PhononBSDOSDoc

class atomate2.common.schemas.phonons.PhononBSDOSDoc(*, nsites=None, elements=None, nelements=None, composition=None, composition_reduced=None, formula_pretty=None, formula_anonymous=None, chemsys=None, volume=None, density=None, density_atomic=None, symmetry=None, structure=None, phonon_bandstructure=None, phonon_dos=None, free_energies=None, heat_capacities=None, internal_energies=None, entropies=None, temperatures=None, total_dft_energy=None, volume_per_formula_unit=None, formula_units=None, has_imaginary_modes=None, force_constants=None, born=None, epsilon_static=None, supercell_matrix=None, primitive_matrix=None, code=None, phonopy_settings=None, thermal_displacement_data=None, jobdirs=None, uuids=None, **extra_data)

Bases: StructureMetadata

Collection of all data produced by the phonon workflow.

Parameters:

• 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)

• structure (Structure | None)

• phonon_bandstructure (PhononBandStructureSymmLine | None)

• phonon_dos (PhononDos | None)

• free_energies (list[float] | None)

• heat_capacities (list[float] | None)

• internal_energies (list[float] | None)

• entropies (list[float] | None)

• temperatures (list[int] | None)

• total_dft_energy (float | None)

• volume_per_formula_unit (float | None)

• formula_units (int | None)

• has_imaginary_modes (bool | None)

• force_constants (ForceConstants | None)

• born (list[tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]]] | None)

• epsilon_static (tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None)

• supercell_matrix (tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None)

• primitive_matrix (tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None)

• code (str | None)

• phonopy_settings (PhononComputationalSettings | None)

• thermal_displacement_data (ThermalDisplacementData | None)

• jobdirs (PhononJobDirs | None)

• uuids (PhononUUIDs | None)

• extra_data (Any)

classmethod from_forces_born(structure, supercell_matrix, displacement, sym_reduce, symprec, use_symmetrized_structure, kpath_scheme, code, displacement_data, total_dft_energy, epsilon_static=None, born=None, **kwargs)

Generate collection of phonon data.

Parameters:

• structure (Structure object)

• supercell_matrix (numpy array describing the supercell)

• displacement (float) – size of displacement in angstrom

• sym_reduce (bool) – if True, phonopy will use symmetry

• symprec (float) – precision to determine kpaths, primitive cells and symmetry in phonopy and pymatgen

• use_symmetrized_structure (str) – primitive, conventional or None

• kpath_scheme (str) – kpath scheme to generate phonon band structure

• code (str) – which code was used for computation

• displacement_data (dict[str, list]) – output of the displacement data

• total_dft_energy (float) – total energy in eV per cell

• epsilon_static (Matrix3D) – The high-frequency dielectric constant

• born (Matrix3D) – Born charges

• **kwargs – additional arguments

Return type:

Self

static get_kpath(structure, kpath_scheme, symprec, **kpath_kwargs)

Get high-symmetry points in k-space in phonopy format.

Parameters:

• structure (Structure Object)

• kpath_scheme (str) – string describing kpath

• symprec (float) – precision for symmetry determination

• **kpath_kwargs – additional parameters that can be passed to this method as a dict

Return type:

tuple

model_config = {'extra': 'allow'}

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