Index

A

a (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) AffineOperation (class in httk.atomistic) (class in httk.atomistic.affine_operation) alpha (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) angles (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) apply() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) apply_wrapped() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) ASEAtomsBackend (class in httk.atomistic) (class in httk.atomistic.compat) ASEAtomsProtocol (class in httk.atomistic) (class in httk.atomistic.compat) ASEAtomsView (class in httk.atomistic.ase_atoms_view) asu (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.standardization.ConventionalCellResult attribute) (httk.atomistic.structure_asu.StructureASU property) (httk.atomistic.StructureASU property)

asu_sites (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) asu_structure_from_cif() (in module httk.atomistic) (in module httk.atomistic.cif_structures) asu_structures_from_cif() (in module httk.atomistic) (in module httk.atomistic.cif_structures) ASUSite (class in httk.atomistic) (class in httk.atomistic.asu_structure) ASUStructure (class in httk.atomistic) (class in httk.atomistic.asu_structure) ASUStructureView (class in httk.atomistic) (class in httk.atomistic.asu_structure_view) atomic_number() (in module httk.atomistic) (in module httk.atomistic.elements) attached (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) attached_present (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute)

B

b (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) backend_classes (httk.atomistic.cell_backend.CellBackend attribute) (httk.atomistic.CellBackend attribute) (httk.atomistic.sites_backend.SitesBackend attribute) (httk.atomistic.SitesBackend attribute) (httk.atomistic.species_backend.SpeciesBackend attribute) (httk.atomistic.SpeciesBackend attribute) (httk.atomistic.structure_backend.StructureBackend attribute) (httk.atomistic.StructureBackend attribute) basis (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.cell_api.CellAPI property) (httk.atomistic.cell_class.CellClass property) (httk.atomistic.cell_params.CellParams property) (httk.atomistic.cell_primitive.CellPrimitive property) (httk.atomistic.CellAPI property) (httk.atomistic.CellClass property) (httk.atomistic.CellParams property) (httk.atomistic.CellPrimitive property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.StructureRecord attribute)

basis_precision (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.StructureRecord attribute) basis_to_setting() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) basis_to_standard() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) beta (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) branches (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) build_supercell() (in module httk.atomistic) (in module httk.atomistic.supercell)

C

c (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) cartesian_precision() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) cartesian_sites() (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView method) (httk.atomistic.NumericUnitcellStructureView method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) Cell (class in httk.atomistic) (class in httk.atomistic.cell) cell (httk.atomistic.ASEAtomsBackend property) (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.compat.ASEAtomsBackend property) (httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend property) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureBackend property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_api.StructureAPI property) (httk.atomistic.structure_asu.StructureASU property) (httk.atomistic.structure_primitive.StructurePrimitive property) (httk.atomistic.structure_record_backend.StructureRecordBackend property) (httk.atomistic.StructureAPI property) (httk.atomistic.StructureASU property) (httk.atomistic.StructurePrimitive property) (httk.atomistic.StructureRecordBackend property) (httk.atomistic.unitcell_structure_backend.UnitcellStructureBackend property) (httk.atomistic.UnitcellStructureBackend property) CellAPI (class in httk.atomistic) (class in httk.atomistic.cell_api) CellBackend (class in httk.atomistic) (class in httk.atomistic.cell_backend) CellClass (class in httk.atomistic) (class in httk.atomistic.cell_class) CellClassView (class in httk.atomistic) (class in httk.atomistic.cell_class_view) CellLike (in module httk.atomistic) (in module httk.atomistic.cell_like) CellNumericView (class in httk.atomistic) (class in httk.atomistic.cell_numeric_view) CellParams (class in httk.atomistic) (class in httk.atomistic.cell_params) CellParamsView (class in httk.atomistic) (class in httk.atomistic.cell_params_view) CellPrimitive (class in httk.atomistic) (class in httk.atomistic.cell_primitive) CellPrimitiveView (class in httk.atomistic) (class in httk.atomistic.cell_primitive_view) CellView (class in httk.atomistic) (class in httk.atomistic.cell_view) centering_translations (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property)

