK00 (LibxcFunc attribute) MGGA_X_MK00B (LibxcFunc attribute) MGGA_X_MN12_L (LibxcFunc attribute) MGGA_X_MN15_L (LibxcFunc attribute) MGGA_X_MODTPSS (LibxcFunc attribute) MGGA_X_MS0 (LibxcFunc attribute) MGGA_X_MS1 (LibxcFunc attribute) MGGA_X_MS2 (LibxcFunc attribute) MGGA_X_MVS (LibxcFunc attribute) MGGA_X_PKZB (LibxcFunc attribute) MGGA_X_REVTPSS (LibxcFunc attribute) MGGA_X_RPP09 (LibxcFunc attribute) MGGA_X_SCAN (LibxcFunc attribute) MGGA_X_TAU_HCTH (LibxcFunc attribute) MGGA_X_TB09 (LibxcFunc attribute) MGGA_X_TPSS (LibxcFunc attribute) MGGA_XC_B97M_V (LibxcFunc attribute) MGGA_XC_OTPSS_D (LibxcFunc attribute) MGGA_XC_TPSSLYP1W (LibxcFunc attribute) MGGA_XC_ZLP (LibxcFunc attribute) Mgrid (class in pymatgen.io.cp2k.inputs) micro_pyawk() (in module pymatgen.util.io_utils) miller_area (WulffShape attribute) miller_area_dict (WulffShape property) miller_energy_dict (WulffShape property) miller_index (SlabEntry attribute) (SlabGenerator attribute) miller_index_from_sites() (in module pymatgen.core.surface) miller_list (WulffShape attribute) min_entries (PatchedPhaseDiagram attribute) min_freq() (PhononBandStructure method) min_oxidation_state (ElementBase property) min_slab_size (SlabGenerator attribute) min_vac_size (SlabGenerator attribute) min_voltage (AbstractElectrode property) mineral_hardness (Element attribute) (ElementBase attribute) minimize_matrix() (EwaldMinimizer method) minimized_sum (EwaldMinimizer property) minimum (InterfacialReactivity property) minimum_geometries() (ChemicalEnvironments method) minimum_geometry() (ChemicalEnvironments method) MinimumDistanceNN (class in pymatgen.analysis.local_env) MinimumOKeeffeNN (class in pymatgen.analysis.local_env) MinimumVIRENN (class in pymatgen.analysis.local_env) MITAqueousCompatibility (class in pymatgen.entries.compatibility) MITCompatibility (class in pymatgen.entries.compatibility) MITMDSet (class in pymatgen.io.vasp.sets) MITNEBSet (class in pymatgen.io.vasp.sets) MITRelaxSet (class in pymatgen.io.vasp.sets) Mn (Element attribute) Mo (Element attribute) MO_coefficients (GaussianOutput attribute) MO_Cubes (class in pymatgen.io.cp2k.inputs) MOCubes (class in pymatgen.io.cp2k.inputs) mode (MPAbsorptionSet attribute) (MPHSEBSSet attribute) (MPNMRSet attribute) (MPNonSCFSet attribute) (MVLGWSet attribute) (Smearing property) ModelDielectricFunction (class in pymatgen.io.abinit.abiobjects) MODELS (EOS attribute) modify_dft_print_iters() (DftSet method) module pymatgen, [1] pymatgen.alchemy pymatgen.alchemy.filters pymatgen.alchemy.materials pymatgen.alchemy.transmuters pymatgen.analysis pymatgen.analysis.adsorption pymatgen.analysis.bond_dissociation pymatgen.analysis.bond_valence pymatgen.analysis.chemenv pymatgen.analysis.chemenv.connectivity pymatgen.analysis.chemenv.connectivity.connected_components pymatgen.analysis.chemenv.connectivity.connectivity_finder pymatgen.analysis.chemenv.connectivity.environment_nodes pymatgen.analysis.chemenv.connectivity.structure_connectivity pymatgen.analysis.chemenv.coordination_environments pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies pymatgen.analysis.chemenv.coordination_environments.coordination_geometries pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder pymatgen.analysis.chemenv.coordination_environments.structure_environments pymatgen.analysis.chemenv.coordination_environments.voronoi pymatgen.analysis.chemenv.utils pymatgen.analysis.chemenv.utils.chemenv_config pymatgen.analysis.chemenv.utils.chemenv_errors pymatgen.analysis.chemenv.utils.coordination_geometry_utils pymatgen.analysis.chemenv.utils.defs_utils pymatgen.analysis.chemenv.utils.func_utils pymatgen.analysis.chemenv.utils.graph_utils pymatgen.analysis.chemenv.utils.math_utils pymatgen.analysis.chemenv.utils.scripts_utils pymatgen.analysis.chempot_diagram pymatgen.analysis.cost pymatgen.analysis.diffraction pymatgen.analysis.diffraction.core pymatgen.analysis.diffraction.neutron pymatgen.analysis.diffraction.tem pymatgen.analysis.diffraction.xrd pymatgen.analysis.dimensionality pymatgen.analysis.disorder pymatgen.analysis.elasticity pymatgen.analysis.elasticity.elastic pymatgen.analysis.elasticity.strain pymatgen.analysis.elasticity.stress pymatgen.analysis.energy_models pymatgen.analysis.eos pymatgen.analysis.ewald pymatgen.analysis.excitation pymatgen.analysis.ferroelectricity pymatgen.analysis.ferroelectricity.polarization pymatgen.analysis.fragmenter pymatgen.analysis.functional_groups pymatgen.analysis.gb pymatgen.analysis.gb.grain pymatgen.analysis.graphs pymatgen.analysis.hhi pymatgen.analysis.interface_reactions pymatgen.analysis.interfaces pymatgen.analysis.interfaces.coherent_interfaces pymatgen.analysis.interfaces.substrate_analyzer pymatgen.analysis.interfaces.zsl pymatgen.analysis.local_env pymatgen.analysis.magnetism pymatgen.analysis.magnetism.analyzer pymatgen.analysis.magnetism.heisenberg pymatgen.analysis.magnetism.jahnteller pymatgen.analysis.molecule_matcher pymatgen.analysis.molecule_structure_comparator pymatgen.analysis.nmr pymatgen.analysis.phase_diagram pymatgen.analysis.piezo pymatgen.analysis.piezo_sensitivity pymatgen.analysis.pourbaix_diagram pymatgen.analysis.prototypes pymatgen.analysis.quasiharmonic pymatgen.analysis.quasirrho pymatgen.analysis.reaction_calculator pymatgen.analysis.solar pymatgen.analysis.solar.slme pymatgen.analysis.structure_analyzer pymatgen.analysis.structure_matcher pymatgen.analysis.structure_prediction pymatgen.analysis.structure_prediction.dopant_predictor pymatgen.analysis.structure_prediction.substitution_probability pymatgen.analysis.structure_prediction.substitutor pymatgen.analysis.structure_prediction.volume_predictor pymatgen.analysis.surface_analysis pymatgen.analysis.thermochemistry pymatgen.analysis.topological pymatgen.analysis.topological.spillage pymatgen.analysis.transition_state pymatgen.analysis.wulff pymatgen.analysis.xas pymatgen.analysis.xas.spectrum pymatgen.analysis.xps pymatgen.apps pymatgen.apps.battery pymatgen.apps.battery.analyzer pymatgen.apps.battery.battery_abc pymatgen.apps.battery.conversion_battery pymatgen.apps.battery.insertion_battery pymatgen.apps.battery.plotter pymatgen.apps.borg pymatgen.apps.borg.hive pymatgen.apps.borg.queen pymatgen.cli pymatgen.cli.feff_plot_cross_section pymatgen.cli.feff_plot_dos pymatgen.cli.get_environment pymatgen.cli.pmg pymatgen.cli.pmg_analyze pymatgen.cli.pmg_config pymatgen.cli.pmg_plot pymatgen.cli.pmg_potcar pymatgen.cli.pmg_structure pymatgen.command_line pymatgen.command_line.bader_caller pymatgen.command_line.chargemol_caller pymatgen.command_line.critic2_caller pymatgen.command_line.enumlib_caller pymatgen.command_line.gulp_caller pymatgen.command_line.mcsqs_caller pymatgen.command_line.vampire_caller pymatgen.core pymatgen.core.bonds pymatgen.core.composition pymatgen.core.interface pymatgen.core.ion pymatgen.core.lattice pymatgen.core.libxcfunc pymatgen.core.molecular_orbitals pymatgen.core.operations pymatgen.core.periodic_table pymatgen.core.sites pymatgen.core.spectrum pymatgen.core.structure pymatgen.core.surface pymatgen.core.tensors pymatgen.core.trajectory pymatgen.core.units pymatgen.core.xcfunc pymatgen.electronic_structure pymatgen.electronic_structure.bandstructure pymatgen.electronic_structure.boltztrap pymatgen.electronic_structure.cohp pymatgen.electronic_structure.core pymatgen.electronic_structure.dos pymatgen.electronic_structure.plotter pymatgen.entries pymatgen.entries.compatibility pymatgen.entries.computed_entries pymatgen.entries.correction_calculator pymatgen.entries.entry_tools pymatgen.entries.exp_entries pymatgen.entries.mixing_scheme pymatgen.ext pymatgen.ext.cod pymatgen.ext.matproj pymatgen.ext.matproj_legacy pymatgen.ext.optimade pymatgen.io pymatgen.io.abinit pymatgen.io.abinit.abiobjects pymatgen.io.abinit.abitimer pymatgen.io.abinit.inputs pymatgen.io.abinit.netcdf pymatgen.io.abinit.pseudos pymatgen.io.abinit.variable pymatgen.io.adf pymatgen.io.aims pymatgen.io.aims.inputs pymatgen.io.aims.outputs pymatgen.io.aims.parsers pymatgen.io.aims.sets pymatgen.io.aims.sets.base pymatgen.io.aims.sets.bs pymatgen.io.aims.sets.core pymatgen.io.ase pymatgen.io.atat pymatgen.io.babel pymatgen.io.cif pymatgen.io.common pymatgen.io.core pymatgen.io.cp2k pymatgen.io.cp2k.inputs pymatgen.io.cp2k.outputs pymatgen.io.cp2k.sets pymatgen.io.cp2k.utils pymatgen.io.cssr pymatgen.io.exciting pymatgen.io.exciting.inputs pymatgen.io.feff pymatgen.io.feff.inputs pymatgen.io.feff.outputs pymatgen.io.feff.sets pymatgen.io.fiesta pymatgen.io.gaussian pymatgen.io.icet pymatgen.io.jarvis pymatgen.io.lammps pymatgen.io.lammps.data pymatgen.io.lammps.generators pymatgen.io.lammps.inputs pymatgen.io.lammps.outputs pymatgen.io.lammps.sets pymatgen.io.lammps.utils pymatgen.io.lmto pymatgen.io.lobster pymatgen.io.lobster.inputs pymatgen.io.lobster.lobsterenv pymatgen.io.lobster.outputs pymatgen.io.nwchem pymatgen.io.openff pymatgen.io.packmol pymatgen.io.phonopy pymatgen.io.prismatic pymatgen.io.pwmat pymatgen.io.pwmat.inputs pymatgen.io.pwmat.outputs pymatgen.io.pwscf pymatgen.io.qchem pymatgen.io.qchem.inputs pymatgen.io.qchem.outputs pymatgen.io.qchem.sets pymatgen.io.qchem.utils pymatgen.io.res pymatgen.io.shengbte pymatgen.io.template pymatgen.io.vasp pymatgen.io.vasp.help pymatgen.io.vasp.inputs pymatgen.io.vasp.optics pymatgen.io.vasp.outputs pymatgen.io.vasp.sets pymatgen.io.wannier90 pymatgen.io.xcrysden pymatgen.io.xr pymatgen.io.xtb pymatgen.io.xtb.inputs pymatgen.io.xtb.outputs pymatgen.io.xyz pymatgen.io.zeopp pymatgen.optimization pymatgen.optimization.linear_assignment pymatgen.optimization.neighbors pymatgen.phonon pymatgen.phonon.bandstructure pymatgen.phonon.dos pymatgen.phonon.gruneisen pymatgen.phonon.ir_spectra pymatgen.phonon.plotter pymatgen.phonon.thermal_displacements pymatgen.symmetry pymatgen.symmetry.analyzer pymatgen.symmetry.bandstructure pymatgen.symmetry.groups pymatgen.symmetry.kpath pymatgen.symmetry.maggroups pymatgen.symmetry.settings pymatgen.symmetry.site_symmetries pymatgen.symmetry.structure pymatgen.transformations pymatgen.transformations.advanced_transformations pymatgen.transformations.site_transformations pymatgen.transformations.standard_transformations pymatgen.transformations.transformation_abc pymatgen.util pymatgen.util.coord pymatgen.util.coord_cython pymatgen.util.due pymatgen.util.graph_hashing pymatgen.util.io_utils pymatgen.util.num pymatgen.util.numba pymatgen.util.plotting pymatgen.util.provenance pymatgen.util.string pymatgen.util.testing pymatgen.util.testing.aims pymatgen.util.typing pymatgen.vis pymatgen.vis.plotters pymatgen.vis.structure_chemview pymatgen.vis.structure_vtk

