CTEResult

class atomate2.common.schemas.cte.CTEResult(*, fit_method, lowest_frequency, has_imaginary_modes, thermal_expansion_tensor=None, thermal_expansion=None, average_gruneisen=None)

Bases: BaseModel

Thermal expansion from one set of second- and third-order force constants.

Parameters:

• fit_method (str)

• lowest_frequency (float)

• has_imaginary_modes (bool)

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

• thermal_expansion (list[float] | None)

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

model_config = {}

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