centring_type (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) chemical_symbols (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) cif_setting() (in module httk.atomistic) (in module httk.atomistic.cif_structures) compositions (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) concentration (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) conjugated_by() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) conventional_cell() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (in module httk.atomistic) (in module httk.atomistic.standardization) ConventionalCellResult (class in httk.atomistic) (class in httk.atomistic.standardization) coordinate() (httk.atomistic.wyckoff.WyckoffBranch method) (httk.atomistic.WyckoffBranch method) coordinate_precision (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.StructureRecord attribute) coordinates() (httk.atomistic.wyckoff.WyckoffPosition method) (httk.atomistic.WyckoffPosition method) create() (httk.atomistic.Species class method) (httk.atomistic.species.Species class method) crystal_system (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) cubic_supercell() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (in module httk.atomistic) (in module httk.atomistic.supercell) cubicity_score (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute)

D

decomposition() (httk.atomistic.phase_diagram.PhaseDiagram method) (httk.atomistic.PhaseDiagram method) DEFAULT_TOLERANCE (in module httk.atomistic) (in module httk.atomistic.asu_recognition)

determinant() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method)

E

elements (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) energies_per_atom (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) energy_above_hull (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) entry_types() (httk.atomistic.structure_entries.StructureEntryProvider method) (httk.atomistic.StructureEntryProvider method) exact (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.numeric_sites.NumericSites property) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView property) (httk.atomistic.NumericCell property) (httk.atomistic.NumericSites property) (httk.atomistic.NumericUnitcellStructureView property)

expand_sites() (httk.atomistic.asu_structure.ASUStructure method) (httk.atomistic.ASUStructure method) expand_species_at_sites() (httk.atomistic.asu_structure.ASUStructure method) (httk.atomistic.ASUStructure method)

F

for_hall_entry() (httk.atomistic.setting_transform.SettingTransform class method) (httk.atomistic.SettingTransform class method) (httk.atomistic.Spacegroup class method) (httk.atomistic.spacegroup.Spacegroup class method) for_hm_entry() (httk.atomistic.Spacegroup class method) (httk.atomistic.spacegroup.Spacegroup class method) for_setting() (httk.atomistic.Spacegroup class method) (httk.atomistic.spacegroup.Spacegroup class method) free (httk.atomistic.wyckoff.WyckoffBranch property) (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffBranch property) (httk.atomistic.WyckoffPosition property) free_count (httk.atomistic.asu_structure.ASUSite property) (httk.atomistic.ASUSite property) (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property)

free_params (httk.atomistic.asu_structure.ASUSite attribute) (httk.atomistic.ASUSite attribute) from_compositions() (httk.atomistic.phase_diagram.PhaseDiagram class method) (httk.atomistic.PhaseDiagram class method) from_record() (httk.atomistic.affine_operation.AffineOperation class method) (httk.atomistic.AffineOperation class method) (httk.atomistic.wyckoff.WyckoffPosition class method) (httk.atomistic.WyckoffPosition class method) from_species() (httk.atomistic.SpeciesRecord class method) (httk.atomistic.structure_record.SpeciesRecord class method) from_structure() (httk.atomistic.structure_record.StructureRecord class method) (httk.atomistic.StructureRecord class method) from_structures() (httk.atomistic.phase_diagram.PhaseDiagram class method) (httk.atomistic.PhaseDiagram class method) from_symop_record() (httk.atomistic.affine_operation.AffineOperation class method) (httk.atomistic.AffineOperation class method)

G

gamma (httk.atomistic.cell_params_view.CellParamsView property) (httk.atomistic.CellParamsView property) get_atomic_numbers() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.compat.ASEAtomsProtocol method) get_cell() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.compat.ASEAtomsProtocol method)

get_pbc() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.compat.ASEAtomsProtocol method) get_scaled_positions() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.compat.ASEAtomsProtocol method)

