DerivedProperties

class atomate2.common.schemas.elastic.DerivedProperties(*, k_voigt=None, k_reuss=None, k_vrh=None, g_voigt=None, g_reuss=None, g_vrh=None, universal_anisotropy=None, homogeneous_poisson=None, y_mod=None, trans_v=None, long_v=None, snyder_ac=None, snyder_opt=None, snyder_total=None, clark_thermalcond=None, cahill_thermalcond=None, debye_temperature=None)[source]

Bases: BaseModel

Properties derived from an elastic tensor.

Parameters:

  • k_voigt (float | None)

  • k_reuss (float | None)

  • k_vrh (float | None)

  • g_voigt (float | None)

  • g_reuss (float | None)

  • g_vrh (float | None)

  • universal_anisotropy (float | None)

  • homogeneous_poisson (float | None)

  • y_mod (float | None)

  • trans_v (float | None)

  • long_v (float | None)

  • snyder_ac (float | None)

  • snyder_opt (float | None)

  • snyder_total (float | None)

  • clark_thermalcond (float | None)

  • cahill_thermalcond (float | None)

  • debye_temperature (float | None)

model_config = {}

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