mol_graph_from_openff_mol() (in module pymatgen.io.openff) mol_graph_to_openff_mol() (in module pymatgen.io.openff) molar_volume (Element attribute) (ElementBase attribute) molecular_orbital (GaussianOutput attribute) MolecularOrbitals (class in pymatgen.core.molecular_orbitals) Molecule (class in pymatgen.core.structure) molecule (FiestaInput property) (GaussianInput property) (NwInput property) (XYZ property) molecule_template() (QCInput static method) MoleculeGraph (class in pymatgen.analysis.graphs) MoleculeMatcher (class in pymatgen.analysis.molecule_matcher) molecules_allowed (BrunnerNNReal property) (BrunnerNNReciprocal property) (BrunnerNNRelative property) (CovalentBondNN property) (Critic2NN property) (CrystalNN property) (CutOffDictNN property) (EconNN property) (JmolNN property) (LobsterNeighbors property) (MinimumDistanceNN property) (MinimumOKeeffeNN property) (MinimumVIRENN property) (NearNeighbors property) (OpenBabelNN property) (VoronoiNN property) MoleculeStructureComparator (class in pymatgen.analysis.molecule_structure_comparator) MolGraphSplitError molopt (BasisInfo attribute), [1] Monkhorst (KpointsSupportedModes attribute) monkhorst (KSamplingModes attribute) monkhorst() (KSampling class method) monkhorst_automatic() (Kpoints class method) (KSampling class method) MonkhorstPack (ShiftMode attribute) monoclinic() (Lattice class method) monolayer_vs_BE() (SurfaceEnergyPlotter method) monte_carlo_sqs_structures() (IcetSQS method) MonteCarloRattleTransformation (class in pymatgen.transformations.advanced_transformations) mouseMoveEvent() (StructureInteractorStyle method) move_atoms (RelaxationMethod property) move_cell (RelaxationMethod property) move_to_other_side() (SlabGenerator method) Movement (class in pymatgen.io.pwmat.outputs) mp_symbol (AbstractEnvironmentNode property) (CoordinationGeometry property) MPAbsorptionSet (class in pymatgen.io.vasp.sets) MPEELSDictSet (class in pymatgen.io.feff.sets) MPELNESSet (class in pymatgen.io.feff.sets) MPEXAFSSet (class in pymatgen.io.feff.sets) MPEXELFSSet (class in pymatgen.io.feff.sets) MPHSEBSSet (class in pymatgen.io.vasp.sets) MPHSERelaxSet (class in pymatgen.io.vasp.sets) MPMDSet (class in pymatgen.io.vasp.sets) MPMetalRelaxSet (class in pymatgen.io.vasp.sets) MPNMRSet (class in pymatgen.io.vasp.sets) MPNonSCFSet (class in pymatgen.io.vasp.sets) MPRelaxSet (class in pymatgen.io.vasp.sets) MPRester (class in pymatgen.ext.matproj) MPRestError, [1] MPScanRelaxSet (class in pymatgen.io.vasp.sets) MPScanStaticSet (class in pymatgen.io.vasp.sets) MPSOCSet (class in pymatgen.io.vasp.sets) MPStaticSet (class in pymatgen.io.vasp.sets) MPXANESSet (class in pymatgen.io.feff.sets) MSONAtoms (class in pymatgen.io.ase) Mt (Element attribute) mu (Xmu property) mu0 (Xmu property) mu_so() (JahnTellerAnalyzer static method) mulliken (Charge attribute) Mulliken (Charge property) Mulliken_charges (GaussianOutput attribute) multi_job_string() (QCInput static method) MultiEntry (class in pymatgen.analysis.pourbaix_diagram) MultiGraphCycle (class in pymatgen.analysis.chemenv.utils.graph_utils) multiple_outputs_from_file() (QCOutput static method) MultipleSubstitutionTransformation (class in pymatgen.transformations.advanced_transformations) multiplicity (Cp2kOutput property) MultiStructuresInteractorStyle (class in pymatgen.vis.structure_vtk) MultiStructuresVis (class in pymatgen.vis.structure_vtk) MultiWeightsChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) Murnaghan (class in pymatgen.analysis.eos) MVLElasticSet (class in pymatgen.io.vasp.sets) MVLGBSet (class in pymatgen.io.vasp.sets) MVLGWSet (class in pymatgen.io.vasp.sets) MVLNPTMDSet (class in pymatgen.io.vasp.sets) MVLRelax52Set (class in pymatgen.io.vasp.sets) MVLScanRelaxSet (class in pymatgen.io.vasp.sets) MVLSlabSet (class in pymatgen.io.vasp.sets)

N

N (Element attribute) n (GaussianTypeOrbitalBasisSet attribute), [1] (Orbital attribute) n_atoms (AimsOutCalcChunk property) (AimsOutHeaderChunk property) n_bands (AimsOutCalcChunk property) (AimsOutHeaderChunk property) (PhononBSPlotter property) (Report property) n_bonds (ICOHPNeighborsInfo attribute) n_elecs (GthPotential attribute), [1] n_electrons (AimsOutCalcChunk property) (AimsOutHeaderChunk property) n_elems (SiteCollection property) n_images (AimsOutput property) n_iter (AimsOutCalcChunk property) n_k_points (AimsOutCalcChunk property) (AimsOutHeaderChunk property) n_kpoints (Report property) n_spins (AimsOutCalcChunk property) (AimsOutHeaderChunk property) Na (Element attribute) Nads_in_slab (SlabEntry property) name (AtomicMetadata attribute), [1] (Author attribute) (HistoryNode attribute), [1] (InputVariable property) (IonEntry attribute) (MoleculeGraph property) (MultiEntry property) (PDEntry attribute) (PourbaixEntry property) (Provider attribute) (PseudoParser.ppdesc attribute) (StructureGraph property) (XcFunc.type_name attribute) name() (XcFunc method) names_and_values() (AbinitTimer method) NanoscaleStability (class in pymatgen.analysis.surface_analysis) natoms (Dynmat property) (Poscar property) (Xdatcar property) natural_keys() (in module pymatgen.io.cp2k.utils) Nb (Element attribute) nb (Wavecar attribute) nb_bands (BandStructure attribute) nbands (Eigenval attribute) (Fatband attribute) (MPAbsorptionSet attribute) (MVLGWSet attribute) (Procar attribute) (Waveder property) (WSWQ attribute), [1] nbands_factor (MPAbsorptionSet attribute) (MPHSEBSSet attribute) (MPNonSCFSet attribute) (MPSOCSet attribute) (MVLGWSet attribute) nbnd (Unk attribute), [1] nbo_parser() (in module pymatgen.io.qchem.outputs) nbo_template() (QCInput static method) NbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) NcAbinitHeader (class in pymatgen.io.abinit.pseudos) NcAbinitPseudo (class in pymatgen.io.abinit.pseudos) ncicobi_list (NciCobiList property) NciCobiList (class in pymatgen.io.lobster.outputs) (NciCobiList attribute) ncomments (LammpsInputFile property) ncores (MVLGWSet attribute) NcPseudo (class in pymatgen.io.abinit.pseudos) ncpus (AbinitTimer property) Nd (Element attribute) NDCalculator (class in pymatgen.analysis.diffraction.neutron) ndisps (Dynmat property) ndtset (BasicMultiDataset property) Ne (Element attribute) near_reduce() (AdsorbateSiteFinder method) NearNeighbors (class in pymatgen.analysis.local_env) NEBAnalysis (class in pymatgen.analysis.transition_state) nedos (DielectricFunctionCalculator attribute) (MPAbsorptionSet attribute) (MPNonSCFSet attribute) needs_u_correction() (in module pymatgen.entries.compatibility) neighb_coords (LightStructureEnvironments.NeighborsSet property) (StructureEnvironments.NeighborsSet property) neighb_coordsOpt (StructureEnvironments.NeighborsSet property) neighb_indices_and_images (LightStructureEnvironments.NeighborsSet property) neighb_sites (LightStructureEnvironments.NeighborsSet property) (StructureEnvironments.NeighborsSet property) neighb_sites_and_indices (LightStructureEnvironments.NeighborsSet property) (StructureEnvironments.NeighborsSet property) Neighbor (class in pymatgen.core.structure) NEIGHBORING_CES (AbstractEnvironmentNode attribute) NEIGHBORING_COORDINATION_ENVIRONMENTS (AbstractEnvironmentNode attribute) neighbors() (DetailedVoronoiContainer method) NEIGHBORS_LIGANDS_ARRANGEMENT (AbstractEnvironmentNode attribute) neighbors_surfaces() (DetailedVoronoiContainer method) neighbors_surfaces_bounded() (DetailedVoronoiContainer method) NeighborsNotComputedChemenvError nelec (BoltztrapRunner property) nelect (Eigenval attribute) (Outcar attribute) (VaspInputSet property) nelectrons (BaderAnalysis attribute) (IMolecule property) (PotcarSingle property) net_magnetization (Chgcar property) NetcdfReader (class in pymatgen.io.abinit.netcdf) NetcdfReaderError new_with_vars() (BasicAbinitInput method) nexp (GaussianTypeOrbitalBasisSet property) nexp_ppl (GthPotential attribute), [1] next_num_with_prime_factors() (in module pymatgen.io.vasp.sets) ng (Unk attribute), [1]

ngf (Outcar attribute) ngridpts (VolumetricData attribute) Nh (Element attribute) nH2O (PourbaixEntry property) Ni (Element attribute) nionic_steps (Vasprun attribute) nions (Procar attribute) njit() (in module pymatgen.util.numba) nk (Wavecar attribute) nkpoints (Procar attribute) (Waveder property) (WSWQ attribute), [1] nkpt (Eigenval attribute) nkred (MPAbsorptionSet attribute) nlcc (PotentialInfo attribute), [1] nlcc_radius (NcAbinitPseudo property) (NcPseudo property) NM (Ordering attribute) nmr_quadrupole_moment (ElementBase property) nn_interactions (HeisenbergMapper attribute) (VampireCaller attribute) nnattr (CriticalPointType attribute) No (Element attribute) NO_AC (AdditionalConditions attribute) NO_ADDITIONAL_CONDITION (AdditionalConditions attribute) NO_DEFAULT (class in pymatgen.io.abinit.netcdf) NO_E2SEB (AdditionalConditions attribute) NO_ELEMENT_TO_SAME_ELEMENT_BONDS (AdditionalConditions attribute) noble_gas (ElementType attribute) NONE (AdditionalConditions attribute) none (OverwriteMagmomMode attribute) nonstoichiometric_symmetrized_slab() (SlabGenerator method) noppmodel (PPModelModes attribute) norm() (Lattice method) normal (Slab property) normal_cdf_step() (in module pymatgen.analysis.chemenv.utils.math_utils) normal_modes (AdfOutput attribute) normalization_factor (PourbaixEntry property) normalization_mass (AbstractElectrode property) normalization_volume (AbstractElectrode property) normalize (OverwriteMagmomMode attribute) normalize() (CompositionEnergyAdjustment method) (ComputedEntry method) (ComputedStructureEntry method) (ConstantEnergyAdjustment method) (EnergyAdjustment method) (Entry method) (Spectrum method) (TemperatureEnergyAdjustment method) normalize_to() (BalancedReaction method) normalize_to_element() (BalancedReaction method) normalized_angles (StructureEnvironments.NeighborsSet property) normalized_cell_intensity() (TEMCalculator method) normalized_distances (StructureEnvironments.NeighborsSet property) normalized_energy (PourbaixEntry property) normalized_energy_at_conditions() (PourbaixEntry method) normalized_repr (BalancedReaction property) normalized_repr_and_factor() (BalancedReaction method) NormalizedAngleDistanceNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) normalmode_eigenvals (Vasprun attribute) normalmode_eigenvecs (Vasprun attribute) nosmearing() (Smearing static method) Np (Element attribute) npH (PourbaixEntry property) nph_freqs (IRDielectricTensor property) nPhi (PourbaixEntry property) nprj (GthPotential attribute), [1] nprj_ppnl (GthPotential attribute), [1] nset (GaussianTypeOrbitalBasisSet attribute), [1] nshell (GaussianTypeOrbitalBasisSet attribute), [1] NsitesModel (class in pymatgen.analysis.energy_models) nspden (Electrons property) nspecs (Dynmat property) nspin (Waveder property) (WSWQ attribute), [1] nspinor (Electrons property) nsppol (Electrons property) nstages (LammpsInputFile property) nsteps (MITMDSet attribute) (MPMDSet attribute) (MVLNPTMDSet attribute) Nsurfs_ads_in_slab (SlabEntry property) NthOrderElasticTensor (class in pymatgen.analysis.elasticity.elastic) ntypesp (SiteCollection property) nucleus (CriticalPointType attribute) num_atoms (Charge attribute) (Composition property) (PourbaixEntry property) (SitePotential attribute) num_basis_func (GaussianOutput attribute) num_bonds (IcohpValue attribute) (IcohpValue property) num_ops (LocalStructOrderParams property) num_sites (SiteCollection property) num_steps (AbstractElectrode property) num_valence_electrons() (in module pymatgen.io.abinit.inputs) num_warnings (Cp2kOutput property) number (ElementBase property) NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE (AbstractEnvironmentNode attribute) NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT (AbstractEnvironmentNode attribute) number_of_magnetic_sites (CollinearMagneticStructureAnalyzer property) NUMBER_OF_NEIGHBORING_CES (AbstractEnvironmentNode attribute) NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS (AbstractEnvironmentNode attribute) number_of_permutations (CoordinationGeometry property) number_of_spins (Lobsterout attribute) number_of_threads (Lobsterout attribute) number_of_unique_magnetic_sites() (CollinearMagneticStructureAnalyzer method) NUMERIC_FIELDS (AbinitTimerSection attribute) numerical_tol (PhaseDiagram attribute) NumericalEOS (class in pymatgen.analysis.eos) Nwchem2Fiesta (class in pymatgen.io.fiesta) NwInput (class in pymatgen.io.nwchem) NwInputError NwOutput (class in pymatgen.io.nwchem) NwTask (class in pymatgen.io.nwchem)

