reciprocal_cell = [ [ "0.6670318499418829", "0.0", "0.0",], [ "0.0", "0.6670318499418829", "0.0",], [ "0.0", "0.0", "0.6670318499418829",],]
cell = [ [ "9.41961813", "0.0", "0.0",], [ "0.0", "9.41961813", "0.0",], [ "0.0", "0.0", "9.41961813",],]
volume = "835.7952348137463"
chemical_formula = "Mn32O48"
chemical_symbols = [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O",]
cell_scaled_unit = [ [ "0.0", "0.25", "0.46491257999999996",], [ "0.0", "0.75", "0.53508742",], [ "0.0", "0.75", "0.035087420000000036",], [ "0.0", "0.25", "0.96491258",], [ "0.46491257999999996", "0.0", "0.25",], [ "0.53508742", "0.0", "0.75",], [ "0.035087420000000036", "0.0", "0.75",], [ "0.96491258", "0.0", "0.25",], [ "0.25", "0.46491257999999996", "0.0",], [ "0.75", "0.53508742", "0.0",], [ "0.75", "0.035087420000000036", "0.0",], [ "0.25", "0.96491258", "0.0",], [ "0.5", "0.75", "0.96491258",], [ "0.5", "0.25", "0.035087420000000036",], [ "0.5", "0.25", "0.53508742",], [ "0.5", "0.75", "0.46491257999999996",], [ "0.96491258", "0.5", "0.75",], [ "0.035087420000000036", "0.5", "0.25",], [ "0.53508742", "0.5", "0.25",], [ "0.46491257999999996", "0.5", "0.75",], [ "0.75", "0.96491258", "0.5",], [ "0.25", "0.035087420000000036", "0.5",], [ "0.25", "0.53508742", "0.5",], [ "0.75", "0.46491257999999996", "0.5",], [ "0.25", "0.25", "0.25",], [ "0.75", "0.75", "0.75",], [ "0.75", "0.25", "0.25",], [ "0.25", "0.75", "0.75",], [ "0.25", "0.75", "0.25",], [ "0.75", "0.25", "0.75",], [ "0.75", "0.75", "0.25",], [ "0.25", "0.25", "0.75",], [ "0.10535798", "0.12153324", "0.33332081",], [ "0.8946420199999999", "0.87846676", "0.66667919",], [ "0.8946420199999999", "0.37846676", "0.33332081",], [ "0.10535798", "0.62153324", "0.66667919",], [ "0.10535798", "0.87846676", "0.16667918999999995",], [ "0.8946420199999999", "0.12153324", "0.83332081",], [ "0.8946420199999999", "0.62153324", "0.16667918999999995",], [ "0.10535798", "0.37846676", "0.83332081",], [ "0.33332081", "0.10535798", "0.12153324",], [ "0.66667919", "0.8946420199999999", "0.87846676",], [ "0.33332081", "0.8946420199999999", "0.37846676",], [ "0.66667919", "0.10535798", "0.62153324",], [ "0.16667918999999995", "0.10535798", "0.87846676",], [ "0.83332081", "0.8946420199999999", "0.12153324",], [ "0.16667918999999995", "0.8946420199999999", "0.62153324",], [ "0.83332081", "0.10535798", "0.37846676",], [ "0.12153324", "0.33332081", "0.10535798",], [ "0.87846676", "0.66667919", "0.8946420199999999",], [ "0.37846676", "0.33332081", "0.8946420199999999",], [ "0.62153324", "0.66667919", "0.10535798",], [ "0.87846676", "0.16667918999999995", "0.10535798",], [ "0.12153324", "0.83332081", "0.8946420199999999",], [ "0.62153324", "0.16667918999999995", "0.8946420199999999",], [ "0.37846676", "0.83332081", "0.10535798",], [ "0.60535798", "0.62153324", "0.83332081",], [ "0.3946420199999999", "0.37846676", "0.16667918999999995",], [ "0.3946420199999999", "0.87846676", "0.83332081",], [ "0.60535798", "0.12153324", "0.16667918999999995",], [ "0.60535798", "0.37846676", "0.66667919",], [ "0.3946420199999999", "0.62153324", "0.33332081",], [ "0.3946420199999999", "0.12153324", "0.66667919",], [ "0.60535798", "0.87846676", "0.33332081",], [ "0.83332081", "0.60535798", "0.62153324",], [ "0.16667918999999995", "0.3946420199999999", "0.37846676",], [ "0.83332081", "0.3946420199999999", "0.87846676",], [ "0.16667918999999995", "0.60535798", "0.12153324",], [ "0.66667919", "0.60535798", "0.37846676",], [ "0.33332081", "0.3946420199999999", "0.62153324",], [ "0.66667919", "0.3946420199999999", "0.12153324",], [ "0.33332081", "0.60535798", "0.87846676",], [ "0.62153324", "0.83332081", "0.60535798",], [ "0.37846676", "0.16667918999999995", "0.3946420199999999",], [ "0.87846676", "0.83332081", "0.3946420199999999",], [ "0.12153324", "0.16667918999999995", "0.60535798",], [ "0.37846676", "0.66667919", "0.60535798",], [ "0.62153324", "0.33332081", "0.3946420199999999",], [ "0.12153324", "0.66667919", "0.3946420199999999",], [ "0.87846676", "0.33332081", "0.60535798",],]
