reciprocal_cell = [ [ "0.7178123610657628", "0.0", "0.0",], [ "0.0", "0.5846277769000401", "0.0",], [ "0.0", "0.0", "1.2164635944848565",],]
cell = [ [ "8.753242", "0.0", "0.0",], [ "0.0", "10.747326", "0.0",], [ "0.0", "0.0", "5.165124",],]
volume = "485.903592803278"
chemical_formula = "Ba4Fe8S12"
chemical_symbols = [ "Ba", "Ba", "Ba", "Ba", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S",]
cell_scaled_unit = [ [ "0.0", "0.317114", "0.25",], [ "0.0", "0.682886", "0.75",], [ "0.5", "0.817114", "0.25",], [ "0.5", "0.182886", "0.75",], [ "0.145175", "0.0", "0.0",], [ "0.854825", "0.0", "0.0",], [ "0.854825", "0.0", "0.5",], [ "0.145175", "0.0", "0.5",], [ "0.6451749999999999", "0.5", "0.0",], [ "0.35482499999999995", "0.5", "0.0",], [ "0.35482499999999995", "0.5", "0.5",], [ "0.6451749999999999", "0.5", "0.5",], [ "0.2097", "0.39031", "0.75",], [ "0.7903", "0.6096900000000001", "0.25",], [ "0.2097", "0.6096900000000001", "0.25",], [ "0.7903", "0.39031", "0.75",], [ "0.7097", "0.89031", "0.75",], [ "0.2903", "0.10969000000000002", "0.25",], [ "0.7097", "0.10969000000000002", "0.25",], [ "0.2903", "0.89031", "0.75",], [ "0.0", "0.110175", "0.75",], [ "0.0", "0.8898250000000001", "0.25",], [ "0.5", "0.610175", "0.75",], [ "0.5", "0.389825", "0.25",],]
masses = [ "137.327", "137.327", "137.327", "137.327", "55.845", "55.845", "55.845", "55.845", "55.845", "55.845", "55.845", "55.845", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06", "32.06",]
positions = [ [ "0.0", "3.408127537164", "1.291281",], [ "0.0", "7.339198462835999", "3.873843",], [ "4.376621", "8.781790537164", "1.291281",], [ "4.376621", "1.9655354628359998", "3.873843",], [ "1.27075190735", "0.0", "0.0",], [ "7.48249009265", "0.0", "0.0",], [ "7.48249009265", "0.0", "2.582562",], [ "1.27075190735", "0.0", "2.582562",], [ "5.64737290735", "5.373663", "0.0",], [ "3.10586909265", "5.373663", "0.0",], [ "3.10586909265", "5.373663", "2.582562",], [ "5.64737290735", "5.373663", "2.582562",], [ "1.8355548474", "4.19478881106", "3.873843",], [ "6.9176871526", "6.552537188940001", "1.291281",], [ "1.8355548474", "6.552537188940001", "1.291281",], [ "6.9176871526", "4.19478881106", "3.873843",], [ "6.2121758474", "9.56845181106", "3.873843",], [ "2.5410661526", "1.17887418894", "1.291281",], [ "6.2121758474", "1.17887418894", "1.291281",], [ "2.5410661526", "9.56845181106", "3.873843",], [ "0.0", "1.1840866420499998", "3.873843",], [ "0.0", "9.56323935795", "1.291281",], [ "4.376621", "6.55774964205", "3.873843",], [ "4.376621", "4.189576357949999", "1.291281",],]
atomic_numbers = [ "56", "56", "56", "56", "26", "26", "26", "26", "26", "26", "26", "26", "16", "16", "16", "16", "16", "16", "16", "16", "16", "16", "16", "16",]
spacegroup = "C m c m"
spacegroup_number = 63