O

O (Element attribute) obj_with_unit() (in module pymatgen.core.units) objective_function (Sqs attribute) objects (DataFile attribute) obtain_all_bond_lengths() (in module pymatgen.core.bonds) obtain_band_edges() (MolecularOrbitals method) occ (Orbital attribute) occu_tol (Eigenval attribute) occupancy (Ion attribute) OccupancyComparator (class in pymatgen.analysis.structure_matcher) off_color (WulffShape attribute) Og (Element attribute) omega (ChemicalShielding.MarylandNotation attribute) omega() (ElasticTensorExpansion method) on_wulff (WulffShape attribute) oncvpsp_header() (NcAbinitHeader static method) OneSymmetric (ShiftMode attribute) ONLY_ACB (AdditionalConditions attribute) ONLY_ACB_AND_NO_E2SEB (AdditionalConditions attribute) ONLY_ANION_CATION_BONDS (AdditionalConditions attribute) ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS (AdditionalConditions attribute) ONLY_E2OB (AdditionalConditions attribute) ONLY_ELEMENT_TO_OXYGEN_BONDS (AdditionalConditions attribute) onsite_coefficients (LobsterMatrices attribute) onsite_energies (LobsterMatrices attribute) onsite_overlaps (LobsterMatrices attribute) onsite_transfer (LobsterMatrices attribute) open_pspsfile() (Pseudo method) open_ring() (in module pymatgen.analysis.fragmenter) openbabel_mol (BabelMolAdaptor property) OpenBabelNN (class in pymatgen.analysis.local_env) operate() (SymmOp method) operate_magmom() (MagSymmOp method) operate_multi() (SymmOp method) operations (AdfTask attribute) (NwTask attribute) opt_structures (GaussianOutput attribute) opt_template() (QCInput static method) OPTCELL_DEFAULT (RelaxationMethod attribute) optical_absorption_coeff (Vasprun property) optics (MPHSEBSSet attribute) (MPNonSCFSet attribute) optics() (in module pymatgen.analysis.solar.slme) OptimadeRester (class in pymatgen.ext.optimade) optimize_gibbs_free_energy() (QuasiHarmonicDebyeApprox method) optimizer() (QuasiHarmonicDebyeApprox method) OptSet (class in pymatgen.io.qchem.sets) orb_cohp (Cohpcar attribute) orb_res_cohp (CompleteCohp attribute) Orbital (class in pymatgen.electronic_structure.core) (class in pymatgen.io.vasp.inputs)

orbital_coeffs_parser() (in module pymatgen.io.qchem.outputs) orbital_type (Orbital property) OrbitalDescription (class in pymatgen.io.vasp.inputs) OrbitalTransformation (class in pymatgen.io.cp2k.inputs) OrbitalType (class in pymatgen.electronic_structure.core) orc() (KPathSetyawanCurtarolo method) orcc() (KPathSetyawanCurtarolo method) orcf1() (KPathSetyawanCurtarolo method) orcf2() (KPathSetyawanCurtarolo method) orcf3() (KPathSetyawanCurtarolo method) orci() (KPathSetyawanCurtarolo method) order (ElasticTensorExpansion property) (NthOrderElasticTensor property) (SpaceGroup attribute) order() (MultiGraphCycle method) (SimpleGraphCycle method) order_assimilation() (in module pymatgen.apps.borg.queen) order_phase_diagram() (in module pymatgen.analysis.phase_diagram) order_sections() (AbinitTimer method) OrderDisorderedStructureTransformation (class in pymatgen.transformations.standard_transformations) OrderDisorderElementComparator (class in pymatgen.analysis.structure_matcher) Ordering (class in pymatgen.analysis.magnetism.analyzer) ordering (CollinearMagneticStructureAnalyzer property) oriented_unit_cell (SlabGenerator attribute) origin (AimsCube attribute), [1] orth() (SOCSpillage static method) orthogonalize_structure() (StructureVis method) orthonormal_vectors() (Plane method) orthorhombic() (Lattice class method) Os (Element attribute) Oszicar (class in pymatgen.io.vasp.outputs) other_dielectric (Vasprun attribute) Outcar (class in pymatgen.io.vasp.outputs) OutFermi (class in pymatgen.io.pwmat.outputs) output_lists (EwaldMinimizer property) overlap_matrices (LobsterMatrices attribute) overlap_so_spinpol() (SOCSpillage method) override_from_prev_calc() (VaspInputSet method) OverwriteMagmomMode (class in pymatgen.analysis.magnetism.analyzer) oxi_prob (Composition attribute) oxi_state (DummySpecies attribute) (DummySpecies property) (Species property) oxi_state_guesses() (Composition method) (Ion method) oxidation_states (ElementBase property) OxidationStateDecorationTransformation (class in pymatgen.transformations.standard_transformations) OxidationStateRemovalTransformation (class in pymatgen.transformations.standard_transformations) oxide_type() (in module pymatgen.analysis.structure_analyzer) OxideType (class in pymatgen.analysis.structure_analyzer) oxygen_edge_extender() (in module pymatgen.analysis.local_env)

P

P (Element attribute) (JonesFaithfulTransformation property) p (JonesFaithfulTransformation property) (OrbitalType attribute) p_block (ElementType attribute) p_eigenvals (Fatband attribute) Pa (Element attribute) package_options_description() (ChemEnvConfig method) PackmolBoxGen (class in pymatgen.io.packmol) PackmolRunner (class in pymatgen.io.lammps.utils) PackmolSet (class in pymatgen.io.packmol) parallel_assimilate() (BorgQueen method) ParallelEfficiency (class in pymatgen.io.abinit.abitimer) parameters (AimsControlIn property) (Lattice property) (Vasprun attribute) params_dict (Lattice property) params_json (AimsInputSet property) params_keys (Control attribute) parent (SlabGenerator attribute) parse() (AbinitTimerParser method) (PseudoParser method) parse_atomic_kind_info() (Cp2kOutput method) parse_author() (Author class method) parse_bandstructure() (Cp2kOutput method) parse_cell_params() (Cp2kOutput method) parse_chi_tensor() (Cp2kOutput method) parse_cond_and_hall() (BoltztrapAnalyzer static method) parse_cp2k_params() (Cp2kOutput method) parse_dft_params() (Cp2kOutput method) parse_dielectric_data() (in module pymatgen.analysis.solar.slme) parse_dos() (Cp2kOutput method) (in module pymatgen.io.cp2k.outputs) parse_energies() (Cp2kOutput method) parse_energy_file() (in module pymatgen.io.cp2k.outputs) parse_file() (VolumetricData static method) parse_files() (Cp2kOutput method) parse_forces() (Cp2kOutput method) parse_functions (PotcarSingle attribute) parse_global_params() (Cp2kOutput method) parse_gtensor() (Cp2kOutput method) parse_hirshfeld() (Cp2kOutput method) parse_history_node() (HistoryNode class method) parse_homo_lumo() (Cp2kOutput method) parse_hybridization_character() (in module pymatgen.io.qchem.outputs) parse_hyperbonds() (in module pymatgen.io.qchem.outputs) parse_hyperfine() (Cp2kOutput method) parse_initial_structure() (Cp2kOutput method) parse_input() (Cp2kOutput method) parse_intrans() (BoltztrapAnalyzer static method) parse_ionic_steps() (Cp2kOutput method) parse_lammps_dumps() (in module pymatgen.io.lammps.outputs) parse_lammps_log() (in module pymatgen.io.lammps.outputs) parse_mo_eigenvalues() (Cp2kOutput method) parse_mulliken() (Cp2kOutput method) parse_natural_populations() (in module pymatgen.io.qchem.outputs) parse_nmr_shift() (Cp2kOutput method) parse_opt_steps() (Cp2kOutput method) parse_outputtrans() (BoltztrapAnalyzer static method) parse_overlap_condition() (Cp2kOutput method) parse_oxide() (OxideType method) parse_pdos() (in module pymatgen.io.cp2k.outputs) parse_perturbation_energy() (in module pymatgen.io.qchem.outputs) parse_plus_u_params() (Cp2kOutput method) parse_qs_params() (Cp2kOutput method) parse_raman() (Cp2kOutput method) parse_scalar() (AimsOutChunk method) parse_scf_opt() (Cp2kOutput method) parse_scf_params() (Cp2kOutput method) parse_stdout() (VampireCaller static method) parse_stresses() (Cp2kOutput method) parse_struct() (BoltztrapAnalyzer static method) parse_structures() (CifParser method) (Cp2kOutput method) parse_tddfpt() (Cp2kOutput method) parse_tddft() (NwOutput method) parse_timing() (Cp2kOutput method) parse_total_numbers() (Cp2kOutput method) parse_transdos() (BoltztrapAnalyzer static method) parse_transformation_string() (JonesFaithfulTransformation static method) parse_view() (in module pymatgen.cli.pmg) parse_xyz() (CombinedData class method) ParseError, [1] PartialRemoveSitesTransformation (class in pymatgen.transformations.site_transformations) PartialRemoveSpecieTransformation (class in pymatgen.transformations.standard_transformations) PatchedPhaseDiagram (class in pymatgen.analysis.phase_diagram) path (KSamplingModes attribute) path_from_structure() (KSampling class method) path_lengths (HighSymmKpath property) path_type (HighSymmKpath property) Paths (class in pymatgen.io.feff.inputs) patterns (PWOutput attribute) pauling_stability_ratio (CoordinationGeometry property) paw_header() (PawAbinitHeader static method) paw_radius (PawAbinitPseudo property) (PawPseudo property) (PawXmlSetup property) PawAbinitHeader (class in pymatgen.io.abinit.pseudos) PawAbinitPseudo (class in pymatgen.io.abinit.pseudos) PawPseudo (class in pymatgen.io.abinit.pseudos) PawXmlSetup (class in pymatgen.io.abinit.pseudos) Pb (Element attribute) pbc (IStructure property) (Lattice property) pbc_diff() (in module pymatgen.util.coord) pbc_shortest_vectors() (in module pymatgen.util.coord) (in module pymatgen.util.coord_cython) PBE (class in pymatgen.io.cp2k.inputs) pc (BasisInfo attribute), [1] pcm (GaussianOutput attribute) pcm_nonels_template() (QCInput static method) pcm_template() (QCInput static method) Pd (Element attribute) pd_coords() (PhaseDiagram method) pd_plot_data (PDPlotter property) PDEntry (class in pymatgen.analysis.phase_diagram) PDOS (class in pymatgen.io.cp2k.inputs) pdos (CompleteDos attribute) (CompletePhononDos attribute) (Doscar attribute) (Doscar property) (KpointOptProps attribute) (Vasprun attribute) PDPlotter (class in pymatgen.analysis.phase_diagram) pefficiency() (AbinitTimerParser method) periodic_table_heatmap() (in module pymatgen.util.plotting) periodicity (ConnectedComponent property) periodicity_vectors (ConnectedComponent property) PeriodicNeighbor (class in pymatgen.core.structure) PeriodicSite (class in pymatgen.core.sites) permutations (ExplicitPermutationsAlgorithm property) (SeparationPlane property) permutations() (BruteForceOrderMatcher static method) (GeneticOrderMatcher method) (HungarianOrderMatcher static method) perpendicular_bisector() (Plane class method) perturb() (Molecule method) (Structure method) PerturbStructureTransformation (class in pymatgen.transformations.standard_transformations) PESScanSet (class in pymatgen.io.qchem.sets) phase_factors (Procar attribute) PhaseDiagram (class in pymatgen.analysis.phase_diagram) PhaseDiagramError phdos (GruneisenParameter property) PhononBandStructure (class in pymatgen.phonon.bandstructure) PhononBandStructureSymmLine (class in pymatgen.phonon.bandstructure) PhononBSPlotter (class in pymatgen.phonon.plotter) PhononDos (class in pymatgen.phonon.dos) PhononDosPlotter (class in pymatgen.phonon.plotter) pie() (AbinitTimer method) PiezoTensor (class in pymatgen.analysis.piezo) piola_kirchoff_1() (Stress method) piola_kirchoff_2() (Stress method) Plane (class in pymatgen.analysis.chemenv.utils.coordination_geometry_utils) plot() (EOSBase method) (in module pymatgen.cli.pmg_plot) (InterfacialReactivity method) (IRDielectricTensor method) plot_all() (AbinitTimerParser method) plot_all_stability_map() (NanoscaleStability method) plot_ax() (EOSBase method) plot_brillouin() (BSPlotter method) (PhononBSPlotter method) plot_brillouin_zone() (in module pymatgen.electronic_structure.plotter) plot_brillouin_zone_from_kpath() (in module pymatgen.electronic_structure.plotter) plot_carriers() (BoltztrapPlotter method) plot_chempot_range_map() (PDPlotter method) plot_cohps_of_neighbors() (LobsterNeighbors method) plot_compare() (BSPlotter method) (PhononBSPlotter method) plot_compare_gs() (GruneisenPhononBSPlotter method) plot_complexity_factor_mu() (BoltztrapPlotter method) plot_conductivity_dop() (BoltztrapPlotter method) plot_conductivity_mu() (BoltztrapPlotter method) plot_conductivity_temp() (BoltztrapPlotter method) plot_csm_and_maps() (StructureEnvironments method) plot_cv() (ThermoPlotter method) plot_densities() (PawXmlSetup method) plot_dos() (BoltztrapPlotter method) plot_eff_mass_dop() (BoltztrapPlotter method) plot_eff_mass_temp() (BoltztrapPlotter method) plot_efficiency() (AbinitTimerParser method) plot_element_profile() (PDPlotter method) plot_ellipsoid() (in module pymatgen.electronic_structure.plotter) plot_entropy() (ThermoPlotter method) plot_entry_stability() (PourbaixPlotter method) plot_environments() (StructureEnvironments method) plot_fermi_surface() (in module pymatgen.electronic_structure.plotter) plot_hall_carriers() (BoltztrapPlotter method) plot_helmholtz_free_energy() (ThermoPlotter method) plot_internal_energy() (ThermoPlotter method) plot_labels() (in module pymatgen.electronic_structure.plotter) plot_lattice_vectors() (in module pymatgen.electronic_structure.plotter) plot_one_stability_map() (NanoscaleStability method) plot_path() (in module pymatgen.electronic_structure.plotter) plot_pie() (AbinitTimerParser method) plot_points() (in module pymatgen.electronic_structure.plotter) plot_power_factor_dop() (BoltztrapPlotter method) plot_power_factor_mu() (BoltztrapPlotter method) plot_power_factor_temp() (BoltztrapPlotter method) plot_projectors() (PawXmlSetup method) plot_seebeck_dop() (BoltztrapPlotter method) plot_seebeck_eff_mass_mu() (BoltztrapPlotter method) plot_seebeck_mu() (BoltztrapPlotter method) plot_seebeck_temp() (BoltztrapPlotter method) plot_slab() (in module pymatgen.analysis.adsorption) plot_stacked_hist() (AbinitTimerParser method) plot_structures() (AbstractDiffractionPatternCalculator method) plot_thermodynamic_properties() (ThermoPlotter method) plot_vor_analysis() (VoronoiAnalyzer static method) plot_waves() (PawXmlSetup method) plot_weighted_transition_data() (DielectricFunctionCalculator method) plot_wigner_seitz() (in module pymatgen.electronic_structure.plotter) plot_zt_dop() (BoltztrapPlotter method) plot_zt_mu() (BoltztrapPlotter method) plot_zt_temp() (BoltztrapPlotter method) plots_template() (QCInput static method) Pm (Element attribute) Po (Element attribute) point_energy (EwaldSummation property) point_energy_matrix (EwaldSummation property) point_from_bary_coords() (Simplex method) PointGroup (class in pymatgen.symmetry.groups) PointGroupAnalyzer (class in pymatgen.symmetry.analyzer) PointGroupOperations (class in pymatgen.symmetry.analyzer) points (AimsCube attribute), [1] (Wavefunction attribute) points_wcs_csc() (AbstractGeometry method) points_wcs_ctwcc() (AbstractGeometry method) points_wcs_ctwocc() (AbstractGeometry method) points_wocs_csc() (AbstractGeometry method) points_wocs_ctwcc() (AbstractGeometry method) points_wocs_ctwocc() (AbstractGeometry method) poissons_ratio (Element attribute) (ElementBase attribute) polar_decomposition() (SquareTensor method) polarization (AimsOutCalcChunk property) (BasisInfo attribute), [1] Polarization (class in pymatgen.analysis.ferroelectricity.polarization) Polymer (class in pymatgen.io.lammps.utils) PolynomialEOS (class in pymatgen.analysis.eos) pop_irdvars() (BasicAbinitInput method) pop_tolerances() (BasicAbinitInput method) pop_vars() (AbstractInput method) populate() (Tensor method) port (SocketIOSetGenerator attribute), [1] pos (Ion attribute) Poscar (class in pymatgen.io.vasp.inputs) poscar (MITNEBSet property) (VaspInput property) (VaspInputSet property) poscars (MITNEBSet property) PoscarTransmuter (class in pymatgen.alchemy.transmuters) position_atol (Site attribute) post_transition_metal (ElementType attribute) postprocessor() (in module pymatgen.io.cp2k.utils) pot_dict_from_str() (Potential static method) pot_string_from_file() (Potential static method) Potcar (class in pymatgen.io.vasp.inputs) potcar (VaspInput property) (VaspInputSet property) potcar_functional (VaspInputSet property) potcar_symbols (VaspInputSet property) (Vasprun attribute) PotcarCorrection (class in pymatgen.entries.compatibility) PotcarSingle (class in pymatgen.io.vasp.inputs) potential (AbstractFeffInputSet property) (AtomicMetadata attribute), [1] Potential (class in pymatgen.io.feff.inputs) potential (FEFFDictSet property) potential_type (PotcarSingle property) (PotentialInfo attribute), [1] PotentialFile (class in pymatgen.io.cp2k.inputs) PotentialInfo (class in pymatgen.io.cp2k.inputs) potim (MVLElasticSet attribute) PourbaixDiagram (class in pymatgen.analysis.pourbaix_diagram) PourbaixEntry (class in pymatgen.analysis.pourbaix_diagram) PourbaixPlotter (class in pymatgen.analysis.pourbaix_diagram) PourierTarantola (class in pymatgen.analysis.eos) power2_decreasing_exp() (CSMFiniteRatioFunction method) (in module pymatgen.analysis.chemenv.utils.math_utils) (RatioFunction method) power2_inverse_decreasing() (CSMInfiniteRatioFunction method) (in module pymatgen.analysis.chemenv.utils.math_utils) (RatioFunction method) power2_inverse_power2_decreasing() (CSMInfiniteRatioFunction method) (in module pymatgen.analysis.chemenv.utils.math_utils) (RatioFunction method) power2_inverse_powern_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils) power2_tangent_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils) power3_step() (in module pymatgen.analysis.chemenv.utils.math_utils) powern_decreasing() (in module pymatgen.analysis.chemenv.utils.math_utils) powern_parts_step() (in module pymatgen.analysis.chemenv.utils.math_utils) PPModel (class in pymatgen.io.abinit.abiobjects) PPModelModes (class in pymatgen.io.abinit.abiobjects) Pr (Element attribute) pred_from_comp() (Substitutor method) pred_from_list() (Substitutor method) pred_from_structures() (Substitutor method) predict() (DLSVolumePredictor method) (RLSVolumePredictor method) predictor_corrector (Poscar attribute) (Poscar property) predictor_corrector_preamble (Poscar attribute) (Poscar property) prefix (Provider attribute) prepare_band_input() (in module pymatgen.io.aims.sets.bs) prepare_symmetries() (AbstractChemenvStrategy method) preprocessor() (in module pymatgen.io.cp2k.utils) PRESETS (LocalGeometryFinder attribute) press (QuasiRRHO attribute) pressure (AirssProvider property) (AirssTITL attribute) pretty_plot() (in module pymatgen.util.plotting) pretty_plot_two_axis() (in module pymatgen.util.plotting) pretty_polyfit_plot() (in module pymatgen.util.plotting) pretty_print() (AllCoordinationGeometries method) prev_incar (MatPESStaticSet attribute) (VaspInputSet attribute) prev_kpoints (VaspInputSet attribute) prim (KPathSetyawanCurtarolo property) prim_rec (KPathSetyawanCurtarolo property) prime_factors() (in module pymatgen.analysis.chemenv.utils.math_utils) primes_less_than() (in module pymatgen.io.vasp.sets) PrimitiveCellTransformation (class in pymatgen.transformations.standard_transformations) principal_axis_system (ChemicalShielding property) (ElectricFieldGradient property) principal_invariants (SquareTensor property) print_bandstructure() (DftSet method) print_dos() (DftSet method) print_e_density() (DftSet method) print_forces() (DftSet method) print_help() (VaspDoc method) print_hirshfeld() (DftSet method) print_jupyter_help() (VaspDoc method) print_ldos() (DftSet method) print_links() (StructureConnectivity method) print_mo() (DftSet method) print_mo_cubes() (DftSet method) print_mulliken() (DftSet method) print_pdos() (DftSet method) print_periodic_table() (ElementBase static method) print_table() (PseudoTable method) print_tree() (NetcdfReader method) print_v_hartree() (DftSet method) Prismatic (class in pymatgen.io.prismatic) proc_dir() (in module pymatgen.cli.pmg_potcar) proc_val() (Incar static method) (PWInput static method) (Tags static method) Procar (class in pymatgen.io.vasp.outputs) process_entries() (Compatibility method) (MaterialsProjectDFTMixingScheme method) process_entry() (Compatibility method) process_multientry() (PourbaixDiagram static method) process_parsed_coords() (in module pymatgen.io.qchem.utils) process_parsed_fock_matrix() (in module pymatgen.io.qchem.utils) process_parsed_hess() (in module pymatgen.io.qchem.utils) products (BalancedReaction property) (InterfacialReactivity property) project() (Tensor method) project_and_to2dim() (Plane method) project_and_to2dim_ordered_indices() (Plane method) project_name (Cp2kOutput property) projected_eigenvalues (KpointOptProps attribute) (Vasprun attribute) projected_magnetisation (KpointOptProps attribute) (Vasprun attribute) projection (Magmom property) projectionpoints() (Plane method) projections (BandStructure attribute) projector_functions() (PawXmlSetup method) properly_terminated (GaussianOutput attribute) properties (IStructure property) property_dict (ElasticTensor property) Provider (class in pymatgen.ext.optimade) Pseudo (class in pymatgen.io.abinit.pseudos) pseudo_core_density() (PawXmlSetup method) pseudo_partial_waves (PawXmlSetup property) pseudo_with_symbol() (PseudoTable method) PseudoParseError PseudoParser (class in pymatgen.io.abinit.pseudos) PseudoParser.ppdesc (class in pymatgen.io.abinit.pseudos) pseudos (BasicAbinitInput property) (BasicMultiDataset property) pseudos_with_symbols() (PseudoTable method) PseudoTable (class in pymatgen.io.abinit.pseudos) psp_type (PseudoParser.ppdesc attribute) pspcod (PseudoParser.ppdesc attribute) Pt (Element attribute) Pu (Element attribute) put_coord_inside() (in module pymatgen.analysis.adsorption) PWInput (class in pymatgen.io.pwscf) PWInputError PWOutput (class in pymatgen.io.pwscf) px (Orbital attribute) py (Orbital attribute) pybel_mol (BabelMolAdaptor property) pymatgen module, [1] pymatgen.alchemy module pymatgen.alchemy.filters module pymatgen.alchemy.materials module pymatgen.alchemy.transmuters module pymatgen.analysis module pymatgen.analysis.adsorption module pymatgen.analysis.bond_dissociation module pymatgen.analysis.bond_valence module pymatgen.analysis.chemenv module pymatgen.analysis.chemenv.connectivity module pymatgen.analysis.chemenv.connectivity.connected_components module pymatgen.analysis.chemenv.connectivity.connectivity_finder module pymatgen.analysis.chemenv.connectivity.environment_nodes module pymatgen.analysis.chemenv.connectivity.structure_connectivity module pymatgen.analysis.chemenv.coordination_environments module pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies module pymatgen.analysis.chemenv.coordination_environments.coordination_geometries module pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files module pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder module pymatgen.analysis.chemenv.coordination_environments.structure_environments module pymatgen.analysis.chemenv.coordination_environments.voronoi module pymatgen.analysis.chemenv.utils module pymatgen.analysis.chemenv.utils.chemenv_config module pymatgen.analysis.chemenv.utils.chemenv_errors module pymatgen.analysis.chemenv.utils.coordination_geometry_utils module pymatgen.analysis.chemenv.utils.defs_utils module pymatgen.analysis.chemenv.utils.func_utils module pymatgen.analysis.chemenv.utils.graph_utils module pymatgen.analysis.chemenv.utils.math_utils module pymatgen.analysis.chemenv.utils.scripts_utils module pymatgen.analysis.chempot_diagram module pymatgen.analysis.cost module pymatgen.analysis.diffraction module pymatgen.analysis.diffraction.core module pymatgen.analysis.diffraction.neutron module pymatgen.analysis.diffraction.tem module pymatgen.analysis.diffraction.xrd module pymatgen.analysis.dimensionality module pymatgen.analysis.disorder module pymatgen.analysis.elasticity module pymatgen.analysis.elasticity.elastic module pymatgen.analysis.elasticity.strain module

