reciprocal_cell = [ [ "1.9877207551407783", "1.1476111130543343", "0.0",], [ "4.413626697765189e-16", "2.2952222261086686", "0.0",], [ "0.0", "0.0", "0.5110358118747458",],]
cell = [ [ "3.161", "0.0", "0.0",], [ "-1.5804999999999993", "2.7375063013626106", "0.0",], [ "0.0", "0.0", "12.295",],]
volume = "106.39179996177563"
chemical_formula = "Mo2S4"
chemical_symbols = [ "Mo", "Mo", "S", "S", "S", "S",]
cell_scaled_unit = [ [ "0.33333000000000007", "0.6666700000000001", "0.25",], [ "0.6666699999999999", "0.33334", "0.7499999999999999",], [ "0.33333000000000007", "0.6666700000000001", "0.6275",], [ "0.6666699999999999", "0.33334", "0.12749999999999995",], [ "0.33333000000000007", "0.66666", "0.8725",], [ "0.6666700000000001", "0.33333000000000007", "0.37250000000000005",],]
masses = [ "95.95", "95.95", "32.06", "32.06", "32.06", "32.06",]
positions = [ [ "-1.5804999999471935e-05", "1.825013325929412", "3.07375",], [ "1.5805", "0.9125203504962127", "9.22125",], [ "-1.5804999999471935e-05", "1.825013325929412", "7.715112499999999",], [ "1.5805", "0.9125203504962127", "1.5676124999999994",], [ "6.316015443985634e-16", "1.8249859508663981", "10.7273875",], [ "1.5805158050000003", "0.9124929754331992", "4.579887500000001",],]
atomic_numbers = [ "42", "42", "16", "16", "16", "16",]
spacegroup = "C c"
spacegroup_number = 9
spacegroup_rotations = [ [ [ "1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "1", "0", "0",], [ "0", "-1", "0",], [ "0", "0", "1",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GMKGALHALMKHKpt0Kpt1Kpt2Kpt3Kpt4Kpt5Kpt6Kpt7Kpt8Kpt9Kpt6Kpt1', cell=[3x3], special_points={AGHKKpt0Kpt1Kpt2Kpt3Kpt4Kpt5Kpt6Kpt7Kpt8Kpt9LM}, kpts=[64x3]), energies=[1x64x31 values], reference=11.5759)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -5043.413553468359
stress = [ "0.18595262549111455", "0.18595354364872974", "0.14494587008107665", "-9.181576151994517e-06", "5.5089456911967096e-06", "-9.181576151994517e-07",]
momenta = [ [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",],]
total_energy = -5043.413553468359
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "256.1493014400915", "3325.990424535493", "3582.1397259514233",]
center_of_mass = [ "0.7902452630419508", "1.3687613553333207", "6.1475",]
Fermi_level = 11.9563

[electronic_dos]
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dos = [ "7.69037934721123e-11", "0.00011406052545893212", "0.9162826339448372", "39.52570001989405", "8.308172296421018", "0.00788176608365964", "3.261704267948515e-08", "5.804974612298228e-16", "4.3990066607544604e-26", "1.4047595469802951e-38", "1.8708344722300486e-53", "1.0296937086401165e-70", "2.32557320763188e-90", "2.1441986540590957e-112", "8.042230548860799e-137", "1.224171857326856e-163", "7.550840987283351e-193", "1.8853998521784857e-224", "1.904529149411271e-258", "7.779759914695282e-295", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", 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energy_unit = "eV"
Fermi_level = 11.9563
title = "Mo2S4 e-DOS [QUANTUMESPRESSO]"
