{
    "isotopologue": {
        "iso_formula": "(14N)(1H)3",
        "iso_slug": "14N-1H3",
        "inchi": "InChI=1S/H3N/h1H3",
        "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
        "cas_registry_number": "7664-41-7",
        "mass_in_Da": 17.0265491,
        "point_group": "D3h"
    },
    "atoms": {
        "number_of_atoms": 4,
        "element": {
            "N": 14,
            "H": 1
        }
    },
    "irreducible_representations": {
        "A'1": 0,
        "A'2": 12,
        "E'": 6,
        "A\"1": 0,
        "A\"2": 12,
        "E\"": 6
    },
    "dataset": {
        "name": "CoYuTe",
        "version": 20200730,
        "doi": "10.5281/zenodo.5716876",
        "max_temperature": 2000.0,
        "num_pressure_broadeners": 2,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 5095730,
            "max_energy": 11000.0,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": true,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "stcs",
            "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": "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": "Grve",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Total (rovibronic) symmetry"
                },
                {
                    "name": "nblock",
                    "ffmt": "I5",
                    "cfmt": "%5d",
                    "desc": "Counting number in symmetry block"
                },
                {
                    "name": "Herzberg:n1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Symmetric stretch quantum number (normal mode)"
                },
                {
                    "name": "Herzberg:n2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Symmetric bend quantum number (normal mode)"
                },
                {
                    "name": "Herzberg:n3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Asymmetric stretch quantum number (normal mode)"
                },
                {
                    "name": "Herzberg:n4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Asymmetric bend quantum number (normal mode)"
                },
                {
                    "name": "Herzberg:l3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Asymmetric stretch angular momentum quantum no. (normal mode)"
                },
                {
                    "name": "Herzberg:l4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Asymmetric bend angular momentum quantum no. (normal mode)"
                },
                {
                    "name": "Herzberg:invpar",
                    "ffmt": "A1",
                    "cfmt": "%1s",
                    "desc": "Inversional parity"
                },
                {
                    "name": "J",
                    "ffmt": "I7",
                    "cfmt": "%7d",
                    "desc": "Total rotational quantum number"
                },
                {
                    "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:v1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretching quantum number (1)"
                },
                {
                    "name": "TROVE:v2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretching quantum number (2)"
                },
                {
                    "name": "TROVE:v3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretching quantum number (3)"
                },
                {
                    "name": "TROVE:v4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode bending quantum number (1)"
                },
                {
                    "name": "TROVE:v5",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode bending quantum number  (2)"
                },
                {
                    "name": "TROVE:v6",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode inversion quantum number"
                },
                {
                    "name": "TROVE:Gvib",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Vibrational symmetry"
                },
                {
                    "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": 16941637250,
            "number_of_transition_files": 200,
            "max_wavenumber": 20000.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 3000.0,
        "partition_function_step_size": 1.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.053,
        "default_temperature_exponent": 0.5,
        "H2": {
            "filename": "14N-1H3__H2.broad",
            "max_J": 14,
            "Lorentzian_half_width": 0.0801,
            "temperature_exponent": 0.5,
            "num_quantum_number_sets": 3,
            "quantum_number_sets": [
                {
                    "code": "a4",
                    "num_lines": 16,
                    "num_quantum_numbers": 4,
                    "quantum_numbers": [
                        "K\"",
                        "J'",
                        "J\"",
                        "Gamma\""
                    ]
                },
                {
                    "code": "a1",
                    "num_lines": 571,
                    "num_quantum_numbers": 1,
                    "quantum_numbers": [
                        "K\""
                    ]
                },
                {
                    "code": "a0",
                    "num_lines": 15,
                    "num_quantum_numbers": 0,
                    "quantum_numbers": []
                }
            ]
        },
        "He": {
            "filename": "14N-1H3__He.broad",
            "max_J": 14,
            "Lorentzian_half_width": 0.025,
            "temperature_exponent": 0.5,
            "num_quantum_number_sets": 3,
            "quantum_number_sets": [
                {
                    "code": "a3",
                    "num_lines": 3,
                    "num_quantum_numbers": 3,
                    "quantum_numbers": [
                        "K\"",
                        "J'",
                        "J\""
                    ]
                },
                {
                    "code": "a1",
                    "num_lines": 242,
                    "num_quantum_numbers": 1,
                    "quantum_numbers": [
                        "K\""
                    ]
                },
                {
                    "code": "a0",
                    "num_lines": 15,
                    "num_quantum_numbers": 0,
                    "quantum_numbers": []
                }
            ]
        }
    }
}