pymatgen.analysis.elasticity.stress module pymatgen.analysis.energy_models module pymatgen.analysis.eos module pymatgen.analysis.ewald module pymatgen.analysis.excitation module pymatgen.analysis.ferroelectricity module pymatgen.analysis.ferroelectricity.polarization module pymatgen.analysis.fragmenter module pymatgen.analysis.functional_groups module pymatgen.analysis.gb module pymatgen.analysis.gb.grain module pymatgen.analysis.graphs module pymatgen.analysis.hhi module pymatgen.analysis.interface_reactions module pymatgen.analysis.interfaces module pymatgen.analysis.interfaces.coherent_interfaces module pymatgen.analysis.interfaces.substrate_analyzer module pymatgen.analysis.interfaces.zsl module pymatgen.analysis.local_env module pymatgen.analysis.magnetism module pymatgen.analysis.magnetism.analyzer module pymatgen.analysis.magnetism.heisenberg module pymatgen.analysis.magnetism.jahnteller module pymatgen.analysis.molecule_matcher module pymatgen.analysis.molecule_structure_comparator module pymatgen.analysis.nmr module pymatgen.analysis.phase_diagram module pymatgen.analysis.piezo module pymatgen.analysis.piezo_sensitivity module pymatgen.analysis.pourbaix_diagram module pymatgen.analysis.prototypes module pymatgen.analysis.quasiharmonic module pymatgen.analysis.quasirrho module pymatgen.analysis.reaction_calculator module pymatgen.analysis.solar module pymatgen.analysis.solar.slme module pymatgen.analysis.structure_analyzer module pymatgen.analysis.structure_matcher module pymatgen.analysis.structure_prediction module pymatgen.analysis.structure_prediction.dopant_predictor module pymatgen.analysis.structure_prediction.substitution_probability module pymatgen.analysis.structure_prediction.substitutor module pymatgen.analysis.structure_prediction.volume_predictor module pymatgen.analysis.surface_analysis module pymatgen.analysis.thermochemistry module pymatgen.analysis.topological module pymatgen.analysis.topological.spillage module pymatgen.analysis.transition_state module pymatgen.analysis.wulff module pymatgen.analysis.xas module pymatgen.analysis.xas.spectrum module pymatgen.analysis.xps module pymatgen.apps module pymatgen.apps.battery module pymatgen.apps.battery.analyzer module pymatgen.apps.battery.battery_abc module pymatgen.apps.battery.conversion_battery module pymatgen.apps.battery.insertion_battery module pymatgen.apps.battery.plotter module pymatgen.apps.borg module pymatgen.apps.borg.hive module pymatgen.apps.borg.queen module pymatgen.cli module pymatgen.cli.feff_plot_cross_section module pymatgen.cli.feff_plot_dos module pymatgen.cli.get_environment module pymatgen.cli.pmg module pymatgen.cli.pmg_analyze module pymatgen.cli.pmg_config module pymatgen.cli.pmg_plot module pymatgen.cli.pmg_potcar module pymatgen.cli.pmg_structure module pymatgen.command_line module pymatgen.command_line.bader_caller module pymatgen.command_line.chargemol_caller module pymatgen.command_line.critic2_caller module pymatgen.command_line.enumlib_caller module pymatgen.command_line.gulp_caller module pymatgen.command_line.mcsqs_caller module pymatgen.command_line.vampire_caller module pymatgen.core module pymatgen.core.bonds module pymatgen.core.composition module pymatgen.core.interface module pymatgen.core.ion module pymatgen.core.lattice module pymatgen.core.libxcfunc module pymatgen.core.molecular_orbitals module pymatgen.core.operations module pymatgen.core.periodic_table module pymatgen.core.sites module pymatgen.core.spectrum module pymatgen.core.structure module pymatgen.core.surface module pymatgen.core.tensors module pymatgen.core.trajectory module pymatgen.core.units module pymatgen.core.xcfunc module pymatgen.electronic_structure module pymatgen.electronic_structure.bandstructure module pymatgen.electronic_structure.boltztrap module pymatgen.electronic_structure.cohp module pymatgen.electronic_structure.core module pymatgen.electronic_structure.dos module pymatgen.electronic_structure.plotter module pymatgen.entries module pymatgen.entries.compatibility module pymatgen.entries.computed_entries module pymatgen.entries.correction_calculator module pymatgen.entries.entry_tools module pymatgen.entries.exp_entries module pymatgen.entries.mixing_scheme module pymatgen.ext module pymatgen.ext.cod module pymatgen.ext.matproj module pymatgen.ext.matproj_legacy module pymatgen.ext.optimade module pymatgen.io module pymatgen.io.abinit module pymatgen.io.abinit.abiobjects module pymatgen.io.abinit.abitimer module pymatgen.io.abinit.inputs module pymatgen.io.abinit.netcdf module pymatgen.io.abinit.pseudos module pymatgen.io.abinit.variable module pymatgen.io.adf module pymatgen.io.aims module pymatgen.io.aims.inputs module pymatgen.io.aims.outputs module pymatgen.io.aims.parsers module pymatgen.io.aims.sets module pymatgen.io.aims.sets.base module pymatgen.io.aims.sets.bs module pymatgen.io.aims.sets.core module pymatgen.io.ase module pymatgen.io.atat module pymatgen.io.babel module pymatgen.io.cif module pymatgen.io.common module pymatgen.io.core module pymatgen.io.cp2k module pymatgen.io.cp2k.inputs module pymatgen.io.cp2k.outputs module pymatgen.io.cp2k.sets module pymatgen.io.cp2k.utils module pymatgen.io.cssr module pymatgen.io.exciting module pymatgen.io.exciting.inputs module pymatgen.io.feff module pymatgen.io.feff.inputs module pymatgen.io.feff.outputs module pymatgen.io.feff.sets module pymatgen.io.fiesta module pymatgen.io.gaussian module pymatgen.io.icet module pymatgen.io.jarvis module pymatgen.io.lammps module pymatgen.io.lammps.data module pymatgen.io.lammps.generators module pymatgen.io.lammps.inputs module pymatgen.io.lammps.outputs module pymatgen.io.lammps.sets module pymatgen.io.lammps.utils module pymatgen.io.lmto module pymatgen.io.lobster module pymatgen.io.lobster.inputs module pymatgen.io.lobster.lobsterenv module pymatgen.io.lobster.outputs module pymatgen.io.nwchem module pymatgen.io.openff module pymatgen.io.packmol module pymatgen.io.phonopy module pymatgen.io.prismatic module pymatgen.io.pwmat module pymatgen.io.pwmat.inputs module pymatgen.io.pwmat.outputs module pymatgen.io.pwscf module pymatgen.io.qchem module pymatgen.io.qchem.inputs module pymatgen.io.qchem.outputs module pymatgen.io.qchem.sets module pymatgen.io.qchem.utils module pymatgen.io.res module pymatgen.io.shengbte module pymatgen.io.template module pymatgen.io.vasp module pymatgen.io.vasp.help module pymatgen.io.vasp.inputs module pymatgen.io.vasp.optics module pymatgen.io.vasp.outputs module pymatgen.io.vasp.sets module pymatgen.io.wannier90 module pymatgen.io.xcrysden module pymatgen.io.xr module pymatgen.io.xtb module pymatgen.io.xtb.inputs module pymatgen.io.xtb.outputs module pymatgen.io.xyz module pymatgen.io.zeopp module pymatgen.optimization module pymatgen.optimization.linear_assignment module pymatgen.optimization.neighbors module pymatgen.phonon module pymatgen.phonon.bandstructure module pymatgen.phonon.dos module pymatgen.phonon.gruneisen module pymatgen.phonon.ir_spectra module pymatgen.phonon.plotter module pymatgen.phonon.thermal_displacements module pymatgen.symmetry module pymatgen.symmetry.analyzer module pymatgen.symmetry.bandstructure module pymatgen.symmetry.groups module pymatgen.symmetry.kpath module pymatgen.symmetry.maggroups module pymatgen.symmetry.settings module pymatgen.symmetry.site_symmetries module pymatgen.symmetry.structure module pymatgen.transformations module pymatgen.transformations.advanced_transformations module pymatgen.transformations.site_transformations module pymatgen.transformations.standard_transformations module pymatgen.transformations.transformation_abc module pymatgen.util module pymatgen.util.coord module pymatgen.util.coord_cython module pymatgen.util.due module pymatgen.util.graph_hashing module pymatgen.util.io_utils module pymatgen.util.num module pymatgen.util.numba module pymatgen.util.plotting module pymatgen.util.provenance module pymatgen.util.string module pymatgen.util.testing module pymatgen.util.testing.aims module pymatgen.util.typing module pymatgen.vis module pymatgen.vis.plotters module pymatgen.vis.structure_chemview module pymatgen.vis.structure_vtk module pymatgen_mol (BabelMolAdaptor property) PymatgenTest (class in pymatgen.util.testing) pz (Orbital attribute)

