ChemEnvDoc

class emmet.core.chemenv.ChemEnvDoc(**data)

Bases: PropertyDoc

Coordination environments based on cation-anion bonds computed for all unique cations in this structure. If no oxidation states are available, all bonds will be considered as a fall-back.

Parameters:

• builder_meta (EmmetMeta | None)

• nsites (int | None)

• elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

• nelements (int | None)

• composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• formula_pretty (str | None)

• formula_anonymous (str | None)

• chemsys (str | None)

• volume (float | None)

• density (float | None)

• density_atomic (float | None)

• symmetry (SymmetryData | None)

• material_id (Annotated[MPID | AlphaID, BeforeValidator(func=~emmet.core.types.typing._fault_tolerant_id_serde, json_schema_input_type=PydanticUndefined), PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=PydanticUndefined, when_used=always)] | None)

• deprecated (bool)

• deprecation_reasons (list[DeprecationMessage | str] | None)

• last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• origins (list[PropertyOrigin] | None)

• warnings (str | None)

• structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)] | None)

• property_name (str)

• valences (list[float])

• species (list[str])

• chemenv_symbol (list[Literal['S:1', 'L:2', 'A:2', 'TL:3', 'TY:3', 'TS:3', 'T:4', 'S:4', 'SY:4', 'SS:4', 'PP:5', 'S:5', 'T:5', 'O:6', 'T:6', 'PP:6', 'PB:7', 'ST:7', 'ET:7', 'FO:7', 'C:8', 'SA:8', 'SBT:8', 'TBT:8', 'DD:8', 'DDPN:8', 'HB:8', 'BO_1:8', 'BO_2:8', 'BO_3:8', 'TC:9', 'TT_1:9', 'TT_2:9', 'TT_3:9', 'HD:9', 'TI:9', 'SMA:9', 'SS:9', 'TO_1:9', 'TO_2:9', 'TO_3:9', 'PP:10', 'PA:10', 'SBSA:10', 'MI:10', 'BS_1:10', 'BS_2:10', 'TBSA:10', 'PCPA:11', 'H:11', 'DI:11', 'I:12', 'PBP:12', 'TT:12', 'C:12', 'AC:12', 'SC:12', 'HP:12', 'HA:12', 'SH:13', 'DD:20', 'None']])

• chemenv_iupac (list[Literal['TOCT-9', 'CUS-10', 'PPR-10', 'PPRP-11', 'OCF-7', 'SAPRT-10', 'T-4', 'PAPR-10', 'DD-20', 'TPR-6', 'OCT-8', 'PP-5', 'SPY-4', 'HBPY-9', 'A-2', 'TPRT-8', 'TS-3', 'SS-4', 'None', 'SAPR-8', 'SPY-5', 'SAPRS-10', 'HPR-12', 'L-2', 'PPY-6', 'SP-4', 'IC-12', 'HBPY-8', 'TPY-3', 'CUS-9', 'TPRS-8', 'DD-8', 'TBPY-5', 'TP-3', 'TCA-9', 'PPRP-12', 'SAPRS-9', 'OC-6', 'PBPY-7', 'TPRS-7', 'TPRS-9', 'CU-8', 'HAPR-12', 'TPRT-7']])

• chemenv_iucr (list[Literal['[8do]', '[3n]', '[6p]', '[8cb]', '[5by]', '[12p]', '[6p2c]', '[8acb]', '[7by]', '[3l]', '[6p1c]', '[12aco]', '[2l]', 'None', '[12i]', '[6o]', '[6p3c]', '[4n]', '[12co]', '[1l]', '[5y]', '[5l]', '[4l]', '[2n]', '[8by]', '[4t]', '[12tt]']])

• chemenv_name (list[Literal['Pentagonal pyramid', 'Metabidiminished icosahedron', 'Square-face bicapped trigonal prism', 'Pentagonal plane', 'Cube', 'Triangular cupola', 'Heptagonal dipyramid', 'Pentagonal prism', 'T-shaped', 'Square-face capped trigonal prism', 'Single neighbor', 'Triangular-face bicapped trigonal prism', 'Pentagonal-face capped pentagonal antiprism', 'Trigonal prism', 'Square cupola', 'See-saw', 'Square non-coplanar', 'Hexagonal bipyramid', 'Triangular non-coplanar', 'Tetrahedron', 'Tricapped triangular prism (one square-face cap and two triangular-face caps)', 'Square-face monocapped antiprism', 'Hexagonal antiprism', 'Linear', 'Octahedron', 'Truncated tetrahedron', 'Square-face capped hexagonal prism', 'Tricapped octahedron (all 3 cap faces share one atom)', 'Bicapped square prism (opposite faces)', 'Bicapped octahedron (cap faces with one edge in common)', 'Tridiminished icosahedron', 'Cuboctahedron', 'Dodecahedron', 'Dodecahedron with triangular faces - p2345 plane normalized', 'Square-face capped square prism', 'Icosahedron', 'Dodecahedron with triangular faces', 'Pentagonal bipyramid', 'Tricapped octahedron (cap faces are aligned)', 'Square pyramid', 'Tricapped triangular prism (three square-face caps)', 'Trigonal bipyramid', 'Tricapped triangular prism (two square-face caps and one triangular-face cap)', 'Pentagonal antiprism', 'Diminished icosahedron', 'Anticuboctahedron', 'Trigonal-face bicapped square antiprism', 'Bicapped octahedron (cap faces with one atom in common)', 'Hexagonal prism', 'Angular', 'Trigonal plane', 'Square plane', 'Bicapped octahedron (opposed cap faces)', 'Bicapped square prism (adjacent faces)', 'Square antiprism', 'Pentagonal-face bicapped pentagonal prism', 'Square-face bicapped square antiprism', 'Hendecahedron', 'End-trigonal-face capped trigonal prism', 'Face-capped octahedron', 'Tricapped octahedron (all 3 cap faces are sharingone edge of a face)']])

