ElectronicStructureDoc

class emmet.core.electronic_structure.ElectronicStructureDoc(**data)

Bases: PropertyDoc, ElectronicStructureSummary

Definition for a core Electronic Structure Document

Parameters:

• band_gap (float)

• cbm (float | None)

• vbm (float | None)

• efermi (float | None)

• is_gap_direct (bool | None)

• is_metal (bool | None)

• magnetic_ordering (Annotated[Ordering, BeforeValidator(func=~emmet.core.electronic_structure.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.electronic_structure.<lambda>, return_type=str, when_used=always)] | None)

• 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=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, legacy=True, prefix='mp', padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, legacy=True, prefix='mp', padlen=8), 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 (list[str])

• structure (Annotated[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, SkipJsonSchema()])

• property_name (str)

• bandstructure (BandstructureData | None)

• dos (DosData | None)

classmethod from_bs(bandstructures, origins, structures, **kwargs)

Builds an electronic structure document using band structure data.

Return type:

Self

Parameters:

• bandstructures (BSShim)

• origins (list[PropertyOrigin])

• structures (dict[Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)], Structure])

Args:

bandstructures (BSShim): Struct of bandstructures with identifiers. origins (list[PropertyOrigin]): Optional origins information for final doc. structures (dict[AlphaID or MPID, Structure]) = Dictionary mapping a calculation (task) ID to the

structures used as inputs. This is to ensures correct magnetic moment information is included.

material_id (AlphaID or MPID): A material ID.

classmethod from_dos(dos, is_gap_direct, origins, structures, **kwargs)

Builds an electronic structure document using density of states data.

Return type:

Self

Parameters:

• dos (DosShim)

• is_gap_direct (bool)

• origins (list[PropertyOrigin])

• structures (dict[Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)], Structure])

Args:

dos (DosShim): Struct with a CompleteDos and identifier. is_gap_direct (bool): Direct gap indicator included at root level of document, result of VASP outputs. origins (list[PropertyOrigin]): Origins information for final doc. structures (dict[AlphaID or MPID, Structure]) = Dictionary mapping a calculation (task) ID to the

structures used as inputs. This is to ensures correct magnetic moment information is included.

material_id (AlphaID or MPID): A material ID.

classmethod from_bsdos(bandstructures, dos, origins, structures, **kwargs)

Builds an electronic structure document using band structure and density of states data.

Return type:

Self

Parameters:

• bandstructures (BSShim)

• dos (DosShim)

• origins (list[PropertyOrigin])

• structures (dict[Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)], Structure])

Args:

bandstructures (BSShim): Struct of bandstructures with identifiers. dos (DosShim): Struct with a CompleteDos and identifier. origins (list[PropertyOrigin]): Origins information for final doc. structures (dict[AlphaID or MPID, Structure]) = Dictionary mapping a calculation (task) ID to the

structures used as inputs. This is to ensures correct magnetic moment information is included.

material_id (AlphaID or MPID): A material ID.

model_config: ClassVar[ConfigDict] = {}

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