Q

QChemDictSet (class in pymatgen.io.qchem.sets) QCInput (class in pymatgen.io.qchem.inputs) QCOutput (class in pymatgen.io.qchem.outputs) qhull_data (PhaseDiagram attribute) qhull_entries (PhaseDiagram attribute) QS (class in pymatgen.io.cp2k.inputs)

quadrupolar (ElementType attribute) quarter_ellipsis_functions() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) QuasiHarmonicDebyeApprox (class in pymatgen.analysis.quasiharmonic) QuasiharmonicDebyeApprox (class in pymatgen.analysis.quasiharmonic) QuasiRRHO (class in pymatgen.analysis.quasirrho) query() (COD method) quick_view() (in module pymatgen.vis.structure_chemview)

R

r2_score() (PhononDos method) r_loc (GthPotential attribute), [1] Ra (Element attribute) RadialFunction (class in pymatgen.io.abinit.pseudos) RadialSiteDistortionTransformation (class in pymatgen.transformations.site_transformations) radii (GthPotential attribute), [1] (ValenceIonicRadiusEvaluator property) radioactive (ElementType attribute) radius (CovalentRadius attribute) raise_if_unphysical() (in module pymatgen.analysis.elasticity.elastic) ran_successfully() (Cp2kOutput method) rand_piezo() (in module pymatgen.analysis.piezo_sensitivity) ranked_compositions_from_indeterminate_formula() (Composition static method) ranks (TensorCollection property) rare_earth_metal (ElementType attribute) ratio_prolate (ThermalDisplacementMatrices property) RatioFunction (class in pymatgen.analysis.chemenv.utils.func_utils) ratios() (CSMFiniteRatioFunction method) (CSMInfiniteRatioFunction method) Rb (Element attribute) rcore (NcPseudo property) (PawPseudo property) Rcut (OrbitalDescription attribute) Rcut2 (OrbitalDescription attribute) Re (Element attribute) reactants (BalancedReaction property) Reaction (class in pymatgen.analysis.reaction_calculator) ReactionDiagram (class in pymatgen.analysis.phase_diagram) ReactionError read_abinit_hdr() (EtsfReader method) read_abinit_xcfunc() (EtsfReader method) read_aims_header_info() (in module pymatgen.io.aims.parsers) read_aims_header_info_from_content() (in module pymatgen.io.aims.parsers) read_aims_output() (in module pymatgen.io.aims.parsers) read_aims_output_from_content() (in module pymatgen.io.aims.parsers) read_almo() (QCInput static method) read_avg_core_poten() (Outcar method) read_cdft() (QCInput static method) read_chemical_shielding() (Outcar method) read_core_state_eigen() (Outcar method) read_corrections() (Outcar method) read_cs_core_contribution() (Outcar method) read_cs_g0_contribution() (Outcar method) read_cs_raw_symmetrized_tensors() (Outcar method) read_cube_file() (in module pymatgen.electronic_structure.boltztrap) read_data (LammpsMinimization property) read_dimvalue() (NetcdfReader method) read_elastic_tensor() (Outcar method) read_electrostatic_potential() (Outcar method) read_excitation_energies() (GaussianOutput method) read_fermi_contact_shift() (Outcar method) read_freq_dielectric() (Outcar method) read_geom_opt() (QCInput static method) read_igpar() (Outcar method) read_internal_strain_tensor() (Outcar method) read_keys() (NetcdfReader method) read_lcalcpol() (Outcar method) read_lepsilon() (Outcar method) read_lepsilon_ionic() (Outcar method) read_matrix_pattern() (in module pymatgen.io.qchem.utils) read_molecule() (QCInput static method) read_nbo() (QCInput static method) read_neb() (Outcar method) read_nmr_efg() (Outcar method) read_nmr_efg_tensor() (Outcar method) read_onsite_density_matrices() (Outcar method) read_opt() (QCInput static method) read_pattern() (Cp2kOutput method) (in module pymatgen.io.qchem.utils) (Outcar method) (PWOutput method) read_pcm() (QCInput static method) read_pcm_nonels() (QCInput static method) read_piezo_tensor() (Outcar method) read_plots() (QCInput static method) read_ppdesc() (PseudoParser method) read_pseudo_zval() (Outcar method) read_rem() (QCInput static method) read_route_line() (in module pymatgen.io.gaussian) read_scan() (GaussianOutput method), [1] (QCInput static method) read_smx() (QCInput static method) read_solvent() (QCInput static method) read_structure() (EtsfReader method) read_svp() (QCInput static method) read_table_pattern() (Cp2kOutput method) (in module pymatgen.io.qchem.utils) (Outcar method) read_value() (NetcdfReader method) read_variable() (NetcdfReader method) read_varnames() (NetcdfReader method) read_vdw() (QCInput static method) real (Wavefunction attribute) real_space_energy (EwaldSummation property) real_space_energy_matrix (EwaldSummation property) rec_lattice (KPathBase property) Reciprocal (KpointsSupportedModes attribute) reciprocal_density (LobsterSet attribute) (MPAbsorptionSet attribute) (MPHSEBSSet attribute) (MPNMRSet attribute) (MPNonSCFSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) (MVLGWSet attribute) reciprocal_lattice (Lattice property) reciprocal_lattice_crystallographic (Lattice property) reciprocal_space_energy (EwaldSummation property) reciprocal_space_energy_matrix (EwaldSummation property) reconstruction_json (ReconstructionGenerator attribute) ReconstructionGenerator (class in pymatgen.core.surface) rectangle_crosses_area() (DistanceAngleAreaNbSetWeight method) rectangle_surface_intersection() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) recursive_update() (in module pymatgen.io.aims.sets.base) redo_next_change() (StandardTransmuter method) (TransformedStructure method) redraw() (StructureVis method) reduce_formula() (in module pymatgen.core.composition) reduce_mat() (GrainBoundaryGenerator static method) reduce_structure (VaspInputSet attribute) reduce_vectors() (in module pymatgen.analysis.interfaces.zsl) reduced_composition (Composition property) reduced_formula (Composition property) (Entry property) (Ion property) (SiteCollection property)

ref_entries (SurfaceEnergyPlotter attribute) ref_permutation() (CoordinationGeometry method) ref_separation_perm (SeparationPlane property) refine_rotation() (SquareTensor method) reflection() (SymmOp static method) reflectivity (Element attribute) (ElementBase attribute) refractive_index (Element attribute) (ElementBase attribute) refresh_aliases() (OptimadeRester method) rel_angle() (in module pymatgen.analysis.interfaces.zsl) rel_strain() (in module pymatgen.analysis.interfaces.zsl) relabel_sites() (SiteCollection method) relative_energies (Xmu property) relax() (Molecule method) (Structure method) relax_cell (RelaxSetGenerator attribute), [1] RelaxationAnalyzer (class in pymatgen.analysis.structure_analyzer) RelaxationMethod (class in pymatgen.io.abinit.abiobjects) RelaxSet (class in pymatgen.io.cp2k.sets) RelaxSetGenerator (class in pymatgen.io.aims.sets.core) rem_template() (QCInput static method) remove_bond() (BabelMolAdaptor method) remove_charges() (Composition method) remove_command() (LammpsInputFile method) remove_nodes() (MoleculeGraph method) (StructureGraph method) remove_non_ground_states() (EntrySet method) remove_option() (AdfKey method) remove_oxidation_states() (SiteCollection method) remove_parameters() (AimsInputSet method) remove_site_property() (SiteCollection method) remove_sites() (Molecule method) (Structure method) remove_species() (Molecule method) (Structure method) remove_spin() (SiteCollection method) remove_stage() (LammpsInputFile method) remove_subkey() (AdfKey method) remove_vars() (AbstractInput method) RemoveDuplicatesFilter (class in pymatgen.alchemy.filters) RemoveExistingFilter (class in pymatgen.alchemy.filters) RemoveSitesTransformation (class in pymatgen.transformations.site_transformations) RemoveSpeciesTransformation (class in pymatgen.transformations.standard_transformations) REMS (Res attribute) rems (ResProvider property) rename_stage() (LammpsInputFile method) reorient_z() (in module pymatgen.analysis.adsorption) repair_broken_bonds() (SlabGenerator method) replace() (Composition method) (Structure method) replace_all (OverwriteMagmomMode attribute) replace_all_if_undefined (OverwriteMagmomMode attribute) replace_group() (MoleculeGraph method) replace_species() (SiteCollection method) ReplaceSiteSpeciesTransformation (class in pymatgen.transformations.site_transformations) replicate_input() (BasicMultiDataset class method) Report (class in pymatgen.io.pwmat.outputs) required_params (Control attribute) Res (class in pymatgen.io.res) ResCELL (class in pymatgen.io.res) ResError ResIO (class in pymatgen.io.res) ResParseError ResParser (class in pymatgen.io.res) respect_sign (OverwriteMagmomMode attribute) respect_zeros (OverwriteMagmomMode attribute) ResProvider (class in pymatgen.io.res) ResSFAC (class in pymatgen.io.res) restore_site_properties() (PackmolRunner method) results (AimsOutCalcChunk property) (EOSBase property) resumes (GaussianOutput attribute) ResWriter (class in pymatgen.io.res) reverse_search_for() (AimsOutChunk method) Rf (Element attribute) Rg (Element attribute) Rh (Element attribute) rhl1() (KPathSetyawanCurtarolo method) rhl2() (KPathSetyawanCurtarolo method) rhombohedral() (Lattice class method) rigidity_modulus (Element attribute) (ElementBase attribute) ring (CriticalPointType attribute) RLSVolumePredictor (class in pymatgen.analysis.structure_prediction.volume_predictor) Rn (Element attribute) root() (PawXmlSetup method) rotate() (Tensor method) (TensorCollection method) rotate_sites() (Molecule method) (Structure method) rotate_view() (StructureVis method) rotateCoords() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) rotateCoordsOpt() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) rotation_matrix (SymmOp property) rotation_matrix_vectors() (HungarianOrderMatcher static method) RotationTransformation (class in pymatgen.transformations.standard_transformations) rotor_conformer() (BabelMolAdaptor method) rotoreflection() (SymmOp static method) round() (Tensor method) (TensorCollection method) round_to_sigfigs() (in module pymatgen.util.num) route (GaussianOutput attribute) row (ElementBase property) Ru (Element attribute) run() (BoltztrapRunner method) (FiestaRun method) (GulpCaller method) (IcetSQS method) (LammpsRunner method) (Nwchem2Fiesta method) (PackmolRunner method) (PackmolSet method) run_mcsqs() (in module pymatgen.command_line.mcsqs_caller) run_stats (Outcar attribute) run_type (AdfOutput attribute) (Cp2kOutput property) (Vasprun property) run_vasp() (VaspInput method) rxn (ConversionVoltagePair attribute), [1]