spacegroup_rotations = [ [ [ "1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "-1", "0", "0",], [ "0", "-1", "0",], [ "0", "0", "1",],], [ [ "-1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "-1",],], [ [ "1", "0", "0",], [ "0", "-1", "0",], [ "0", "0", "-1",],], [ [ "-1", "0", "0",], [ "0", "-1", "0",], [ "0", "0", "-1",],], [ [ "1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "-1",],], [ [ "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='GXSYGZURTZYTUXSR', cell=[3x3], special_points={GRSTUXYZ}, kpts=[25x3]), energies=[1x25x144 values], reference=9.836)"
electronic_band_structure_3d = "BandStructure(path=BandPath(path='Kpt0Kpt1Kpt2Kpt3Kpt4Kpt5Kpt6Kpt7Kpt8Kpt9Kpt10Kpt11Kpt12Kpt13Kpt14Kpt15Kpt16Kpt17Kpt18Kpt19Kpt20Kpt21Kpt22Kpt23Kpt24Kpt25Kpt26Kpt27Kpt28Kpt29Kpt30Kpt31Kpt32Kpt33Kpt34Kpt35Kpt36Kpt37Kpt38Kpt39Kpt40Kpt41Kpt42Kpt43Kpt44Kpt45Kpt46Kpt47Kpt48Kpt49Kpt50Kpt51Kpt52Kpt53Kpt54Kpt55Kpt56Kpt57Kpt58Kpt59Kpt60Kpt61Kpt62Kpt63Kpt64Kpt65Kpt66Kpt67Kpt68Kpt69Kpt70Kpt71Kpt72Kpt73Kpt74Kpt75Kpt76Kpt77Kpt78Kpt79Kpt80Kpt81Kpt82Kpt83Kpt84Kpt85Kpt86Kpt87Kpt88Kpt89Kpt90Kpt91Kpt92Kpt93Kpt94Kpt95Kpt96Kpt97Kpt98Kpt99Kpt100Kpt101Kpt102Kpt103Kpt104Kpt105Kpt106Kpt107Kpt108Kpt109Kpt110Kpt111Kpt112Kpt113Kpt114Kpt115Kpt116Kpt117Kpt118Kpt119Kpt120Kpt121Kpt122Kpt123Kpt124Kpt125Kpt126Kpt127Kpt128Kpt129Kpt130Kpt131Kpt132Kpt133Kpt134Kpt135Kpt136Kpt137Kpt138Kpt139Kpt140Kpt141Kpt142Kpt143Kpt144Kpt145Kpt146Kpt147Kpt148Kpt149Kpt150Kpt151Kpt152Kpt153Kpt154Kpt155Kpt156Kpt157Kpt158Kpt159Kpt160Kpt161Kpt162Kpt163Kpt164Kpt165Kpt166Kpt167Kpt168Kpt169Kpt170Kpt171Kpt172Kpt173Kpt174Kpt175Kpt176Kpt177Kpt178Kpt179Kpt180Kpt181Kpt182Kpt183Kpt184Kpt185Kpt186Kpt187Kpt188Kpt189Kpt190Kpt191Kpt192Kpt193Kpt194Kpt195Kpt196Kpt197Kpt198Kpt199Kpt181Kpt180Kpt183Kpt182Kpt185Kpt184Kpt187Kpt186Kpt189Kpt188Kpt191Kpt190Kpt193Kpt192Kpt195Kpt194Kpt197Kpt196Kpt199Kpt198Kpt161Kpt160Kpt163Kpt162Kpt165Kpt164Kpt167Kpt166Kpt169Kpt168Kpt171Kpt170Kpt173Kpt172Kpt175Kpt174Kpt177Kpt176Kpt179Kpt178Kpt141Kpt140Kpt143Kpt142Kpt145Kpt144Kpt147Kpt146Kpt149Kpt148Kpt151Kpt150Kpt153Kpt152Kpt155Kpt154Kpt157Kpt156Kpt159Kpt158Kpt121Kpt120Kpt123Kpt122Kpt125Kpt124Kpt127Kpt126Kpt129Kpt128Kpt131Kpt130Kpt133Kpt132Kpt135Kpt134Kpt137Kpt136Kpt139Kpt138Kpt101Kpt100Kpt103Kpt102Kpt105Kpt104Kpt107Kpt106Kpt109Kpt108Kpt111Kpt110Kpt113Kpt112Kpt115Kpt114Kpt117Kpt116Kpt119Kpt118Kpt81Kpt80Kpt83Kpt82Kpt85Kpt84Kpt87Kpt86Kpt89Kpt88Kpt91Kpt90Kpt93Kpt92Kpt95Kpt94Kpt97Kpt96Kpt99Kpt98Kpt61Kpt60Kpt63Kpt62Kpt65Kpt64Kpt67Kpt66Kpt69Kpt68Kpt71Kpt70Kpt73Kpt72Kpt75Kpt74Kpt77Kpt76Kpt79Kpt78Kpt41Kpt40Kpt43Kpt42Kpt45Kpt44Kpt47Kpt46Kpt49Kpt48Kpt51Kpt50Kpt53Kpt52Kpt55Kpt54Kpt57Kpt56Kpt59Kpt58Kpt21Kpt20Kpt23Kpt22Kpt25Kpt24Kpt27Kpt26Kpt29Kpt28Kpt31Kpt30Kpt33Kpt32Kpt35Kpt34Kpt37Kpt36Kpt39Kpt38Kpt1Kpt0Kpt3Kpt2Kpt5Kpt4Kpt7Kpt6Kpt9Kpt8Kpt11Kpt10Kpt13Kpt12Kpt15Kpt14Kpt17Kpt16Kpt19Kpt18', cell=[3x3], special_points={GKpt0Kpt1Kpt10Kpt100Kpt101Kpt102Kpt103