ThermalDisplacementData

pydantic model atomate2.common.schemas.phonons.ThermalDisplacementData

Collection to store information on the thermal displacement matrices.

field freq_min_thermal_displacements: float = 'cutoff frequency in THz to avoid numerical issues in the computation of the thermal displacement parameters'

field thermal_displacement_matrix_cif: list[list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]]] | None = None

field including thermal displacement matrices in CIF format

field thermal_displacement_matrix: list[list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]]] | None = None

field including thermal displacement matrices in Cartesian coordinate system

field temperatures_thermal_displacements: list[int] | None = None

temperatures at which the thermal displacement matriceshave been computed