S

S (Element attribute) s (Orbital attribute) (OrbitalType attribute) s_block (ElementType attribute) safe_separation_permutations() (SeparationPlane method) safeset() (Section method) same_branch_splines() (Polarization method) sampling_radii (Outcar attribute) satisfies_constraint() (MagOrderParameterConstraint method) save() (ChemEnvConfig method) (VoltageProfilePlotter method) save_data() (BorgQueen method) save_environments_figure() (StructureEnvironments method) save_plot() (BSPlotter method) (CohpPlotter method) (DosPlotter method) (GruneisenPlotter method) (PhononBSPlotter method) (PhononDosPlotter method) (SpectrumPlotter method) save_plot_gs() (GruneisenPhononBSPlotter method) save_scan_plot() (GaussianOutput method), [1] save_spectre_plot() (GaussianOutput method) saxis (MPSOCSet attribute) Sb (Element attribute) Sc (Element attribute) scale() (Lattice method) (VolumetricData method) scale_and_clamp() (in module pymatgen.analysis.chemenv.utils.math_utils) scale_lattice() (Structure method) SCALED_INTENSITY_TOL (AbstractDiffractionPatternCalculator attribute) scaled_wulff() (NanoscaleStability method) ScaleToRelaxedTransformation (class in pymatgen.transformations.standard_transformations) scan_directory() (PseudoParser method) SCAN_OPT (TaskType attribute) scan_template() (QCInput static method) scatter_hist() (AbinitTimer method) Scf (class in pymatgen.io.cp2k.inputs) sch_symbol (PointGroupOperations attribute) screened_energies (HeisenbergScreener attribute) screened_structures (HeisenbergScreener attribute) Screening (class in pymatgen.io.abinit.abiobjects) Se (Element attribute) se_analyzers (NanoscaleStability attribute) search_for_all() (AimsOutChunk method) search_fragment_entries() (BondDissociationEnergies method) Section (class in pymatgen.io.cp2k.inputs) section_names() (AbinitTimerParser method) SectionList (class in pymatgen.io.cp2k.inputs) seebeck_eff_mass_from_carr() (in module pymatgen.electronic_structure.boltztrap) seebeck_eff_mass_from_seebeck_carr() (in module pymatgen.electronic_structure.boltztrap) seebeck_spb() (in module pymatgen.electronic_structure.boltztrap) seed (AirssProvider property) (AirssTITL attribute) select() (PseudoTable method) select_family() (PseudoTable method) select_rows() (PseudoTable method) select_symbols() (PseudoTable method) selective_dynamics (Poscar attribute) (Poscar property) SelfCSMNbSetWeight (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) SelfEnergy (class in pymatgen.io.abinit.abiobjects) selling_dist() (Lattice method) selling_vector (Lattice property) separation_in_list() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) SeparationPlane (class in pymatgen.analysis.chemenv.coordination_environments.coordination_geometries) serial_assimilate() (BorgQueen method) serialize_with_pickle() (PymatgenTest method) set() (Section method) set_all_variables() (SurfaceEnergyPlotter method) set_animated_movie_options() (MultiStructuresVis method) set_args() (LammpsInputFile method) set_auxiliary_basis_set() (FiestaInput method) set_bse_options() (FiestaInput method) set_charge() (DftSet method) (Structure method) set_charge_and_spin() (Molecule method) set_charge_atom() (LammpsData method) set_charge_atom_type() (LammpsData method) set_comment() (BasicAbinitInput method) set_gamma_sampling() (BasicAbinitInput method) set_gw_options() (FiestaInput method) set_info() (in module pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) set_kmesh() (BasicAbinitInput method) set_kpath() (BasicAbinitInput method) set_mix (MVLSlabSet attribute) set_n_nlmo() (BasisSetReader method) set_node_attributes() (MoleculeGraph method) (StructureGraph method) set_option() (AbstractChemenvStrategy method) set_parameter() (StandardTransmuter method) (TransformedStructure method) set_parameters() (AimsInputSet method) set_spin_mode() (BasicAbinitInput method) set_structure() (AimsInputSet method) (BasicAbinitInput method) (LocalGeometryFinder method) (MultiStructuresVis method) (StructureVis method) set_structure_environments() (AbstractChemenvStrategy method) set_structures() (MultiStructuresVis method) set_symbols() (Potcar method) set_temperature() (Poscar method) set_vars() (AbstractInput method) set_vars_ifnotin() (AbstractInput method) set_volumetric_data() (Wavefunction method) setitem() (Section method) settings (BaseLammpsGenerator attribute), [1] setup() (ChemEnvConfig method) setup_atom_environment_subgraph() (StructureConnectivity method) setup_atom_environments_subgraph() (StructureConnectivity method) setup_connectivity_description() (StructureConnectivity method) setup_cp2k_data() (in module pymatgen.cli.pmg_config) setup_environment_subgraph() (StructureConnectivity method) setup_environments_subgraph() (StructureConnectivity method) setup_explicit_indices_local_geometry() (LocalGeometryFinder method) setup_local_geometry() (LocalGeometryFinder method) setup_neighbors_distances_and_angles() (DetailedVoronoiContainer method) setup_options() (AbstractChemenvStrategy method) setup_ordered_indices_local_geometry() (LocalGeometryFinder method) setup_package_options() (ChemEnvConfig method) setup_parameter() (LocalGeometryFinder method) setup_parameters() (AbstractRatioFunction method) (ConnectivityFinder method) (LocalGeometryFinder method) setup_potcars() (in module pymatgen.cli.pmg_config) setup_random_indices_local_geometry() (LocalGeometryFinder method) setup_random_structure() (LocalGeometryFinder method) setup_spline() (NEBAnalysis method) setup_statistic_lists() (LightStructureEnvironments method) setup_structure() (LocalGeometryFinder method) setup_test_perfect_environment() (LocalGeometryFinder method) setup_voronoi_list() (DetailedVoronoiContainer method) SFAC (Res attribute) Sg (Element attribute) sg_symbol_from_int_number() (in module pymatgen.symmetry.groups) sgraph (VampireCaller attribute) sgraphs (HeisenbergMapper attribute) sha256_computed_file_hash (PotcarSingle property) shape_factor (WulffShape property) ShiftMode (class in pymatgen.io.abinit.inputs) SHORT_NAME (AngleNbSetWeight attribute) (AnglePlateauNbSetWeight attribute) (CNBiasNbSetWeight attribute) (DeltaCSMNbSetWeight attribute) (DeltaDistanceNbSetWeight attribute) (DistanceAngleAreaNbSetWeight attribute) (DistanceNbSetWeight attribute) (DistancePlateauNbSetWeight attribute) (NormalizedAngleDistanceNbSetWeight attribute) (SelfCSMNbSetWeight attribute) show() (BSPlotter method) (CohpPlotter method) (DosPlotter method) (GruneisenPlotter method) (PDPlotter method) (PhononBSPlotter method) (PhononDosPlotter method) (PourbaixPlotter method) (SpectrumPlotter method) (StructureVis method) (VoltageProfilePlotter method) (WulffShape method) show_area (WulffShape attribute) show_graph() (ConnectedComponent method) show_gs() (GruneisenPhononBSPlotter method) show_plot() (AbstractDiffractionPatternCalculator method) show_proj() (PhononBSPlotter method) Si (Element attribute) sigma (DielectricFunctionCalculator attribute) (GrainBoundary property) sigma_11 (ChemicalShielding.MehringNotation attribute) sigma_22 (ChemicalShielding.MehringNotation attribute) sigma_33 (ChemicalShielding.MehringNotation attribute) sigma_from_site_prop (GrainBoundary property) sigma_iso (ChemicalShielding.HaeberlenNotation attribute) (ChemicalShielding.MarylandNotation attribute) (ChemicalShielding.MehringNotation attribute) silence() (Section method) simple_pca() (in module pymatgen.analysis.chempot_diagram) SimpleAbundanceChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) SimpleGraphCycle (class in pymatgen.analysis.chemenv.utils.graph_utils) SimplestChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) SimpleVaspToComputedEntryDrone (class in pymatgen.apps.borg.hive) Simplex (class in pymatgen.util.coord) simplex_dim (Simplex attribute) simplices (PhaseDiagram attribute) single_cap_hints() (CoordinationGeometry.NeighborsSetsHints method) SinglePointSet (class in pymatgen.io.qchem.sets) Site (class in pymatgen.core.sites) site (ConnectedSite attribute) site_contains_environment() (LightStructureEnvironments method) site_has_clear_environment() (LightStructureEnvironments method) site_is_of_motif_type() (in module pymatgen.analysis.local_env) site_properties (SiteCollection property) site_symbols (Poscar property) (Xdatcar property) site_weighted_spectrum() (in module pymatgen.analysis.xas.spectrum) SiteCollection (class in pymatgen.core.structure) SitePotential (class in pymatgen.io.lobster.outputs) sitepotentials_loewdin (SitePotential attribute) sitepotentials_Loewdin (SitePotential property) sitepotentials_mulliken (SitePotential attribute) sitepotentials_Mulliken (SitePotential property) sites (ResProvider property) (SiteCollection property) Slab (class in pymatgen.core.surface) slab (WorkFunctionAnalyzer attribute) slab_from_csl() (GrainBoundaryGenerator static method) slab_mode (MVLGBSet attribute) slab_scale_factor (SlabGenerator attribute) SlabEntry (class in pymatgen.analysis.surface_analysis) slabgen_params (ReconstructionGenerator attribute) SlabGenerator (class in pymatgen.core.surface) SlabTransformation (class in pymatgen.transformations.advanced_transformations) slme() (in module pymatgen.analysis.solar.slme) Sm (Element attribute) small_gap_multiply (MPNMRSet attribute) (MPNonSCFSet attribute) (MPSOCSet attribute) (MPStaticSet attribute) Smear (class in pymatgen.io.cp2k.inputs) smear() (Spectrum method) Smearing (class in pymatgen.io.abinit.abiobjects) smootherstep() (CSMFiniteRatioFunction method) (DeltaCSMRatioFunction method) (in module pymatgen.analysis.chemenv.utils.math_utils) (RatioFunction method) smoothness() (EnergyTrend method) (Polarization method) smoothstep() (CSMFiniteRatioFunction method) (in module pymatgen.analysis.chemenv.utils.math_utils) (RatioFunction method) smx_template() (QCInput static method) Sn (Element attribute) snyder_ac() (ElasticTensor method) snyder_opt() (ElasticTensor method) snyder_total() (ElasticTensor method) SocketIOSetGenerator (class in pymatgen.io.aims.sets.core) SOCSpillage (class in pymatgen.analysis.topological.spillage) softmatch() (AtomicMetadata method) (BasisInfo method) (PotentialInfo method) solid_angle() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) (in module pymatgen.analysis.local_env) (in module pymatgen.analysis.structure_analyzer) solid_angles() (CoordinationGeometry method) SolidAngleError solve_equilibrium_point() (NanoscaleStability method) solvent_template() (QCInput static method) sort() (MoleculeGraph method) (Structure method) (StructureGraph method) sort_by_z() (PseudoTable method) sort_separation() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) sort_separation_tuple() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) sort_structure (VaspInputSet attribute) sorted() (PseudoTable method) sorted_sites (WorkFunctionAnalyzer attribute) source (StructureEnvironments.NeighborsSet property) (Xmu property) space_dim (Simplex attribute) SpaceGroup (class in pymatgen.symmetry.groups) spacegroup_label (AirssProvider property) (AirssTITL attribute)