H

hall_entry (httk.atomistic.setting_transform.SettingTransform property) (httk.atomistic.SettingTransform property) (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) hall_symbol (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) hermann_mauguin (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) hermann_mauguin_full (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) httk.atomistic module httk.atomistic.affine_operation module httk.atomistic.ase_atoms_view module httk.atomistic.asu_recognition module httk.atomistic.asu_structure module httk.atomistic.asu_structure_view module httk.atomistic.cell module httk.atomistic.cell_api module httk.atomistic.cell_backend module httk.atomistic.cell_class module httk.atomistic.cell_class_view module httk.atomistic.cell_like module httk.atomistic.cell_numeric_view module httk.atomistic.cell_params module httk.atomistic.cell_params_view module httk.atomistic.cell_primitive module httk.atomistic.cell_primitive_view module httk.atomistic.cell_view module httk.atomistic.cif_structures module httk.atomistic.compat module httk.atomistic.data module httk.atomistic.elements module httk.atomistic.httk_definitions module httk.atomistic.numeric_cell module httk.atomistic.numeric_sites module httk.atomistic.numeric_unitcell_structure_backend module httk.atomistic.numeric_unitcell_structure_view module httk.atomistic.phase_diagram module httk.atomistic.precision_entries module httk.atomistic.setting_transform module httk.atomistic.sites module httk.atomistic.sites_api module httk.atomistic.sites_backend module

httk.atomistic.sites_class module httk.atomistic.sites_class_view module httk.atomistic.sites_like module httk.atomistic.sites_numeric_view module httk.atomistic.sites_primitive module httk.atomistic.sites_primitive_view module httk.atomistic.sites_view module httk.atomistic.spacegroup module httk.atomistic.species module httk.atomistic.species_api module httk.atomistic.species_backend module httk.atomistic.species_class module httk.atomistic.species_class_view module httk.atomistic.species_like module httk.atomistic.species_primitive module httk.atomistic.species_primitive_view module httk.atomistic.species_view module httk.atomistic.standardization module httk.atomistic.structure module httk.atomistic.structure_api module httk.atomistic.structure_asu module httk.atomistic.structure_backend module httk.atomistic.structure_comparison module httk.atomistic.structure_entries module httk.atomistic.structure_like module httk.atomistic.structure_primitive module httk.atomistic.structure_primitive_view module httk.atomistic.structure_record module httk.atomistic.structure_record_backend module httk.atomistic.structure_view module httk.atomistic.supercell module httk.atomistic.symmetry_entries module httk.atomistic.unitcell_structure_backend module httk.atomistic.unitcell_structure_view module httk.atomistic.vasp_structures module httk.atomistic.wyckoff module httk.handlers.atomistic module hull_indices (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property)

I

identify_wyckoff() (httk.atomistic.Spacegroup method) (httk.atomistic.spacegroup.Spacegroup method) identity() (httk.atomistic.affine_operation.AffineOperation class method) (httk.atomistic.AffineOperation class method) (httk.atomistic.setting_transform.SettingTransform class method) (httk.atomistic.SettingTransform class method) ids (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) inverse() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) is_identity() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method)

is_single_element (httk.atomistic.Species property) (httk.atomistic.species.Species property) is_stable() (httk.atomistic.phase_diagram.PhaseDiagram method) (httk.atomistic.PhaseDiagram method) is_standard_setting (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) it_number (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property)

L

lattice_cosets() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) lengths (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property)

letter (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) load_asu_structure() (in module httk.atomistic) (in module httk.atomistic.vasp_structures) load_httk_definitions() (in module httk.atomistic.httk_definitions) load_structure() (in module httk.atomistic) (in module httk.atomistic.vasp_structures)

