{
    "isotopologue": {
        "iso_formula": "(40Ca)(16O)(1H)",
        "iso_slug": "40Ca-16O-1H",
        "inchi": "InChI=1S/Ca.H2O/h;1H2/q+1;/p-1/i2*1+0/hH",
        "inchikey": "KIZFHUJKFSNWKO-RTTLHEKESA-M",
        "cas_registry_number": "12177-67-2",
        "mass_in_Da": 56.96533063,
        "point_group": "C"
    },
    "atoms": {
        "number_of_atoms": 3,
        "element": {
            "Ca": 40,
            "O": 16,
            "H": 1
        }
    },
    "irreducible_representations": {
        "Sigma+": 6,
        "Sigma-": 6
    },
    "dataset": {
        "name": "OYT6",
        "version": 20230523,
        "doi": "10.1093/mnras/stac2462",
        "max_temperature": 3000.0,
        "num_pressure_broadeners": 0,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 3187522,
            "max_energy": null,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": true,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "lpos",
            "num_quanta": 11,
            "num_quantum_types": 2,
            "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": "F7.1",
                    "cfmt": "%7.1f"
                },
                {
                    "name": "unc",
                    "desc": "Energy uncertainty in cm-1",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f"
                },
                {
                    "name": "tau",
                    "desc": "Lifetime in s",
                    "ffmt": "ES12.4",
                    "cfmt": "%12.4e"
                },
                {
                    "name": "+/-",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Total parity: '+' or '-'"
                },
                {
                    "name": "e/f",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Rotationless-parity"
                },
                {
                    "name": "hundb:N",
                    "ffmt": "I5",
                    "cfmt": "%5d",
                    "desc": "Rotational angular momentum excluding spin"
                },
                {
                    "name": "ElecState",
                    "ffmt": "A12",
                    "cfmt": "%12s",
                    "desc": "Electronic state"
                },
                {
                    "name": "Herzberg:L",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "Vibronic angular momentum quantum number"
                },
                {
                    "name": "Herzberg:v1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Symmetric stretching v1 mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:v2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Bending v2 mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:l2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Vibrational angular momentum quantum number associated with v2 mode"
                },
                {
                    "name": "Herzberg:v3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Antisymmetric stretching v3 mode vibrational quantum number"
                },
                {
                    "name": "hundb:Omega",
                    "ffmt": "I5",
                    "cfmt": "%5d",
                    "desc": "Omega = Lambda + Sigma, projection of total angular momentum"
                },
                {
                    "name": "hundb:Fi",
                    "ffmt": "A4",
                    "cfmt": "%4s",
                    "desc": "Spin component"
                },
                {
                    "name": "Auxiliary:Ecal",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f",
                    "desc": "Calculated energy in cm-1"
                },
                {
                    "name": "Auxiliary:SourceType",
                    "ffmt": "A2",
                    "cfmt": "%2s",
                    "desc": "Ma=MARVEL,Ca=Calculated,EH=Effective Hamiltonian,IE=Isotopologue extrapolation"
                }
            ]
        },
        "transitions": {
            "number_of_transitions": 23384729495,
            "number_of_transition_files": 18,
            "max_wavenumber": 36000.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 5000.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.084,
        "default_temperature_exponent": 0.5
    }
}