SpacegroupAnalyzer (class in pymatgen.symmetry.analyzer) SpacegroupOperations (class in pymatgen.symmetry.analyzer) spec (Potcar property) special_formulas (Composition attribute) Specie (class in pymatgen.core.periodic_table) specie (Ion attribute) (Site property) specie_num (Ion attribute) specie_potential_lines() (GulpIO static method) SpecieProximityFilter (class in pymatgen.alchemy.filters) species (AimsOutCalcChunk property) Species (class in pymatgen.core.periodic_table) species (CorrectionCalculator attribute) (ResSFAC attribute) (Site property) (SiteCollection property) species_and_occu (SiteCollection property) species_by_znucl() (in module pymatgen.io.abinit.abiobjects) species_string (Site property) SpeciesComparator (class in pymatgen.analysis.structure_matcher) SpeciesMaxDistFilter (class in pymatgen.alchemy.filters) Spectrum (class in pymatgen.core.spectrum) spectrum_type (XAS attribute) SpectrumPlotter (class in pymatgen.vis.plotters) Spin (class in pymatgen.electronic_structure.core) spin (Ion attribute) (Outcar attribute) (Report property) (Species property) spin_data (VolumetricData property) spin_multiplicity (GaussianOutput attribute) (IMolecule property) spin_polarization (CompleteDos property) spin_polarized (Cp2kOutput property) (MITMDSet attribute) (MPMDSet attribute) (MVLNPTMDSet attribute) spin_state (AimsCube attribute), [1] SpinComparator (class in pymatgen.analysis.structure_matcher) SpinMode (class in pymatgen.io.abinit.abiobjects) spline() (EnergyTrend method) spline_functions() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils) split_datasets() (BasicMultiDataset method) split_molecule_subgraphs() (MoleculeGraph method) Sqs (class in pymatgen.command_line.mcsqs_caller) sqs_kwarg_names (IcetSQS attribute) sqs_methods (IcetSQS attribute) SQSTransformation (class in pymatgen.transformations.advanced_transformations) SquareTensor (class in pymatgen.core.tensors) sr (BasisInfo attribute), [1] Sr (Element attribute) stable_entries (InsertionElectrode attribute) (PhaseDiagram property) (PourbaixDiagram property) stable_u_range_dict() (SurfaceEnergyPlotter method) stages_names (LammpsInputFile property) standard_calculations_from_vasp_files() (Lobsterin class method) standard_orientation (GaussianOutput attribute) standardize (VaspInputSet attribute) standardize_structure() (in module pymatgen.io.vasp.sets) StandardTransmuter (class in pymatgen.alchemy.transmuters) start_temp (MITMDSet attribute) (MPMDSet attribute) (MVLNPTMDSet attribute) StaticSet (class in pymatgen.io.cp2k.sets) StaticSetGenerator (class in pymatgen.io.aims.sets.core) stationary_type (GaussianOutput attribute) stats_article_weights_parameters() (MultiWeightsChemenvStrategy class method) step_func() (in module pymatgen.io.vasp.optics) step_methfessel_paxton() (in module pymatgen.io.vasp.optics) stitch() (XAS method) str2float() (in module pymatgen.io.cif) str2l() (in module pymatgen.io.abinit.pseudos) str_delimited() (in module pymatgen.util.string) STR_FIELDS (AbinitTimerSection attribute) Strain (class in pymatgen.analysis.elasticity.strain) strain (SubstrateMatch attribute) strategy (HeisenbergMapper attribute) STRATEGY_DESCRIPTION (AbstractChemenvStrategy attribute) (MultiWeightsChemenvStrategy attribute) (SimpleAbundanceChemenvStrategy attribute) (SimplestChemenvStrategy attribute) (WeightedNbSetChemenvStrategy attribute) STRATEGY_INFO_FIELDS (AbstractChemenvStrategy attribute) STRATEGY_OPTIONS (AbstractChemenvStrategy attribute) (SimpleAbundanceChemenvStrategy attribute) (SimplestChemenvStrategy attribute) StrategyOption (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) stream_has_colors() (in module pymatgen.util.string) stress (AimsOutCalcChunk property) (AimsOutput property) Stress (class in pymatgen.analysis.elasticity.stress) stresses (AimsOutCalcChunk property) (AimsOutput property) string (ResWriter property) STRING_KEYWORDS (Lobsterin attribute) STRING_MODE (Species attribute) (Stringify attribute) Stringify (class in pymatgen.util.string) structure (AimsGeometryIn property) (AimsOutCalcChunk property) (BandStructure attribute) (BasicAbinitInput property) Structure (class in pymatgen.core.structure) structure (CombinedData property) (CompleteCohp attribute) (CompleteDos attribute) (ComputedStructureEntry property) (ExcitingInput attribute) (Fatband attribute) (KPathBase property) (LammpsData property) (MITMDSet attribute) (MPSOCSet property) (Poscar attribute) (ResProvider property) (ValenceIonicRadiusEvaluator property) (VaspInputSet property) (VolumetricData attribute) (WulffShape attribute) structure_contains_atom_environment() (LightStructureEnvironments method) structure_from_abivars() (in module pymatgen.io.abinit.abiobjects) structure_from_file() (ResIO class method) structure_from_ncdata() (in module pymatgen.io.abinit.netcdf) structure_from_str() (Mcsqs static method) (ResIO class method) structure_graph() (Critic2Analysis method) structure_has_clear_environments() (LightStructureEnvironments method) structure_lines() (GulpIO static method) STRUCTURE_REFINEMENT_NONE (LocalGeometryFinder attribute) STRUCTURE_REFINEMENT_REFINED (LocalGeometryFinder attribute) STRUCTURE_REFINEMENT_SYMMETRIZED (LocalGeometryFinder attribute) structure_summary (AimsOutput property) structure_symmetry (Header property) structure_to_abivars() (in module pymatgen.io.abinit.abiobjects) structure_to_file() (ResIO class method) structure_to_str() (ResIO class method) structure_transform() (Tensor method) StructureConnectivity (class in pymatgen.analysis.chemenv.connectivity.structure_connectivity) StructureEnvironments (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments) StructureEnvironments.NeighborsSet (class in pymatgen.analysis.chemenv.coordination_environments.structure_environments) StructureError StructureGraph (class in pymatgen.analysis.graphs) StructureInteractorStyle (class in pymatgen.vis.structure_vtk) StructureMatcher (class in pymatgen.analysis.structure_matcher) StructureNL (class in pymatgen.util.provenance) structures (AdfOutput attribute) (AimsOutput property) (GaussianOutput attribute) (in module pymatgen.command_line.enumlib_caller) (TransformedStructure property) (Vasprun property) (Xdatcar attribute) structures_allowed (BrunnerNNReal property) (BrunnerNNReciprocal property) (BrunnerNNRelative property) (CovalentBondNN property) (Critic2NN property) (CrystalNN property) (CutOffDictNN property) (EconNN property) (JmolNN property) (LobsterNeighbors property) (MinimumDistanceNN property) (MinimumOKeeffeNN property) (MinimumVIRENN property) (NearNeighbors property) (OpenBabelNN property) (VoronoiNN property) structures_input_orientation (GaussianOutput attribute) StructureVis (class in pymatgen.vis.structure_vtk) style (Kpoints property) sub_chempots() (in module pymatgen.analysis.surface_analysis) sub_keys (AdfKey attribute) subs() (in module pymatgen.analysis.elasticity.elastic) substitute() (Molecule method) (Structure method) substitute_group() (MoleculeGraph method) (StructureGraph method) SubstituteSurfaceSiteTransformation (class in pymatgen.transformations.advanced_transformations) SubstitutionPredictor (class in pymatgen.analysis.structure_prediction.substitution_probability) SubstitutionPredictorTransformation (class in pymatgen.transformations.advanced_transformations) SubstitutionProbability (class in pymatgen.analysis.structure_prediction.substitution_probability) SubstitutionTransformation (class in pymatgen.transformations.standard_transformations) Substitutor (class in pymatgen.analysis.structure_prediction.substitutor) substrate (Interface property) substrate_indices (Interface property) substrate_layers (Interface property) substrate_miller (SubstrateMatch attribute) substrate_sites (Interface property) substrate_sl_vectors (ZSLMatch attribute) substrate_termination (Interface property) substrate_transformation (ZSLMatch attribute) substrate_vectors (ZSLMatch attribute) SubstrateAnalyzer (class in pymatgen.analysis.interfaces.substrate_analyzer) SubstrateMatch (class in pymatgen.analysis.interfaces.substrate_analyzer) subsurface_sites() (AdsorbateSiteFinder method) Subsys (class in pymatgen.io.cp2k.inputs) sulfide_type() (in module pymatgen.analysis.structure_analyzer) sum_sections() (AbinitTimer method) summarize() (AbinitTimerParser method) summary (AbinitPseudo property) (BaderAnalysis property) (ChargemolAnalysis property) (NcAbinitPseudo property) (PawXmlSetup property) (Pseudo property) summed_icohp (IcohpValue attribute) (IcohpValue property) summed_orbital_icohp (IcohpValue property) SupercellTransformation (class in pymatgen.transformations.standard_transformations) superconduction_temperature (Element attribute) (ElementBase attribute) SuperTransformation (class in pymatgen.transformations.advanced_transformations) supported_modes (Kpoints attribute) SUPPORTED_MODES (MPAbsorptionSet attribute) (MVLGWSet attribute) supported_units (ArrayWithUnit property) (FloatWithUnit property) supports_soc (AbinitPseudo property) (PawAbinitPseudo property) (PawXmlSetup property) (Pseudo property) surface_area (Slab property) (SlabEntry property) (WulffShape property) surface_chempot_range_map() (SurfaceEnergyPlotter method) surface_energy() (SlabEntry method) surface_sites (AdsorbateSiteFinder property) SurfaceEnergyPlotter (class in pymatgen.analysis.surface_analysis) svp_template() (QCInput static method) sym_prec (VaspInputSet attribute) symbol (Deformation attribute) (DummySpecies property) (Element attribute) (ElementBase attribute) (NthOrderElasticTensor attribute) (PointGroup attribute) (PotcarSingle property) (Pseudo property) (SpaceGroup attribute) (Strain attribute) (Stress attribute) (Tensor attribute) symbol_set (SiteCollection property) symbols (Potcar property) symm_group_cubic() (in module pymatgen.core.interface) symm_reduce() (AdsorbateSiteFinder method) Symmetric (ShiftMode attribute) symmetrically_add_atom() (Slab method) symmetrically_remove_atoms() (Slab method) symmetrize_molecule() (PointGroupAnalyzer method) symmetrized (Tensor property) (TensorCollection property) SymmetrizedStructure (class in pymatgen.symmetry.structure) symmetry_measure() (in module pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder) symmetry_measure_type (AbstractChemenvStrategy property) symmetry_ops (PointGroup attribute) (SymmetryGroup property) symmetry_reduce() (in module pymatgen.core.tensors) SymmetryGroup (class in pymatgen.symmetry.groups) SymmetryModel (class in pymatgen.analysis.energy_models) SymmetryUndetermined SymmOp (class in pymatgen.core.operations) symprec (NanoscaleStability attribute) symsigma (SelfEnergy property)

T

T (Element attribute) Ta (Element attribute) tag_structure() (JahnTellerAnalyzer method) tags (AbstractFeffInputSet property) Tags (class in pymatgen.io.feff.inputs) tags (FEFFDictSet property) TargetedPenaltiedAbundanceChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) TaskType (class in pymatgen.ext.matproj_legacy) Tb (Element attribute) Tc (Element attribute) tdensities (Doscar attribute) (Doscar property) tdos (Doscar attribute) (Doscar property) (GruneisenParameter property) (KpointOptProps attribute) (Vasprun attribute) Te (Element attribute) tem_dots() (TEMCalculator method) TEMCalculator (class in pymatgen.analysis.diffraction.tem) Temp (in module pymatgen.core.units) temp (QuasiRRHO attribute) temperature (Poscar attribute) TemperatureEnergyAdjustment (class in pymatgen.entries.computed_entries) template (BaseLammpsGenerator attribute), [1] TemplateInputGen (class in pymatgen.io.template) Tensor (class in pymatgen.core.tensors) TensorCollection (class in pymatgen.core.tensors) TensorMapping (class in pymatgen.core.tensors) term_symbols (ElementBase property) tersoff_input() (GulpIO method) tersoff_potential() (GulpIO static method) TersoffPotential (class in pymatgen.command_line.gulp_caller) test() (AbstractStructureFilter method) (ChargeBalanceFilter method) (ContainsSpecieFilter method) (RemoveDuplicatesFilter method) (RemoveExistingFilter method) (SpecieProximityFilter method) (SpeciesMaxDistFilter method) TEST_2D_POINTS (Plane attribute) TEST_STRUCTURES (PymatgenTest attribute) tet() (KPathSetyawanCurtarolo method) tet_coord() (in module pymatgen.analysis.phase_diagram) tetragonal() (Lattice class method) Text() (in module pymatgen.util.due) Th (Element attribute) theories (NwTask attribute) thermal_conductivity (Element attribute) (ElementBase attribute) thermal_conductivity() (QuasiHarmonicDebyeApprox method) thermal_conductivity_slack() (GruneisenParameter method) thermal_expansion_coeff() (ElasticTensorExpansion method) ThermalDisplacementMatrices (class in pymatgen.phonon.thermal_displacements) ThermoData (class in pymatgen.analysis.thermochemistry) ThermoPlotter (class in pymatgen.phonon.plotter) Ti (Element attribute) Time (in module pymatgen.core.units) time_step (MITMDSet attribute) (MPMDSet attribute) (MVLNPTMDSet attribute) timers() (AbinitTimerParser method) timing (Lobsterout attribute) TITL (Res attribute) title (ExcitingInput attribute) (GaussianOutput attribute) Tl (Element attribute) Tm (Element attribute) tm_header() (NcAbinitHeader static method) to() (ArrayWithUnit method) (FloatWithUnit method) (IMolecule method) (IStructure method) (SiteCollection method) to_abivars() (AbivarAble method) (Constraints method) (Electrons method) (ElectronsAlgorithm method) (ExcHamiltonian method) (HilbertTransform method) (KSampling method) (ModelDielectricFunction method) (PPModel method) (RelaxationMethod method) (Screening method) (SelfEnergy method) (Smearing method) (SpinMode method) to_ase_atoms() (SiteCollection method) to_bson_voronoi_list2() (DetailedVoronoiContainer method) to_cell() (IStructure method) to_conventional() (IStructure method) to_csv() (AbinitTimer method) (EntrySet method) to_csvline() (AbinitTimerSection method) to_cube() (VolumetricData method) to_data_dict (Composition property) to_dict() (AbinitTimerSection method) to_displacements() (Trajectory method) to_file() (Control method) (ForceField method) (SiteCollection method)

to_hdf5() (VolumetricData method) to_html_string() (Stringify method) to_input() (GaussianOutput method), [1] to_json() (LibxcFunc method) to_latex_string() (Stringify method) (SymmetryGroup method) to_lattice() (LammpsBox method) to_matrix() (in module pymatgen.analysis.solar.slme) to_positions() (Trajectory method) to_pretty_string() (Composition method) (Ion method) (PourbaixEntry method) (Species method) (Stringify method) to_primitive() (IStructure method) to_reduced_dict (Composition property) (Ion property) to_snl() (TransformedStructure method) to_str() (AbinitHeader method) (AbstractInput method) (BasicAbinitInput method) (BasicMultiDataset method) (GaussianInput method) (Mcsqs method) (Prismatic method) (Pseudo method) (XSF method) to_string() (AbinitHeader method) to_structure_with_site_properties_Ucif() (ThermalDisplacementMatrices method) to_table() (AbinitTimer method) (PseudoTable method) to_tuple() (AbinitTimerSection method) to_unicode_string() (Stringify method) to_unit_cell() (PeriodicSite method) to_weight_dict (Composition property) TOLERANCE (BalancedReaction attribute) top_grain (GrainBoundary property) Topology (class in pymatgen.io.lammps.data) tot_corner_sites (WulffShape property) tot_edges (WulffShape property) totable() (AbinitTimer method) (ParallelEfficiency method) total_electrons (Composition property) total_energy (EwaldSummation property) (SubstrateMatch property) total_energy_matrix (EwaldSummation property) total_icohp (ICOHPNeighborsInfo attribute) total_mag (Outcar attribute) total_spectrum (Eels property) total_spilling (Lobsterout attribute) total_surface_energy (WulffShape property) Trajectory (class in pymatgen.core.trajectory) trans (SquareTensor property) trans_matrix (ReconstructionGenerator attribute) trans_v() (ElasticTensor method) transfer_matrices (LobsterMatrices attribute) transform() (Tensor method) (TensorCollection method) transform_coords() (JonesFaithfulTransformation method) transform_entries() (CompoundPhaseDiagram method) transform_lattice() (JonesFaithfulTransformation method) transform_symmop() (JonesFaithfulTransformation method) transform_tensor() (SymmOp method) transform_to_length() (CrystalNN static method) transformation_string (JonesFaithfulTransformation property) transformation_to_string() (in module pymatgen.util.string) transformed_structures (StandardTransmuter attribute) TransformedPDEntry (class in pymatgen.analysis.phase_diagram) TransformedPDEntryError TransformedStructure (class in pymatgen.alchemy.materials) transition_metal (ElementType attribute) TransitionStateSet (class in pymatgen.io.qchem.sets) translate_sites() (Molecule method) (Structure method) TranslateSitesTransformation (class in pymatgen.transformations.site_transformations) translation_vector (SymmOp property) tria() (KPathSetyawanCurtarolo method) triangular_coord() (in module pymatgen.analysis.phase_diagram) trib() (KPathSetyawanCurtarolo method) triple_cap_hints() (CoordinationGeometry.NeighborsSetsHints method) true_names (Poscar attribute) Ts (Element attribute) TWO_THETA_TOL (AbstractDiffractionPatternCalculator attribute) type (AimsCube attribute), [1] (CriticalPoint property) (MagneticDeformation attribute) Type (OrbitalDescription attribute) type (Pseudo property) (XcFunc.type_name attribute) type() (XcFunc method) Type2 (OrbitalDescription attribute) type_idx_from_symbol() (EtsfReader method) types (Charge attribute) (SitePotential attribute) types_and_weights_of_connections (StructureGraph property) types_of_coordination_environments() (StructureGraph method) types_of_magnetic_specie (CollinearMagneticStructureAnalyzer property) types_of_magnetic_species (CollinearMagneticStructureAnalyzer property) types_of_specie (SiteCollection property) types_of_species (SiteCollection property)

