{
    "isotopologue": {
        "iso_formula": "(12C)2(1H)2",
        "iso_slug": "12C2-1H2",
        "inchi": "InChI=1S/C2H2/c1-2/h1-2H",
        "inchikey": "HSFWRNGVRCDJHI-UHFFFAOYSA-N",
        "cas_registry_number": "74-86-2",
        "mass_in_Da": 26.01565006,
        "point_group": "Dinfh(M)"
    },
    "atoms": {
        "number_of_atoms": 4,
        "element": {
            "C": 12,
            "H": 1
        }
    },
    "irreducible_representations": {
        "A1g": 1,
        "A1u": 3,
        "A2g": 1,
        "A2u": 3
    },
    "dataset": {
        "name": "aCeTY",
        "version": 20220918,
        "doi": "10.5281/zenodo.5716842",
        "max_temperature": 2200.0,
        "num_pressure_broadeners": 2,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 5160803,
            "max_energy": 12000.0,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": true,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "lpcs",
            "num_quanta": 13,
            "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": "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": "Grve",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Total (rovibronic) symmetry"
                },
                {
                    "name": "TROVE:n1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "n1 Symmetric CC stretching"
                },
                {
                    "name": "TROVE:n2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "n2 CH stretching"
                },
                {
                    "name": "TROVE:n3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "n3 CH stretching"
                },
                {
                    "name": "TROVE:n4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "x1 bending"
                },
                {
                    "name": "TROVE:n5",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "y1 bending"
                },
                {
                    "name": "TROVE:n6",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "x2 bending"
                },
                {
                    "name": "TROVE:n7",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "y2 bending"
                },
                {
                    "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": "e/f",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Rotationless-parity"
                },
                {
                    "name": "TROVE:Grot",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Rotational symmetry"
                },
                {
                    "name": "TROVE:Coef",
                    "ffmt": "F5.2",
                    "cfmt": "%5.2f",
                    "desc": "Coefficient with the largest contribution"
                },
                {
                    "name": "Auxiliary:SourceType",
                    "ffmt": "A2",
                    "cfmt": "%2s",
                    "desc": "Ma=MARVEL,Ca=Calculated,EH=Effective Hamiltonian,IE=Isotopologue extrapolation"
                },
                {
                    "name": "Auxiliary:Ecal",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f",
                    "desc": "Calculated energy in cm-1"
                }
            ]
        },
        "transitions": {
            "number_of_transitions": 4347381911,
            "number_of_transition_files": 100,
            "max_wavenumber": 10000.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 5000.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.077,
        "default_temperature_exponent": 0.59
    }
}