masses = [ "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "54.938044", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999", "15.999",]
positions = [ [ "0.0", "2.3549045325", "4.379298967433075",], [ "0.0", "7.0647135975", "5.040319162566925",], [ "0.0", "7.0647135975", "0.33051009756692495",], [ "0.0", "2.3549045325", "9.089108032433076",], [ "4.379298967433075", "0.0", "2.3549045325",], [ "5.040319162566925", "0.0", "7.0647135975",], [ "0.33051009756692495", "0.0", "7.0647135975",], [ "9.089108032433076", "0.0", "2.3549045325",], [ "2.3549045325", "4.379298967433075", "0.0",], [ "7.0647135975", "5.040319162566925", "0.0",], [ "7.0647135975", "0.33051009756692495", "0.0",], [ "2.3549045325", "9.089108032433076", "0.0",], [ "4.709809065", "7.0647135975", "9.089108032433076",], [ "4.709809065", "2.3549045325", "0.33051009756692495",], [ "4.709809065", "2.3549045325", "5.040319162566925",], [ "4.709809065", "7.0647135975", "4.379298967433075",], [ "9.089108032433076", "4.709809065", "7.0647135975",], [ "0.33051009756692495", "4.709809065", "2.3549045325",], [ "5.040319162566925", "4.709809065", "2.3549045325",], [ "4.379298967433075", "4.709809065", "7.0647135975",], [ "7.0647135975", "9.089108032433076", "4.709809065",], [ "2.3549045325", "0.33051009756692495", "4.709809065",], [ "2.3549045325", "5.040319162566925", "4.709809065",], [ "7.0647135975", "4.379298967433075", "4.709809065",], [ "2.3549045325", "2.3549045325", "2.3549045325",], [ "7.0647135975", "7.0647135975", "7.0647135975",], [ "7.0647135975", "2.3549045325", "2.3549045325",], [ "2.3549045325", "7.0647135975", "7.0647135975",], [ "2.3549045325", "7.0647135975", "2.3549045325",], [ "7.0647135975", "2.3549045325", "7.0647135975",], [ "7.0647135975", "7.0647135975", "2.3549045325",], [ "2.3549045325", "2.3549045325", "7.0647135975",], [ "0.9924319385481775", "1.1447967109016413", "3.1397547449822856",], [ "8.427186191451822", "8.274821419098359", "6.279863385017714",], [ "8.427186191451822", "3.565012354098359", "3.1397547449822856",], [ "0.9924319385481775", "5.854605775901641", "6.279863385017714",], [ "0.9924319385481775", "8.274821419098359", "1.5700543200177144",], [ "8.427186191451822", "1.1447967109016413", "7.8495638099822855",], [ "8.427186191451822", "5.854605775901641", "1.5700543200177144",], [ "0.9924319385481775", "3.565012354098359", "7.8495638099822855",], [ "3.1397547449822856", "0.9924319385481775", "1.1447967109016413",], [ "6.279863385017714", "8.427186191451822", "8.274821419098359",], [ "3.1397547449822856", "8.427186191451822", "3.565012354098359",], [ "6.279863385017714", "0.9924319385481775", "5.854605775901641",], [ "1.5700543200177144", "0.9924319385481775", "8.274821419098359",], [ "7.8495638099822855", "8.427186191451822", "1.1447967109016413",], [ "1.5700543200177144", "8.427186191451822", "5.854605775901641",], [ "7.8495638099822855", "0.9924319385481775", "3.565012354098359",], [ "1.1447967109016413", "3.1397547449822856", "0.9924319385481775",], [ "8.274821419098359", "6.279863385017714", "8.427186191451822",], [ "3.565012354098359", "3.1397547449822856", "8.427186191451822",], [ "5.854605775901641", "6.279863385017714", "0.9924319385481775",], [ "8.274821419098359", "1.5700543200177144", "0.9924319385481775",], [ "1.1447967109016413", "7.8495638099822855", "8.427186191451822",], [ "5.854605775901641", "1.5700543200177144", "8.427186191451822",], [ "3.565012354098359", "7.8495638099822855", "0.9924319385481775",], [ "5.702241003548177", "5.854605775901641", "7.8495638099822855",], [ "3.7173771264518223", "3.565012354098359", "1.5700543200177144",], [ "3.7173771264518223", "8.274821419098359", "7.8495638099822855",], [ "5.702241003548177", "1.1447967109016413", "1.5700543200177144",], [ "5.702241003548177", "3.565012354098359", "6.279863385017714",], [ "3.7173771264518223", "5.854605775901641", "3.1397547449822856",], [ "3.7173771264518223", "1.1447967109016413", "6.279863385017714",], [ "5.702241003548177", "8.274821419098359", "3.1397547449822856",], [ "7.8495638099822855", "5.702241003548177", "5.854605775901641",], [ "1.5700543200177144", "3.7173771264518223", "3.565012354098359",], [ "7.8495638099822855", "3.7173771264518223", "8.274821419098359",], [ "1.5700543200177144", "5.702241003548177", "1.1447967109016413",], [ "6.279863385017714", "5.702241003548177", "3.565012354098359",], [ "3.1397547449822856", "3.7173771264518223", "5.854605775901641",], [ "6.279863385017714", "3.7173771264518223", "1.1447967109016413",], [ "3.1397547449822856", "5.702241003548177", "8.274821419098359",], [ "5.854605775901641", "7.8495638099822855", "5.702241003548177",], [ "3.565012354098359", "1.5700543200177144", "3.7173771264518223",], [ "8.274821419098359", "7.8495638099822855", "3.7173771264518223",], [ "1.1447967109016413", "1.5700543200177144", "5.702241003548177",], [ "3.565012354098359", "6.279863385017714", "5.702241003548177",], [ "5.854605775901641", "3.1397547449822856", "3.7173771264518223",], [ "1.1447967109016413", "6.279863385017714", "3.7173771264518223",], [ "8.274821419098359", "3.1397547449822856", "5.702241003548177",],]
atomic_numbers = [ "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "25", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8", "8",]
spacegroup = "I a -3"
spacegroup_number = 206
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",],], [ [ "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", "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",],], [ [ "-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",],], [ [ "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", "-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",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GXMGRXMRKpt0Kpt1Kpt2Kpt3Kpt4', cell=[3x3], special_points={GKpt0Kpt1Kpt2Kpt3Kpt4MRX}, kpts=[18x3]), energies=[1x18x461 values], reference=10.9766)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -118257.51006764597
stress = [ "4.117071081538408", "4.117071081538408", "4.117071081538408", "3.672630460797807e-06", "3.672630460797807e-06", "3.672630460797807e-06",]
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",], [ "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",], [ "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",], [ "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 = -118257.51006764597
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "37236.06991081049", "37236.069910810504", "38508.30139531211",]
center_of_mass = [ "4.300069031213221", "4.300069031213221", "4.300069031213221",]
Fermi_level = 10.9866

[electronic_dos]
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dos = [ "4.0561180530498075e-10", "0.013241285349514041", "94.23942368143835", "518.4643632278612", "1.3673556900441441", "7.062326314252166e-07", "6.763495970164877e-17", "1.2012629937602322e-30", "3.5654028515277664e-48", "1.5366641304156026e-69", "8.782855937269707e-95", "6.382532952252497e-124", "5.795532642575758e-157", "6.529374224272942e-194", "9.100511921750803e-235", "1.5672721529894265e-279", "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", "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 = 10.9866
title = "Mn32O48 e-DOS [QUANTUMESPRESSO]"
