DerivedProperties

pydantic model atomate2.common.schemas.elastic.DerivedProperties

Properties derived from an elastic tensor.

field k_voigt: float | None = None

Voigt average of the bulk modulus.

field k_reuss: float | None = None

Reuss average of the bulk modulus.

field k_vrh: float | None = None

Voigt-Reuss-Hill average of the bulk modulus.

field g_voigt: float | None = None

Voigt average of the shear modulus.

field g_reuss: float | None = None

Reuss average of the shear modulus.

field g_vrh: float | None = None

Voigt-Reuss-Hill average of the shear modulus.

field universal_anisotropy: float | None = None

Universal elastic anisotropy.

field homogeneous_poisson: float | None = None

Homogeneous poisson ratio.

field y_mod: float | None = None

Young’s modulus (SI units) from the Voight-Reuss-Hill averages of the bulk and shear moduli.

field trans_v: float | None = None

Transverse sound velocity (SI units) obtained from the Voigt-Reuss-Hill average bulk modulus.

field long_v: float | None = None

Longitudinal sound velocity (SI units) obtained from the Voigt-Reuss-Hill average bulk modulus.

field snyder_ac: float | None = None

Synder’s acoustic sound velocity (SI units).

field snyder_opt: float | None = None

Synder’s optical sound velocity (SI units).

field snyder_total: float | None = None

Synder’s total sound velocity (SI units).

field clark_thermalcond: float | None = None

Clarke’s thermal conductivity (SI units).

field cahill_thermalcond: float | None = None

Cahill’s thermal conductivity (SI units).

field debye_temperature: float | None = None

Debye temperature from longitudinal and transverse sound velocities (SI units).