StrongestBonds

pydantic model atomate2.lobster.schemas.StrongestBonds

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

LobsterPy is used for the extraction.

field which_bonds: str = None

Denotes whether the information is for cation-anion pairs or all bonds

field are_coops: bool = None

Denotes whether the file consists of ICOOPs

field are_cobis: bool = None

Denotes whether the file consists of ICOBIs

field strongest_bonds: dict = None

Dict with infos on bond strength and bond length,.