{
    "isotopologue": {
        "iso_formula": "(1H)2(16O)2",
        "iso_slug": "1H2-16O2",
        "inchi": "InChI=1S/H2O2/c1-2/h1-2H",
        "inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
        "cas_registry_number": "7722-84-1",
        "mass_in_Da": 34.0054793,
        "point_group": "D2h"
    },
    "atoms": {
        "number_of_atoms": 4,
        "element": {
            "H": 1,
            "O": 16
        }
    },
    "irreducible_representations": {
        "A_g_": 1,
        "A_u_": 1,
        "B_1g_": 3,
        "B_1u_": 3,
        "B_2g_": 0,
        "B_2u_": 0,
        "B_3g_": 0,
        "B_3u": 0
    },
    "dataset": {
        "name": "APTY",
        "version": 20160726,
        "doi": "10.5281/zenodo.5716870",
        "max_temperature": 9000.0,
        "num_pressure_broadeners": 0,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 7560352,
            "max_energy": 8000.0,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": false,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "asymcs",
            "num_quanta": 20,
            "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": "I7",
                    "cfmt": "%7d"
                },
                {
                    "name": "tau",
                    "desc": "Lifetime in s",
                    "ffmt": "ES12.4",
                    "cfmt": "%12.4e"
                },
                {
                    "name": "Grve",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Total (rovibronic) symmetry"
                },
                {
                    "name": "Herzberg:v1",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/16] normal mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:v2",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/8]  normal mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:v3",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/8] normal mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:v4",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/14] normal mode torsional excitation quantum number"
                },
                {
                    "name": "Herzberg:v5",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/14] normal mode vibrational quantum number"
                },
                {
                    "name": "Herzberg:v6",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/16] normal mode vibrational quantum number"
                },
                {
                    "name": "TROVE:Gtor",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Torsional symmetry"
                },
                {
                    "name": "TROVE:Gvib",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Vibrational symmetry"
                },
                {
                    "name": "Herzberg:K",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "Projection of J onto axis of molecular symmetry"
                },
                {
                    "name": "Herzberg:rotpar",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Rotational parity"
                },
                {
                    "name": "TROVE:Grot",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Rotational symmetry"
                },
                {
                    "name": "TROVE:nblock",
                    "ffmt": "I5",
                    "cfmt": "%5d",
                    "desc": "Counting number in symmetry block"
                },
                {
                    "name": "TROVE:Coef",
                    "ffmt": "F5.2",
                    "cfmt": "%5.2f",
                    "desc": "Coefficient with the largest contribution"
                },
                {
                    "name": "TROVE:n1",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/16] Local mode vibrational quantum number"
                },
                {
                    "name": "TROVE:n2",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/8] Local mode vibrational quantum number"
                },
                {
                    "name": "TROVE:n3",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/8] Local mode vibrational quantum number"
                },
                {
                    "name": "TROVE:n4",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/14] Local mode vibrational quantum number"
                },
                {
                    "name": "TROVE:n5",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/14] Local mode vibrational quantum number"
                },
                {
                    "name": "TROVE:n6",
                    "ffmt": "I3",
                    "cfmt": "%3d",
                    "desc": "[0/16] Local mode vibrational quantum number"
                }
            ]
        },
        "transitions": {
            "number_of_transitions": 20000000,
            "number_of_transition_files": 60,
            "max_wavenumber": 6000.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 1500.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.07,
        "default_temperature_exponent": 0.5
    }
}