PhononRunsImaginaryModes

pydantic model atomate2.common.schemas.gruneisen.PhononRunsImaginaryModes

Collection with information whether structure has imaginary modes.

Information extracted from phonon run for ground, expanded and contracted structures

field ground: bool | None = None

if true, ground state structure has imaginary modes

field plus: bool | None = None

if true, expanded structure has imaginary modes

field minus: bool | None = None

if true, contracted structure has imaginary modes