{
    "isotopologue": {
        "iso_formula": "(45Sc)(16O)",
        "iso_slug": "45Sc-16O",
        "inchi": "InChI=1S/O.Sc/i2*1+0",
        "inchikey": "AXJFPMGRQPKZLD-MHGBRSHDSA-N",
        "mass_in_Da": 60.95082652,
        "point_group": "C"
    },
    "atoms": {
        "number_of_atoms": 2,
        "element": {
            "Sc": 45,
            "O": 16
        }
    },
    "irreducible_representations": {
        "Sigma+": 6,
        "Sigma-": 6
    },
    "dataset": {
        "name": "LPB",
        "version": 20241104,
        "doi": "10.3847/1538-4357/ad7af1",
        "max_temperature": 5000.0,
        "num_pressure_broadeners": 0,
        "cooling_function_available": false,
        "specific_heat_available": false,
        "continuum": false,
        "states": {
            "number_of_states": 73384,
            "max_energy": 28239.442956,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": false,
            "lifetime_available": false,
            "lande_g_available": false,
            "quantum_case_label": "dos",
            "num_quanta": 7,
            "num_quantum_types": 1,
            "states_file_fields": [
                {
                    "name": "ID",
                    "desc": "Unique integer identifier for the energy level",
                    "ffmt": "I12",
                    "cfmt": "%12d"
                },
                {
                    "name": "E",
                    "desc": "State energy in cm-1",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f"
                },
                {
                    "name": "gtot",
                    "desc": "Total energy level degeneracy",
                    "ffmt": "I6",
                    "cfmt": "%6d"
                },
                {
                    "name": "J",
                    "desc": "Total rotational quantum number, excluding nuclear spin",
                    "ffmt": "I7",
                    "cfmt": "%7d"
                },
                {
                    "name": "e/f",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Rotationless-parity"
                },
                {
                    "name": "ElecState",
                    "ffmt": "A12",
                    "cfmt": "%12s",
                    "desc": "Electronic state"
                },
                {
                    "name": "v",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "Vibrational quantum number"
                },
                {
                    "name": "J",
                    "ffmt": "I7",
                    "cfmt": "%7d",
                    "desc": "Total rotational quantum number"
                },
                {
                    "name": "hundb:N",
                    "ffmt": "I5",
                    "cfmt": "%5d",
                    "desc": "Rotational angular momentum"
                },
                {
                    "name": "hundb:Fi",
                    "ffmt": "A4",
                    "cfmt": "%4s",
                    "desc": "Spin component"
                },
                {
                    "name": "hundb:J_par",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Parity excluding hyperfine effects: e or f"
                }
            ]
        },
        "transitions": {
            "number_of_transitions": 559227,
            "number_of_transition_files": 1,
            "max_wavenumber": 17478.982218
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 5000.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.07,
        "default_temperature_exponent": 0.5
    }
}