{"isotopologue": {"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N", "inchi": "1S/H2O2/c1-2/h1-2H\n1S/H2O2/c1-2/h1-2H", "mass_in_Da": 34.005479, "point_group": "D2h", "iso_formula": "(1H)2(16O)2", "iso_slug": "1H2-16O2"}, "atoms": {"number_of_atoms": 4, "element": {"H": 1, "O": 16}}, "irreducible_representations": {"A_g_": "1", "A_u_": "1", "B_1g_": "1", "B_1u_": "3", "B_2g_": "0", "B_2u_": "0", "B_3g_": "0", "B_3u": "0"}, "dataset": {"name": "AlR", "version": 20160726, "doi": "", "max_temperature": 9000.0, "n_L_default": 0.5, "num_pressure_broadeners": 0, "nxsec_files": 0, "nkcoeff_files": 0, "dipole_available": false, "cooling_function_available": false, "specific_heat_available": null, "continuum": null, "predis": null, "states": {"number_of_states": 2415993, "max_energy": 8000.0, "uncertainty_description": null, "uncertainties_available": null, "lifetime_available": true, "lande_g_available": false, "num_quanta": 20, "states_file_fields": [{"name": "StateID", "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": "g_tot", "desc": "Total energy level degeneracy", "ffmt": "I6", "cfmt": "%6d"}, {"name": "J", "desc": "Total rotational quantum number, excluding nuclear spin", "ffmt": "I7/F7.1", "cfmt": "%7d/%7.1f"}, {"name": "tau", "desc": "Lifetime in s", "ffmt": "ES12.4", "cfmt": "%12.4e"}, {"name": "TROVE:G", "ffmt": "I5", "cfmt": "%5d", "desc": "[1/8] Total symmetry"}, {"name": "TROVE:v1", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/16] normal mode vibrational quantum number"}, {"name": "TROVE:v2", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/8]  normal mode vibrational quantum number"}, {"name": "TROVE:v3", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/8] normal mode vibrational quantum number"}, {"name": "TROVE:v4", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/14] normal mode torsional excitation quantum number"}, {"name": "TROVE:v5", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/14] normal mode vibrational quantum number"}, {"name": "TROVE:v6", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/16] normal mode vibrational quantum number"}, {"name": "TROVE:tau", "ffmt": "I3", "cfmt": "%3d", "desc": "[1/4] normal mode torsional symmetry quantum number"}, {"name": "TROVE:Gv", "ffmt": "I3", "cfmt": "%3d", "desc": "[1/4] D_2h_(M) vi. symmetry Gamma(v) (local mode)"}, {"name": "TROVE:Gv", "ffmt": "I3", "cfmt": "%3d", "desc": "[1/4] D_2h_(M) vi. symmetry Gamma(v) (local mode)"}, {"name": "TROVE:Ja", "ffmt": "I3", "cfmt": "%4d", "desc": "[0/70] Total angular momentum quantum number, the same as J at 34-39"}, {"name": "TROVE:K", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/85] Projection of J on axis of molec. symmetry"}, {"name": "TROVE:Pr", "ffmt": "I3", "cfmt": "%3d", "desc": "[0/1] Rotational parity tau(rot)"}, {"name": "TROVE:Gr", "ffmt": "I5", "cfmt": "%5d", "desc": "[1/4] D_2h_(M) rot. symmetry Gamma(v) (local mode)"}, {"name": "TROVE:N(Bl", "ffmt": "I8", "cfmt": "%8d", "desc": "[1/67238] Reference number in the polyad"}, {"name": "TROVE:C2    4", "ffmt": "F4.2", "cfmt": "%4.2f", "desc": "[0.0/1.00] Square of the largest coefficient"}, {"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:n6", "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": 1487073009, "number_of_transition_files": 44, "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}}