Table 4 Keys corresponding to “lobsterpy_data” in the LOBSTER lightweight data JSON file.
From: A Quantum-Chemical Bonding Database for Solid-State Materials
Root keys | Datatype | Description |
|---|---|---|
formula | string | Chemical formula of the compound. |
max_considered_bond_length | float | Maximum bond length that has been considered in the analysis. |
limit_icohp | float array | Minimum and maximum ICOHP that has been considered in the analysis. |
number_of_considered_ions | int | Number of ions that has been detected. |
sites | string | Site index of the sites in the crystal structure for which bonds have been detected (nested dict that describes the bond and its co-ordination environment as determined based on the ICOHP values). |
type_charges | string | Whether the Mulliken or the Lödin charges have been used for the bonding analysis. |
cuttoff_icohp | float | ICOHP cutoff value set for bonding analysis. |
summed_spins | bool | Indicates if spins are summed. |
start | int | Sets the energy for evaluation of bonding and anti-bonding percentages based on COHP. |
cohp_plot_data | dict | Relevant bond labels as keys and corresponding cohp objects to plot COHP curves from automatic analysis. |
which_bonds | string | Indicates the mode of automatic bonding analysis run (“cation_anion” or “all”). |
final_dict_bonds | dict | Includes relevant bond labels, ICOHP mean values and indicates if anti-bonding states below the Fermi level exist. |
final_dict_ions | dict | Includes all different coordination environments and counts them. |
run_time | float | Time needed in secs to run the automatic bonding analysis. |