M

mass (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) mass_present (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) matrix (httk.atomistic.affine_operation.AffineOperation property) (httk.atomistic.AffineOperation property) (httk.atomistic.setting_transform.SettingTransform property) (httk.atomistic.SettingTransform property) metric() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.numeric_cell.NumericCell method) (httk.atomistic.NumericCell method) module httk.atomistic httk.atomistic.affine_operation httk.atomistic.ase_atoms_view httk.atomistic.asu_recognition httk.atomistic.asu_structure httk.atomistic.asu_structure_view httk.atomistic.cell httk.atomistic.cell_api httk.atomistic.cell_backend httk.atomistic.cell_class httk.atomistic.cell_class_view httk.atomistic.cell_like httk.atomistic.cell_numeric_view httk.atomistic.cell_params httk.atomistic.cell_params_view httk.atomistic.cell_primitive httk.atomistic.cell_primitive_view httk.atomistic.cell_view httk.atomistic.cif_structures httk.atomistic.compat httk.atomistic.data httk.atomistic.elements httk.atomistic.httk_definitions httk.atomistic.numeric_cell httk.atomistic.numeric_sites httk.atomistic.numeric_unitcell_structure_backend httk.atomistic.numeric_unitcell_structure_view httk.atomistic.phase_diagram httk.atomistic.precision_entries httk.atomistic.setting_transform httk.atomistic.sites httk.atomistic.sites_api httk.atomistic.sites_backend httk.atomistic.sites_class httk.atomistic.sites_class_view httk.atomistic.sites_like httk.atomistic.sites_numeric_view httk.atomistic.sites_primitive httk.atomistic.sites_primitive_view httk.atomistic.sites_view httk.atomistic.spacegroup httk.atomistic.species httk.atomistic.species_api httk.atomistic.species_backend httk.atomistic.species_class httk.atomistic.species_class_view httk.atomistic.species_like httk.atomistic.species_primitive httk.atomistic.species_primitive_view httk.atomistic.species_view httk.atomistic.standardization httk.atomistic.structure httk.atomistic.structure_api httk.atomistic.structure_asu httk.atomistic.structure_backend httk.atomistic.structure_comparison httk.atomistic.structure_entries httk.atomistic.structure_like httk.atomistic.structure_primitive httk.atomistic.structure_primitive_view httk.atomistic.structure_record httk.atomistic.structure_record_backend httk.atomistic.structure_view httk.atomistic.supercell httk.atomistic.symmetry_entries httk.atomistic.unitcell_structure_backend httk.atomistic.unitcell_structure_view httk.atomistic.vasp_structures httk.atomistic.wyckoff httk.handlers.atomistic

multiplicities() (httk.atomistic.asu_structure.ASUStructure method) (httk.atomistic.ASUStructure method) multiplicity (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) multiplier (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.standardization.ConventionalCellResult attribute) (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute)

N

name (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) nattached (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute) nearest_parameters() (httk.atomistic.wyckoff.WyckoffBranch method) (httk.atomistic.WyckoffBranch method)

nperiodic_dimensions (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) numeric() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.Sites method) (httk.atomistic.sites.Sites method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) NumericCell (class in httk.atomistic) (class in httk.atomistic.numeric_cell) NumericSites (class in httk.atomistic) (class in httk.atomistic.numeric_sites) NumericUnitcellStructureBackend (class in httk.atomistic) (class in httk.atomistic.numeric_unitcell_structure_backend) NumericUnitcellStructureView (class in httk.atomistic) (class in httk.atomistic.numeric_unitcell_structure_view)

O

operation (httk.atomistic.setting_transform.SettingTransform property) (httk.atomistic.SettingTransform property) (httk.atomistic.wyckoff.WyckoffBranch property) (httk.atomistic.WyckoffBranch property) original_name (httk.atomistic.Species attribute) (httk.atomistic.species.Species attribute) (httk.atomistic.species_api.SpeciesAPI property) (httk.atomistic.species_class.SpeciesClass property) (httk.atomistic.species_primitive.SpeciesPrimitive property) (httk.atomistic.SpeciesAPI property) (httk.atomistic.SpeciesClass property) (httk.atomistic.SpeciesPrimitive property) (httk.atomistic.SpeciesRecord attribute) (httk.atomistic.structure_record.SpeciesRecord attribute)

orthogonal_supercell() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (in module httk.atomistic) (in module httk.atomistic.supercell) orthogonality_score (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute)