• chemenv_name_with_alternatives (list[Literal['Anticuboctahedron (also known as Triangular bicupola)', 'Trigonal bipyramid (also known as Trigonal dipyramid, Triangular dipyramid)', 'Octahedron (also known as Square dipyramid, Square bipyramid, Triangular antiprism, Trigonal antiprism)', 'Diminished icosahedron', 'Square antiprism (also known as Tetragonal antiprism, Anticube)', 'Square cupola', 'Hexagonal bipyramid (also known as Hexagonal dipyramid)', 'Square-face capped hexagonal prism', 'Bicapped square prism (opposite faces) (also known as Bicapped cube)', 'Square-face bicapped trigonal prism', 'Square non-coplanar', 'Triangular-face bicapped trigonal prism', 'Square plane', 'Trigonal prism (also known as Triangular prism)', 'Bicapped octahedron (opposed cap faces)', 'Tricapped octahedron (all 3 cap faces share one atom)', 'Pentagonal prism', 'Triangular cupola', 'Bicapped square prism (adjacent faces) (also known as Bicapped cube)', 'Cuboctahedron', 'Tricapped triangular prism (two square-face caps and one triangular-face cap) (also known as Triaugmented trigonal prism)', 'Square-face capped trigonal prism (also known as Augmented triangular prism)', 'Tetrahedron (also known as Triangular pyramid, Trigonal pyramid)', 'Cube (also known as Square prism, Tetragonal prism)', 'Bicapped octahedron (cap faces with one edge in common)', 'Bicapped octahedron (cap faces with one atom in common)', 'Pentagonal pyramid', 'Dodecahedron with triangular faces (also known as Snub disphenoid, Siamese dodecahedron)', 'Pentagonal antiprism (also known as Paradiminished icosahedron)', 'Tricapped octahedron (cap faces are aligned)', 'Icosahedron', 'Dodecahedron', 'Face-capped octahedron (also known as Monocapped octahedron)', 'Angular', 'Hendecahedron (also known as Bisymmetric hendecahedron)', 'Trigonal-face bicapped square antiprism', 'Pentagonal-face capped pentagonal antiprism (also known as Gyroelongated pentagonal pyramid, Diminished icosahedron, Truncated icosahedron)', 'Linear', 'Pentagonal plane (also known as Pentagon)', 'Tricapped triangular prism (three square-face caps) (also known as Triaugmented trigonal prism)', 'Tricapped octahedron (all 3 cap faces are sharingone edge of a face)', 'Heptagonal dipyramid (also known as Heptagonal bipyramid)', 'T-shaped', 'Single neighbor', 'Trigonal plane (also known as Triangular planar)', 'Dodecahedron with triangular faces - p2345 plane normalized (also known as Snub disphenoid - p2345 plane normalized, Siamese dodecahedron - p2345 plane normalized)', 'Tricapped triangular prism (one square-face cap and two triangular-face caps) (also known as Triaugmented trigonal prism)', 'Truncated tetrahedron', 'Hexagonal prism', 'Tridiminished icosahedron', 'Metabidiminished icosahedron', 'See-saw', 'Square-face capped square prism (also known as Monocapped cube)', 'Square pyramid', 'Pentagonal-face bicapped pentagonal prism', 'Hexagonal antiprism', 'Triangular non-coplanar', 'End-trigonal-face capped trigonal prism (also known as Augmented triangular prism)', 'Pentagonal bipyramid (also known as Pentagonal dipyramid)', 'Square-face monocapped antiprism (also known as Gyroelongated square pyramid)', 'Square-face bicapped square antiprism (also known as Square-face bicapped square anticube, Bicapped anticube, Gyroelongated square dipyramid)']])

• csm (list[float | None])

• method (str | None)

• mol_from_site_environments (list[Annotated[MoleculeTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedMoleculeDict, when_used=always)] | None])

• wyckoff_positions (list[str])

classmethod from_structure(structure, material_id=None, **kwargs)

Args:

structure: structure including oxidation states material_id: mpid **kwargs:

Returns:

Parameters:

• structure (Structure)

• material_id (IdentifierType | None)

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].