{
    "isotopologue": {
        "iso_formula": "(1H)2(16O)",
        "iso_slug": "1H2-16O",
        "inchi": "InChI=1S/H2O/h1H2",
        "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
        "cas_registry_number": "7732-18-5",
        "mass_in_Da": 18.01056468,
        "point_group": "C2v"
    },
    "atoms": {
        "number_of_atoms": 3,
        "element": {
            "H": 1,
            "O": 16
        }
    },
    "irreducible_representations": {
        "A1": 1,
        "A2": 1,
        "B1": 3,
        "B2": 3
    },
    "dataset": {
        "name": "POKAZATEL",
        "version": 20230621,
        "doi": "10.1093/mnras/sty1877",
        "max_temperature": 6000.0,
        "num_pressure_broadeners": 4,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 810269,
            "max_energy": 41200.0,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": true,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "asymcs",
            "num_quanta": 6,
            "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": "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": "Herzberg:Ka",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Ka rotational quantum number"
                },
                {
                    "name": "Herzberg:Kc",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Kc rotational quantum number"
                },
                {
                    "name": "Herzberg:v1",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "v1 symmetric stretch quantum number(3)"
                },
                {
                    "name": "Herzberg:v2",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "v2 bend quantum number"
                },
                {
                    "name": "Herzberg:v3",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "v3 asymmetrics stretch quantum number"
                },
                {
                    "name": "Grve",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Total (rovibronic) symmetry"
                },
                {
                    "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": 5745071340,
            "number_of_transition_files": 412,
            "max_wavenumber": 41200.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 10000.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.07,
        "default_temperature_exponent": 0.5,
        "H2": {
            "filename": "1H2-16O__H2.broad",
            "max_J": 50,
            "Lorentzian_half_width": 0.0209,
            "temperature_exponent": 0.027,
            "num_quantum_number_sets": 3,
            "quantum_number_sets": [
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                    "code": "a3",
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                    "quantum_numbers": [
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                    ]
                },
                {
                    "code": "a1",
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                    "quantum_numbers": [
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                    ]
                },
                {
                    "code": "a0",
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                    "quantum_numbers": []
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            ]
        },
        "He": {
            "filename": "1H2-16O__He.broad",
            "max_J": 50,
            "Lorentzian_half_width": 0.0042,
            "temperature_exponent": 0.02,
            "num_quantum_number_sets": 4,
            "quantum_number_sets": [
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                    "code": "b1",
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                    ]
                },
                {
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                    "quantum_numbers": [
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                },
                {
                    "code": "a1",
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                    "quantum_numbers": [
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                },
                {
                    "code": "a0",
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                    "num_quantum_numbers": 0,
                    "quantum_numbers": []
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            ]
        }
    }
}