P

parameters_of() (httk.atomistic.wyckoff.WyckoffBranch method) (httk.atomistic.wyckoff.WyckoffPosition method) (httk.atomistic.WyckoffBranch method) (httk.atomistic.WyckoffPosition method) params (httk.atomistic.cell_params.CellParams property) (httk.atomistic.CellParams property) periodic_measure (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) periodicity (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.cell_api.CellAPI property) (httk.atomistic.cell_class.CellClass property) (httk.atomistic.CellAPI property) (httk.atomistic.CellClass property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.StructureRecord attribute) phase_lines (httk.atomistic.phase_diagram.PhaseDiagram property) (httk.atomistic.PhaseDiagram property) PhaseDiagram (class in httk.atomistic) (class in httk.atomistic.phase_diagram) plot() (httk.atomistic.phase_diagram.PhaseDiagram method) (httk.atomistic.PhaseDiagram method)

point_groups() (in module httk.atomistic.data) precision (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.cell_api.CellAPI property) (httk.atomistic.cell_class.CellClass property) (httk.atomistic.CellAPI property) (httk.atomistic.CellClass property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.numeric_sites.NumericSites property) (httk.atomistic.NumericCell property) (httk.atomistic.NumericSites property) (httk.atomistic.Sites property) (httk.atomistic.sites.Sites property) (httk.atomistic.sites_api.SitesAPI property) (httk.atomistic.sites_class.SitesClass property) (httk.atomistic.SitesAPI property) (httk.atomistic.SitesClass property) precision_definitions() (in module httk.atomistic) (in module httk.atomistic.precision_entries) precision_properties() (in module httk.atomistic) (in module httk.atomistic.precision_entries) PRECISION_PROPERTY_KEYS (in module httk.atomistic.precision_entries) property_keys() (httk.atomistic.structure_entries.StructureEntryProvider method) (httk.atomistic.StructureEntryProvider method)

R

recognize_asu() (in module httk.atomistic) (in module httk.atomistic.asu_recognition) record (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) records() (httk.atomistic.structure_entries.StructureEntryProvider method) (httk.atomistic.StructureEntryProvider method) reduced_coords (httk.atomistic.numeric_sites.NumericSites property) (httk.atomistic.NumericSites property) (httk.atomistic.Sites property) (httk.atomistic.sites.Sites property) (httk.atomistic.sites_api.SitesAPI property) (httk.atomistic.sites_class.SitesClass property) (httk.atomistic.sites_primitive.SitesPrimitive property) (httk.atomistic.SitesAPI property) (httk.atomistic.SitesClass property) (httk.atomistic.SitesPrimitive property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.StructureRecord attribute)

representative (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property)

