BondsInfo

pydantic model atomate2.lobster.schemas.BondsInfo

Model describing bonds field of SiteInfo.

field ICOHP_mean: str [Required]

Mean of ICOHPs of relevant bonds

field ICOHP_sum: str [Required]

Sum of ICOHPs of relevant bonds

field has_antibdg_states_below_Efermi: bool [Required]

Indicates if antibonding interactions below efermi are detected

field number_of_bonds: int [Required]

Number of bonds considered in the analysis

field bonding: Bonding [Required]

Model describing bonding contributions

field antibonding: Antibonding [Required]

Model describing anti-bonding contributions