Kpt104Kpt105Kpt106Kpt107Kpt108Kpt109Kpt11Kpt110Kpt111Kpt112Kpt113Kpt114Kpt115Kpt116Kpt117Kpt118Kpt119Kpt12Kpt120Kpt121Kpt122Kpt123Kpt124Kpt125Kpt126Kpt127Kpt128Kpt129Kpt13Kpt130Kpt131Kpt132Kpt133Kpt134Kpt135Kpt136Kpt137Kpt138Kpt139Kpt14Kpt140Kpt141Kpt142Kpt143Kpt144Kpt145Kpt146Kpt147Kpt148Kpt149Kpt15Kpt150Kpt151Kpt152Kpt153Kpt154Kpt155Kpt156Kpt157Kpt158Kpt159Kpt16Kpt160Kpt161Kpt162Kpt163Kpt164Kpt165Kpt166Kpt167Kpt168Kpt169Kpt17Kpt170Kpt171Kpt172Kpt173Kpt174Kpt175Kpt176Kpt177Kpt178Kpt179Kpt18Kpt180Kpt181Kpt182Kpt183Kpt184Kpt185Kpt186Kpt187Kpt188Kpt189Kpt19Kpt190Kpt191Kpt192Kpt193Kpt194Kpt195Kpt196Kpt197Kpt198Kpt199Kpt2Kpt20Kpt21Kpt22Kpt23Kpt24Kpt25Kpt26Kpt27Kpt28Kpt29Kpt3Kpt30Kpt31Kpt32Kpt33Kpt34Kpt35Kpt36Kpt37Kpt38Kpt39Kpt4Kpt40Kpt41Kpt42Kpt43Kpt44Kpt45Kpt46Kpt47Kpt48Kpt49Kpt5Kpt50Kpt51Kpt52Kpt53Kpt54Kpt55Kpt56Kpt57Kpt58Kpt59Kpt6Kpt60Kpt61Kpt62Kpt63Kpt64Kpt65Kpt66Kpt67Kpt68Kpt69Kpt7Kpt70Kpt71Kpt72Kpt73Kpt74Kpt75Kpt76Kpt77Kpt78Kpt79Kpt8Kpt80Kpt81Kpt82Kpt83Kpt84Kpt85Kpt86Kpt87Kpt88Kpt89Kpt9Kpt90Kpt91Kpt92Kpt93Kpt94Kpt95Kpt96Kpt97Kpt98Kpt99RSTUXYZ}, kpts=[2000x3]), energies=[1x2000x144 values], reference=9.9008)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -42859.27973985147
stress = [ "-0.08135243733713222", "-0.05079890637614007", "-0.06922908418603865", "9.181576151994517e-07", "-0.0", "-0.0",]
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",], [ "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",],]
total_energy = -42859.27973985147
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "11067.26385622471", "16420.555795417727", "22086.60096502386",]
center_of_mass = [ "3.302824441329154", "4.504326910071638", "2.164762381550245",]
Fermi_level = 9.9093

[electronic_dos]
energy = [ "-88.7007", "-88.46792975", "-88.2351595", "-88.00238925", "-87.76961899999999", "-87.53684875", "-87.3040785", "-87.07130825", "-86.838538", "-86.60576775", "-86.3729975", "-86.14022725", "-85.907457", "-85.67468674999999", "-85.44191649999999", "-85.20914625", "-84.976376", "-84.74360575", "-84.5108355", "-84.27806525", "-84.045295", "-83.81252475", "-83.57975449999999", "-83.34698424999999", "-83.114214", "-82.88144375", "-82.6486735", "-82.41590325", "-82.183133", "-81.95036275", "-81.7175925", "-81.48482225", "-81.25205199999999", "-81.01928175", "-80.7865115", "-80.55374125", "-80.320971", "-80.08820075", "-79.8554305", "-79.62266025", "-79.38989", "-79.15711974999999", "-78.9243495", "-78.69157925", "-78.458809", "-78.22603875", "-77.9932685", "-77.76049825", "-77.527728", "-77.29495775", "-77.0621875", "-76.82941725", "-76.596647", "-76.36387675", "-76.1311065", "-75.89833625", "-75.665566", "-75.43279575", "-75.2000255", "-74.96725525", "-74.734485", 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energy_unit = "eV"
Fermi_level = 9.9093
title = "Ba4Fe8S12 e-DOS [QUANTUMESPRESSO]"