S

same_crystal() (in module httk.atomistic) (in module httk.atomistic.structure_comparison) scale (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.cell_api.CellAPI property) (httk.atomistic.cell_class.CellClass property) (httk.atomistic.cell_params.CellParams property) (httk.atomistic.cell_primitive.CellPrimitive property) (httk.atomistic.CellAPI property) (httk.atomistic.CellClass property) (httk.atomistic.CellParams property) (httk.atomistic.CellPrimitive property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) setting (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) setting() (httk.atomistic.asu_structure.ASUStructure method) (httk.atomistic.ASUStructure method) setting_definitions() (in module httk.atomistic) (in module httk.atomistic.symmetry_entries) SETTING_PROPERTY_KEYS (in module httk.atomistic.symmetry_entries) setting_transform() (in module httk.atomistic.data) SettingTransform (class in httk.atomistic) (class in httk.atomistic.setting_transform) site_symmetry (httk.atomistic.wyckoff.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) Sites (class in httk.atomistic) (class in httk.atomistic.sites) sites (httk.atomistic.ASEAtomsBackend property) (httk.atomistic.compat.ASEAtomsBackend property) (httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend property) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureBackend property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_api.StructureAPI property) (httk.atomistic.structure_asu.StructureASU property) (httk.atomistic.structure_primitive.StructurePrimitive property) (httk.atomistic.structure_record_backend.StructureRecordBackend property) (httk.atomistic.StructureAPI property) (httk.atomistic.StructureASU property) (httk.atomistic.StructurePrimitive property) (httk.atomistic.StructureRecordBackend property) (httk.atomistic.unitcell_structure_backend.UnitcellStructureBackend property) (httk.atomistic.UnitcellStructureBackend property) SitesAPI (class in httk.atomistic) (class in httk.atomistic.sites_api) SitesBackend (class in httk.atomistic) (class in httk.atomistic.sites_backend) SitesClass (class in httk.atomistic) (class in httk.atomistic.sites_class) SitesClassView (class in httk.atomistic) (class in httk.atomistic.sites_class_view) SitesLike (in module httk.atomistic) (in module httk.atomistic.sites_like) SitesNumericView (class in httk.atomistic) (class in httk.atomistic.sites_numeric_view) SitesPrimitive (class in httk.atomistic) (class in httk.atomistic.sites_primitive) SitesPrimitiveView (class in httk.atomistic) (class in httk.atomistic.sites_primitive_view) SitesView (class in httk.atomistic) (class in httk.atomistic.sites_view) Spacegroup (class in httk.atomistic) (class in httk.atomistic.spacegroup) spacegroup (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.standardization.ConventionalCellResult attribute) spacegroup_setting() (in module httk.atomistic.data) spacegroup_settings() (in module httk.atomistic.data) Species (class in httk.atomistic) (class in httk.atomistic.species) species (httk.atomistic.ASEAtomsBackend property) (httk.atomistic.asu_structure.ASUSite attribute) (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUSite attribute) (httk.atomistic.ASUStructure property) (httk.atomistic.compat.ASEAtomsBackend property) (httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend property) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureBackend property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_api.StructureAPI property) (httk.atomistic.structure_asu.StructureASU property) (httk.atomistic.structure_primitive.StructurePrimitive property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.structure_record_backend.StructureRecordBackend property) (httk.atomistic.StructureAPI property) (httk.atomistic.StructureASU property) (httk.atomistic.StructurePrimitive property) (httk.atomistic.StructureRecord attribute) (httk.atomistic.StructureRecordBackend property) (httk.atomistic.unitcell_structure_backend.UnitcellStructureBackend property) (httk.atomistic.UnitcellStructureBackend property)

