pydantic model atomate2.lobster.schemas.SiteInfo[source]#

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