PhononDOS

class emmet.core.phonon.PhononDOS(**data)

Bases: BandTheoryBase

Define schema of pymatgen phonon density of states.

Parameters:

• identifier (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)

• frequencies (list[float])

• densities (list[float])

• projected_densities (list[list[float]] | None)

classmethod from_pmg(config)

Correctly parse pymatgen-like objects.

Return type:

Any

Parameters:

config (PhononDos | CompletePhononDos | dict)

property to_pmg: PhononDos | CompletePhononDos

Get / cache corresponding pymatgen object.

classmethod from_phonopy(phonon_dos_file)

Create a PhononDOS from phonopy .dat output.

Return type:

Self

Parameters:

phonon_dos_file (Annotated[str | Path | DirEntry[str] | PathLike[str], PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=str, when_used=always)])

Parameters

phonon_dos_file (FSPathType) : path to total_dos.dat

model_config: ClassVar[ConfigDict] = {}

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