species_at_sites (httk.atomistic.ASEAtomsBackend property) (httk.atomistic.compat.ASEAtomsBackend property) (httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend property) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureBackend property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.structure_api.StructureAPI property) (httk.atomistic.structure_asu.StructureASU property) (httk.atomistic.structure_primitive.StructurePrimitive property) (httk.atomistic.structure_record.StructureRecord attribute) (httk.atomistic.structure_record_backend.StructureRecordBackend property) (httk.atomistic.StructureAPI property) (httk.atomistic.StructureASU property) (httk.atomistic.StructurePrimitive property) (httk.atomistic.StructureRecord attribute) (httk.atomistic.StructureRecordBackend property) (httk.atomistic.unitcell_structure_backend.UnitcellStructureBackend property) (httk.atomistic.UnitcellStructureBackend property) SpeciesAPI (class in httk.atomistic) (class in httk.atomistic.species_api) SpeciesBackend (class in httk.atomistic) (class in httk.atomistic.species_backend) SpeciesClass (class in httk.atomistic) (class in httk.atomistic.species_class) SpeciesClassView (class in httk.atomistic) (class in httk.atomistic.species_class_view) SpeciesLike (in module httk.atomistic) (in module httk.atomistic.species_like) SpeciesPrimitive (class in httk.atomistic) (class in httk.atomistic.species_primitive) SpeciesPrimitiveView (class in httk.atomistic) (class in httk.atomistic.species_primitive_view) SpeciesRecord (class in httk.atomistic) (class in httk.atomistic.structure_record) SpeciesView (class in httk.atomistic) (class in httk.atomistic.species_view) spglib_default_spacegroup_setting() (in module httk.atomistic.data) standard() (httk.atomistic.Spacegroup class method) (httk.atomistic.spacegroup.Spacegroup class method) standard_setting() (httk.atomistic.Spacegroup method) (httk.atomistic.spacegroup.Spacegroup method) standard_setting_it_numbers() (in module httk.atomistic.data) standard_spacegroup_setting() (in module httk.atomistic.data) Structure (class in httk.atomistic) (class in httk.atomistic.structure) structure (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.standardization.ConventionalCellResult attribute) (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute) structure_from_payload() (in module httk.atomistic) (in module httk.atomistic.vasp_structures) structure_from_poscar() (in module httk.atomistic) (in module httk.atomistic.vasp_structures) structure_tolerance() (in module httk.atomistic) (in module httk.atomistic.asu_recognition) StructureAPI (class in httk.atomistic) (class in httk.atomistic.structure_api) StructureASU (class in httk.atomistic) (class in httk.atomistic.structure_asu) StructureBackend (class in httk.atomistic) (class in httk.atomistic.structure_backend) StructureEntryProvider (class in httk.atomistic) (class in httk.atomistic.structure_entries) StructureLike (in module httk.atomistic) (in module httk.atomistic.structure_like) StructurePrimitive (class in httk.atomistic) (class in httk.atomistic.structure_primitive) StructurePrimitiveView (class in httk.atomistic) (class in httk.atomistic.structure_primitive_view) StructureRecord (class in httk.atomistic) (class in httk.atomistic.structure_record) StructureRecordBackend (class in httk.atomistic) (class in httk.atomistic.structure_record_backend) StructureView (class in httk.atomistic) (class in httk.atomistic.structure_view) supercell() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) SupercellResult (class in httk.atomistic) (class in httk.atomistic.supercell) symbol_of() (in module httk.atomistic) (in module httk.atomistic.elements) SYMBOLS (in module httk.atomistic) (in module httk.atomistic.elements) symmetry_operations (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) symmetry_properties() (in module httk.atomistic) (in module httk.atomistic.symmetry_entries) SYMMETRY_PROPERTY_KEYS (in module httk.atomistic.symmetry_entries) symop_to_setting() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) symop_to_standard() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method)

T

to_setting() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) to_species() (httk.atomistic.SpeciesRecord method) (httk.atomistic.structure_record.SpeciesRecord method) to_standard() (httk.atomistic.setting_transform.SettingTransform method) (httk.atomistic.SettingTransform method) to_structure() (httk.atomistic.asu_structure.ASUStructure method) (httk.atomistic.ASUStructure method) (httk.atomistic.structure_record.StructureRecord method) (httk.atomistic.StructureRecord method)

to_xyz() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) transform (httk.atomistic.asu_structure.ASUStructure property) (httk.atomistic.ASUStructure property) (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.standardization.ConventionalCellResult attribute) transform_from_standard (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) transformation (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute)

