SiteInfo

pydantic model atomate2.lobster.schemas.SiteInfo

Outer model describing sites field of Sites model.

field env: str [Required]

The coordination environment identified from the LobsterPy analysis

field bonds: dict[str, BondsInfo] [Required]

A dictionary with keys as atomic-specie as key and BondsInfo model as values

field ion: str [Required]

Ion to which the atom is bonded

field charge: float [Required]

Mulliken charge of the atom

field relevant_bonds: list[str] [Required]

List of bond labels from the LOBSTER files i.e. for e.g. from ICOHPLIST.lobster/ COHPCAR.lobster