BondsInfo#

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

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