U

UnitcellStructureBackend (class in httk.atomistic) (class in httk.atomistic.unitcell_structure_backend) UnitcellStructureView (class in httk.atomistic) (class in httk.atomistic.unitcell_structure_view) unscaled_basis (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.cell_api.CellAPI property) (httk.atomistic.cell_class.CellClass property) (httk.atomistic.cell_params.CellParams property) (httk.atomistic.cell_primitive.CellPrimitive property) (httk.atomistic.CellAPI property) (httk.atomistic.CellClass property) (httk.atomistic.CellParams property) (httk.atomistic.CellPrimitive property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property) unwrap() (httk.atomistic.ase_atoms_view.ASEAtomsView method) (httk.atomistic.ASEAtomsBackend method) (httk.atomistic.asu_structure_view.ASUStructureView method) (httk.atomistic.ASUStructureView method) (httk.atomistic.cell_class.CellClass method) (httk.atomistic.cell_class_view.CellClassView method) (httk.atomistic.cell_numeric_view.CellNumericView method) (httk.atomistic.cell_params.CellParams method) (httk.atomistic.cell_params_view.CellParamsView method) (httk.atomistic.cell_primitive.CellPrimitive method) (httk.atomistic.cell_primitive_view.CellPrimitiveView method) (httk.atomistic.CellClass method) (httk.atomistic.CellClassView method) (httk.atomistic.CellNumericView method) (httk.atomistic.CellParams method) (httk.atomistic.CellParamsView method) (httk.atomistic.CellPrimitive method) (httk.atomistic.CellPrimitiveView method) (httk.atomistic.compat.ASEAtomsBackend method) (httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend method) (httk.atomistic.numeric_unitcell_structure_view.NumericUnitcellStructureView method) (httk.atomistic.NumericUnitcellStructureBackend method) (httk.atomistic.NumericUnitcellStructureView method) (httk.atomistic.sites_class.SitesClass method) (httk.atomistic.sites_class_view.SitesClassView method) (httk.atomistic.sites_numeric_view.SitesNumericView method) (httk.atomistic.sites_primitive.SitesPrimitive method) (httk.atomistic.sites_primitive_view.SitesPrimitiveView method) (httk.atomistic.SitesClass method) (httk.atomistic.SitesClassView method) (httk.atomistic.SitesNumericView method) (httk.atomistic.SitesPrimitive method) (httk.atomistic.SitesPrimitiveView method) (httk.atomistic.species_class.SpeciesClass method) (httk.atomistic.species_class_view.SpeciesClassView method) (httk.atomistic.species_primitive.SpeciesPrimitive method) (httk.atomistic.species_primitive_view.SpeciesPrimitiveView method) (httk.atomistic.SpeciesClass method) (httk.atomistic.SpeciesClassView method) (httk.atomistic.SpeciesPrimitive method) (httk.atomistic.SpeciesPrimitiveView method) (httk.atomistic.structure_asu.StructureASU method) (httk.atomistic.structure_primitive.StructurePrimitive method) (httk.atomistic.structure_primitive_view.StructurePrimitiveView method) (httk.atomistic.structure_record_backend.StructureRecordBackend method) (httk.atomistic.StructureASU method) (httk.atomistic.StructurePrimitive method) (httk.atomistic.StructurePrimitiveView method) (httk.atomistic.StructureRecordBackend method) (httk.atomistic.unitcell_structure_backend.UnitcellStructureBackend method) (httk.atomistic.unitcell_structure_view.UnitcellStructureView method) (httk.atomistic.UnitcellStructureBackend method) (httk.atomistic.UnitcellStructureView method)

V

vector (httk.atomistic.affine_operation.AffineOperation property) (httk.atomistic.AffineOperation property) (httk.atomistic.setting_transform.SettingTransform property) (httk.atomistic.SettingTransform property)

volume (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) (httk.atomistic.numeric_cell.NumericCell property) (httk.atomistic.NumericCell property)

W

wrapped() (httk.atomistic.affine_operation.AffineOperation method) (httk.atomistic.AffineOperation method) wyckoff (httk.atomistic.asu_structure.ASUSite attribute) (httk.atomistic.ASUSite attribute) (httk.atomistic.Spacegroup property) (httk.atomistic.spacegroup.Spacegroup property) wyckoff_letter_map() (in module httk.atomistic) (in module httk.atomistic.spacegroup)

wyckoff_position() (httk.atomistic.Spacegroup method) (httk.atomistic.spacegroup.Spacegroup method) wyckoff_positions() (in module httk.atomistic) (in module httk.atomistic.wyckoff) WyckoffBranch (class in httk.atomistic) (class in httk.atomistic.wyckoff) WyckoffPosition (class in httk.atomistic) (class in httk.atomistic.wyckoff)