StrongestBonds#

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

Strongest bonds extracted from ICOHPLIST/ICOOPLIST/ICOBILIST from LOBSTER.

LobsterPy is used for the extraction.

field which_bonds: str | None = None#: Denotes whether the information is for cation-anion pairs or all bonds

field are_coops: bool [Required]#: Denotes whether the file consists of ICOOPs

field are_cobis: bool [Required]#

field strongest_bonds: dict | None = None#: Dict with infos on bond strength and bond length,.