U

U (Element attribute) U1U2U3 (ThermalDisplacementMatrices property) ucell_entry (SurfaceEnergyPlotter attribute) Ucif (ThermalDisplacementMatrices property) UCorrection (class in pymatgen.entries.compatibility) uncertainty (CompositionEnergyAdjustment property) (EnergyAdjustment property) (TemperatureEnergyAdjustment property) UnconvergedVASPWarning uncorrected_energy (ComputedEntry property) uncorrected_energy_per_atom (ComputedEntry property) undo_last_change() (StandardTransmuter method) (TransformedStructure method) unicodeify() (in module pymatgen.util.string) unicodeify_spacegroup() (in module pymatgen.util.string) unicodeify_species() (in module pymatgen.util.string) uniform_labels() (AbstractMolAtomMapper method) (InchiMolAtomMapper method) (IsomorphismMolAtomMapper method) unique_site_ids (HeisenbergMapper attribute) (VampireCaller attribute) uniquelines() (in module pymatgen.analysis.phase_diagram) uniquely_determines_coordination_environments (AbstractChemenvStrategy property) (LightStructureEnvironments property) (LobsterLightStructureEnvironments property) (MultiWeightsChemenvStrategy property) (SimpleAbundanceChemenvStrategy property) (SimplestChemenvStrategy property) (TargetedPenaltiedAbundanceChemenvStrategy property) (WeightedNbSetChemenvStrategy property) unit (ArrayWithUnit property) Unit (class in pymatgen.core.units) unit (FloatWithUnit property) unit_type (ArrayWithUnit property) (FloatWithUnit property) UnitError unitized() (in module pymatgen.core.units) units (InputVariable property) (LammpsMinimization property) universal_anisotropy (ElasticTensor property)

Unk (class in pymatgen.io.wannier90) Unknown (Ordering attribute) unknown_field_1 (ResCELL attribute) UnknownPotcarWarning unprocessed_entries (PourbaixDiagram property) unset() (Section method) unset_charge() (IStructure method) unstable_entries (InsertionElectrode attribute) (PhaseDiagram property) (PourbaixDiagram property) unsym_cs_tensor (Outcar attribute) up (Spin attribute) update() (Section method) update_charge_from_potcar() (Vasprun method) update_coordination_environments() (StructureEnvironments method) update_nb_set_environments() (LocalGeometryFinder method) update_potcar_spec() (Vasprun method) update_site_info() (StructureEnvironments method) url (COD attribute) (HistoryNode attribute), [1] Url() (in module pymatgen.util.due) use_cg (ExcHamiltonian property) use_direct_diago (ExcHamiltonian property) use_haydock (ExcHamiltonian property) use_hilbert (Screening property) use_multiprocessing (AbstractTransformation property) (RadialSiteDistortionTransformation property) use_ppmodel (SelfEnergy property) use_structure_charge (VaspInputSet attribute) user_incar_settings (VaspInputSet attribute) user_kpoints_settings (AimsInputGenerator attribute), [1] (VaspInputSet attribute) user_params (AimsInputGenerator attribute), [1] user_potcar_functional (LobsterSet attribute) (MPScanRelaxSet attribute) (MVLRelax52Set attribute) (MVLScanRelaxSet attribute) (VaspInputSet attribute) user_potcar_settings (VaspInputSet attribute) user_supplied_basis (LobsterSet attribute) Ustar (ThermalDisplacementMatrices property)

V

V (Element attribute) v0 (EOSBase property) (QuasiRRHO attribute) V_Hartree_Cube (class in pymatgen.io.cp2k.inputs) V_xx (ElectricFieldGradient property) V_yy (ElectricFieldGradient property) V_zz (ElectricFieldGradient property) vacuum_charge (BaderAnalysis attribute) vacuum_locpot (WorkFunctionAnalyzer attribute) vacuum_over_film (Interface property) vacuum_volume (BaderAnalysis attribute) valence (BasisInfo attribute), [1] (ElementBase property) (Species property) ValenceIonicRadiusEvaluator (class in pymatgen.analysis.local_env) valences (ValenceIonicRadiusEvaluator property) valid (Composition property) validate() (DftSet method) (InputSet method) (LammpsInputSet method) (MultiGraphCycle method) (SimpleGraphCycle method) validate_magmom (VaspInputSet attribute) value (CompositionEnergyAdjustment property) (EnergyAdjustment property) (TemperatureEnergyAdjustment property) value_at() (VolumetricData method) values (RadialFunction attribute) values() (TensorMapping method) VampireCaller (class in pymatgen.command_line.vampire_caller) VampireOutput (class in pymatgen.command_line.vampire_caller) van_arkel_triangle() (in module pymatgen.util.plotting) van_der_waals_radius (Element attribute) (ElementBase attribute) van_der_waals_template() (QCInput static method) vars (AbstractInput property) (BasicAbinitInput property) vasp_type (Wavecar attribute) VaspDoc (class in pymatgen.io.vasp.help) VaspInput (class in pymatgen.io.vasp.inputs) VaspInputGenerator (in module pymatgen.io.vasp.sets) VaspInputSet (class in pymatgen.io.vasp.sets) VaspParseError Vasprun (class in pymatgen.io.vasp.outputs) VaspToComputedEntryDrone (class in pymatgen.apps.borg.hive) vbm (AimsOutCalcChunk property) (AimsOutput property) vdw (VaspInputSet attribute) vec_angle() (in module pymatgen.analysis.interfaces.zsl) vec_area() (in module pymatgen.analysis.interfaces.zsl) vec_to_surface() (GrainBoundaryGenerator static method) vectorsToMatrix() (in module pymatgen.analysis.chemenv.utils.coordination_geometry_utils)

velocities (AimsOutCalcChunk property) (Poscar attribute) (Poscar property) velocity_of_sound (Element attribute) (ElementBase attribute) verbosity() (Keyword method) (KeywordList method) (Section method) (SectionList method) verify_potcar() (PotcarSingle method) version (AtomicMetadata attribute), [1] version_number (AimsOutHeaderChunk property) VHartreeCube (class in pymatgen.io.cp2k.inputs) vibrational_free_energy() (QuasiHarmonicDebyeApprox method) vibrational_internal_energy() (QuasiHarmonicDebyeApprox method) vickers_hardness (Element attribute) (ElementBase attribute) Vinet (class in pymatgen.analysis.eos) virials (Movement property) visualize() (in module pymatgen.analysis.chemenv.utils.scripts_utils) visualize_directionality_quality_criterion() (ThermalDisplacementMatrices method) voigt (Tensor property) (TensorCollection property) voigt_symmetrized (Tensor property) (TensorCollection property) vol (Wavecar attribute) vol_charge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) vol_discharge (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) vol_tetra() (in module pymatgen.analysis.local_env) voltage (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) voltage_pairs (AbstractElectrode attribute), [1] VoltageProfilePlotter (class in pymatgen.apps.battery.plotter) volume (AirssProvider property) (AirssTITL attribute) (DielectricFunctionCalculator attribute) (IStructure property) (LammpsBox property) (Lattice property) (Simplex property) (WulffShape property) VolumetricData (class in pymatgen.io.common) (class in pymatgen.io.vasp.outputs) von_mises (Stress property) von_mises_strain (Strain property) (SubstrateMatch attribute) voronoi_grid_surface_points() (StructureEnvironments.NeighborsSet method) voronoi_parameters_bounds_and_limits() (DetailedVoronoiContainer method) VoronoiAnalyzer (class in pymatgen.analysis.structure_analyzer) VoronoiConnectivity (class in pymatgen.analysis.structure_analyzer) VoronoiNN (class in pymatgen.analysis.local_env)

W

W (Element attribute) w_area_has_intersection() (DistanceAngleAreaNbSetWeight method) w_area_intersection_nbsfh_fbs_onb0() (DistanceAngleAreaNbSetWeight method) walk() (AbinitTimerParser class method) walk_tree() (NetcdfReader method) warning_lines (Lobsterout attribute) was_modified (TransformedStructure property) Wavecar (class in pymatgen.io.vasp.outputs) Waveder (class in pymatgen.io.vasp.outputs) Wavefunction (class in pymatgen.io.lobster.outputs) wavelength_rel() (TEMCalculator method) wavenumber (Xmu property) weight (Composition property) (ConnectedSite attribute) weight() (AngleNbSetWeight method) (AnglePlateauNbSetWeight method) (CNBiasNbSetWeight method) (DeltaCSMNbSetWeight method) (DeltaDistanceNbSetWeight method) (DistanceAngleAreaNbSetWeight method) (DistanceNbSetWeight method) (DistancePlateauNbSetWeight method) (NbSetWeight method) (NormalizedAngleDistanceNbSetWeight method) (SelfCSMNbSetWeight method) weight_statistics (StructureGraph property) weighted_surface_energy (WulffShape property) WeightedNbSetChemenvStrategy (class in pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies) weights (Procar attribute) weisfeiler_lehman_graph_hash() (in module pymatgen.util.graph_hashing) weisfeiler_lehman_subgraph_hashes() (in module pymatgen.util.graph_hashing) width() (PhononBandStructure method) with_dojo_report() (PseudoTable method) with_edges() (MoleculeGraph class method) (StructureGraph class method) with_empty_graph() (MoleculeGraph class method) (StructureGraph class method) with_local_env_strategy() (MoleculeGraph class method) (StructureGraph class method) work_function (WorkFunctionAnalyzer attribute) WorkFunctionAnalyzer (class in pymatgen.analysis.surface_analysis) working_ion (AbstractElectrode attribute) (AbstractElectrode property) (AbstractVoltagePair property) working_ion_entry (AbstractElectrode attribute), [1] (AbstractVoltagePair attribute), [1] (ConversionVoltagePair attribute) write() (AbstractInput method) (BasicMultiDataset method) (QChemDictSet method) (ResWriter method) write_basis_set_file() (DftSet method) write_cif() (ThermalDisplacementMatrices method) write_def() (BoltztrapRunner method) write_energy() (BoltztrapRunner method) write_etree() (ExcitingInput method) write_file() (AdfInput method) (AimsControlIn method) (AimsGeometryIn method) (AtomConfig method) (Atoms method) (BabelMolAdaptor method) (CifWriter method) (Cp2kInput method) (Cssr method) (DataFile method) (ExcitingInput method) (FiestaInput method) (GaussianInput method) (GenKpt method) (Header method) (HighSymmetryPoint method) (Incar method) (InputFile method) (Kpoints method) (LammpsData method) (LammpsInputFile method) (LMTOCtrl method) (NwInput method) (Paths method) (Poscar method) (Potcar method) (PotcarSingle method) (Potential method) (PWInput method) (Tags method) (Unk method) (VolumetricData method) (Wavefunction method) (Xdatcar method) (Xr method) (XYZ method)

write_image() (PDPlotter method) (StructureVis method) write_INCAR() (Lobsterin method) write_input() (AbstractFeffInputSet method) (BoltztrapRunner method) (InputSet method) (MITNEBSet method) (VaspInput method) (VaspInputSet method) write_input_files() (CRESTInput method) write_inputs() (LammpsRun method) write_intrans() (BoltztrapRunner method) write_json() (IRDielectricTensor method) write_KPOINTS() (Lobsterin static method) write_lobsterin() (Lobsterin method) write_multi_job_file() (QCInput static method) write_pdb() (PackmolRunner static method) write_phononwebsite() (PhononBandStructureSymmLine method) write_POSCAR_with_standard_primitive() (Lobsterin static method) write_potential_file() (DftSet method) write_proj() (BoltztrapRunner method) write_string() (ExcitingInput method) write_struct() (BoltztrapRunner method) write_unks() (Wavecar method) write_vasp_input() (StandardTransmuter method) (TransformedStructure method) write_Xdatcar() (Trajectory method) WSWQ (class in pymatgen.io.vasp.outputs) wulff_cv_simp (WulffShape attribute) wulff_from_chempot() (SurfaceEnergyPlotter method) wulff_gform_and_r() (NanoscaleStability method) wulff_pt_list (WulffShape attribute) WulffFacet (class in pymatgen.analysis.wulff) WulffShape (class in pymatgen.analysis.wulff) wyckoff_ids (HeisenbergMapper attribute)

X

X (DummySpecies attribute) (DummySpecies property) (ElementBase property) x (ExcitationSpectrum attribute) (PeriodicSite property) (Site property) (XAS attribute) x_charge (AbstractElectrode property) (AbstractVoltagePair property) x_discharge (AbstractElectrode property) (AbstractVoltagePair property) x_ray_factors() (TEMCalculator method) XAS (class in pymatgen.analysis.xas.spectrum) xc (BasisInfo attribute), [1] (PotentialInfo attribute), [1] Xc_Functional (class in pymatgen.io.cp2k.inputs) xc_functional (MatPESStaticSet attribute)

xcf (XcFunc attribute) XcFunc (class in pymatgen.core.xcfunc) XcFunc.type_name (class in pymatgen.core.xcfunc) XCFunctional (class in pymatgen.io.cp2k.inputs) Xdatcar (class in pymatgen.io.vasp.outputs) Xe (Element attribute) XLABEL (DiffractionPattern attribute) (DOS attribute) (ExcitationSpectrum attribute) (Spectrum attribute) (XAS attribute) (XPS attribute) Xmu (class in pymatgen.io.feff.outputs) XPS (class in pymatgen.analysis.xps) Xr (class in pymatgen.io.xr) XRDCalculator (class in pymatgen.analysis.diffraction.xrd) XSF (class in pymatgen.io.xcrysden) XYZ (class in pymatgen.io.xyz)

Y

Y (Element attribute) y (ExcitationSpectrum attribute) (PeriodicSite property) (Site property) (XAS attribute) y_mod (ElasticTensor property) Yb (Element attribute) yield_figs() (PawXmlSetup method)

YLABEL (DiffractionPattern attribute) (DOS attribute) (ExcitationSpectrum attribute) (Spectrum attribute) (XAS attribute) (XPS attribute) youngs_modulus (Element attribute) (ElementBase attribute)

Z

Z (AbinitPseudo property) (DummySpecies attribute) (DummySpecies property) (Element attribute) (ElementBase attribute) (NcAbinitPseudo property) (PawXmlSetup property) z (PeriodicSite property) Z (Pseudo property) z (Site property) z_int() (in module pymatgen.io.qchem.outputs) Z_val (AbinitPseudo property) (NcAbinitPseudo property) (PawXmlSetup property) (Pseudo property)

ZeoCssr (class in pymatgen.io.zeopp) ZeoVoronoiXYZ (class in pymatgen.io.zeopp) zero_d_graph_to_molecule_graph() (in module pymatgen.analysis.dimensionality) zero_point_energy() (PhononDos method) zero_weighted_reciprocal_density (MPHSEBSSet attribute) zeroed() (Tensor method) (TensorCollection method) zeta (ChemicalShielding.HaeberlenNotation attribute) zlist (PseudoTable property) Zn (Element attribute) zone_axis_filter() (TEMCalculator method) zoom() (StructureVis method) Zr (Element attribute) ZSLGenerator (class in pymatgen.analysis.interfaces.zsl) ZSLMatch (class in pymatgen.analysis.interfaces.zsl) zval_dict_from_potcar() (in module pymatgen.analysis.ferroelectricity.polarization)