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 strongest_bonds_icoop: dict | None = None¶: Dict with infos on bond strength and bond length based on ICOOP.

field strongest_bonds_icohp: dict | None = None¶: Dict with infos on bond strength and bond length based on ICOHP.

field strongest_bonds_icobi: dict | None = None¶: Dict with infos on bond strength and bond length based on ICOBI.