reciprocal_cell = [ [ "0.6826653998578186", "0.39413705238057467", "0.0",], [ "-2.9558126635482196e-15", "0.7882741047525873", "0.0",], [ "0.0", "0.0", "0.23905589853952594",],]
cell = [ [ "9.20390180651987", "3.38406950640298e-14", "0.0",], [ "-4.60195090330992", "7.97081277834449", "0.0",], [ "0.0", "0.0", "26.2833309924002",],]
volume = "1928.2129234475735"
chemical_formula = "C60"
chemical_symbols = [ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C",]
cell_scaled_unit = [ [ "0.3498717763911266", "0.3928801392635903", "0.5885904798928709",], [ "0.04300836283892094", "0.6501282235707326", "0.5885904798928709",], [ "0.6071198607037678", "0.956991637141964", "0.5885904798928709",], [ "0.043008362861274636", "0.3928801392761374", "0.5885904798928709",], [ "0.34987177640513145", "0.9569916371419651", "0.5885904798928709",], [ "0.6071198607171421", "0.6501282235707302", "0.5885904798928709",], [ "0.8727723264107171", "0.5723275015684743", "0.48935346847090994",], [ "0.699555175140924", "0.12722767357616988", "0.48935346847090994",], [ "0.4276724984268668", "0.30044482486231167", "0.48935346847090994",], [ "0.699555175140085", "0.572327501568475", "0.48935346847090994",], [ "0.8727723264148184", "0.3004448248623098", "0.48935346847090994",], [ "0.4276724984344695", "0.12722767357617107", "0.48935346847090994",], [ "0.9421791397622685", "0.5480298563614284", "0.44015846031635475",], [ "0.6058507165981815", "0.057820860232989005", "0.44015846031635475",], [ "0.4519701436163772", "0.3941492833874469", "0.44015846031635475",], [ "0.6058507165812242", "0.5480298563614298", "0.44015846031635475",], [ "0.9421791397577338", "0.39414928339999056", "0.44015846031635475",], [ "0.45197014362241206", "0.05782086023298966", "0.44015846031635475",], [ "0.5226044194166031", "0.47739558055336934", "0.5686422898079991",], [ "0.9547911611180617", "0.4773955805533675", "0.5686422898079991",], [ "0.5226044194141595", "0.04520883886258159", "0.5686422898079991",], [ "0.4894785458772432", "0.6684728309986284", "0.6192416718758407",], [ "0.17899428510972057", "0.5105214541051067", "0.6192416718758407",], [ "0.3315271690028573", "0.8210057148976434", "0.6192416718758407",], [ "0.1789942851069167", "0.6684728309986298", "0.6192416718758407",], [ "0.48947854587570044", "0.821005714885097", "0.6192416718758407",], [ "0.33152716900093093", "0.5105214541051061", "0.6192416718758407",], [ "0.5591169448979681", "0.44088305510669235", "0.5220534247948824",], [ "0.8817661102113534", "0.440883055106691", "0.5220534247948824",], [ "0.5591169448909163", "0.11823388979357242", "0.5220534247948824",], [ "0.3167948902531469", "0.9404531940539343", "0.4114095201109262",], [ "0.6236583038053526", "0.683205109746792", "0.4114095201109262",], [ "0.05954680594050574", "0.3763416961755607", "0.4114095201109262",], [ "0.6236583037829988", "0.9404531940413872", "0.4114095201109262",], [ "0.3167948902282771", "0.37634169617555957", "0.4114095201109262",], [ "0.05954680593340436", "0.6832051097593402", "0.4114095201109262",], [ "0.793894340233076", "0.7610058317741376", "0.5106465315290826",], [ "0.9671114914920365", "0.206105659746932", "0.5106465315290826",], [ "0.23899416820825473", "0.03288850846079453", "0.5106465315290826",], [ "0.9671114915083004", "0.7610058317615912", "0.5106465315290826",], [ "0.793894340224415", "0.03288850847333795", "0.5106465315290826",], [ "0.23899416820065206", "0.20610565974693512", "0.5106465315290826",], [ "0.7244875268815246", "0.7853034769811835", "0.5598415396874423",], [ "0.06081595004780502", "0.27551247309011717", "0.5598415396874423",], [ "0.21469652302789635", "0.9391840499300779", "0.5598415396874423",], [ "0.06081595005845724", "0.7853034769686407", "0.5598415396874423",], [ "0.7244875268843787", "0.9391840499175299", "0.5598415396874423",], [ "0.2146965230344394", "0.2755124730901165", "0.5598415396874423",], [ "0.14406224722935107", "0.8559377527892468", "0.43135771019199326",], [ "0.7118755055303236", "0.8559377527766986", "0.43135771019199326",], [ "0.1440622472146892", "0.2881244944479788", "0.43135771019199326",], [ "0.1771881207624383", "0.6648605023314421", "0.38075832812415167",], [ "0.48767238154082587", "0.8228118792249638", "0.38075832812415167",], [ "0.3351394976414162", "0.5123276184198813", "0.38075832812415167",], [ "0.4876723815436297", "0.6648605023314408", "0.38075832812415167",], [ "0.17718812076857304", "0.5123276184324277", "0.38075832812415167",], [ "0.3351394976558884", "0.8228118792375102", "0.38075832812415167",], [ "0.10754972175885119", "0.8924502782359239", "0.47794657520510997",], [ "0.784900556437032", "0.8924502782233752", "0.47794657520510997",], [ "0.10754972176134296", "0.21509944354207952", "0.47794657520510997",],]
masses = [ "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011", "12.011",]
positions = [ [ "1.412170363", "3.1315740344", "15.470118402",], [ "-2.5960134173", "5.182050352", "15.470118402",], [ "1.1838430537", "7.6280011701", "15.470118402",], [ "-1.4121703632", "3.1315740345", "15.470118402",], [ "-1.1838430541", "7.6280011701", "15.470118402",], [ "2.5960134171", "5.182050352", "15.470118402",], [ "5.3990877289", "4.5619153629", "12.8618391841",], [ "5.8531416329", "1.0141079663", "12.8618391841",], [ "2.5536233477", "2.3947894492", "12.8618391841",], [ "3.8048140774", "4.5619153629", "12.8618391841",], [ "6.6502784586", "2.3947894492", "12.8618391841",], [ "3.3507601736", "1.0141079663", "12.8618391841",], [ "6.149717794", "4.368243382", "11.5688305016",], [ "5.310101745", "0.4608792516", "11.5688305016",], [ "2.3460331706", "3.1416901446", "11.5688305016",], [ "3.0541840123", "4.368243382", "11.5688305016",], [ "6.8578686357", "3.1416901447", "11.5688305016",], [ "3.8938000614", "0.4608792516", "11.5688305016",], [ "2.6130487368", "3.8052307938", "14.9458135193",], [ "6.5908530695", "3.8052307938", "14.9458135193",], [ "4.6019509031", "0.3603511905", "14.9458135193",], [ "1.4288333242", "5.3282717833", "16.2757338262",], [ "-0.7019488428", "4.06927093", "16.2757338262",], [ "-0.7268844816", "6.5440828434", "16.2757338262",], [ "-1.4288333244", "5.3282717833", "16.2757338262",], [ "0.7268844814", "6.5440828433", "16.2757338262",], [ "0.7019488428", "4.06927093", "16.2757338262",], [ "3.1171352855", "3.5141962894", "13.7213029596",], [ "6.086766521", "3.5141962894", "13.7213029596",], [ "4.6019509032", "0.9424201996", "13.7213029596",], [ "-1.4121703632", "7.4961763366", "10.8132125905",], [ "2.5960134171", "5.445700019", "10.8132125905",], [ "-1.1838430539", "2.9997492009", "10.8132125905",], [ "1.412170363", "7.4961763365", "10.8132125905",], [ "1.1838430538", "2.9997492009", "10.8132125905",], [ "-2.5960134173", "5.4457000191", "10.8132125905",], [ "3.8048140773", "6.0658350083", "13.4214918083",], [ "7.9527110766", "1.6428296264", "13.4214918083",], [ "2.0483275553", "0.2621481435", "13.4214918083",], [ "5.3990877289", "6.0658350082", "13.4214918083",], [ "7.1555742509", "0.2621481436", "13.4214918083",], [ "1.2511907294", "1.6428296264", "13.4214918083",], [ "3.0541840122", "6.2595069892", "14.7145004909",], [ "-0.7081508419", "2.1960583411", "14.7145004909",], [ "-2.3460331708", "7.4860602264", "14.7145004909",], [ "-3.0541840126", "6.2595069891", "14.7145004909",], [ "2.3460331706", "7.4860602263", "14.7145004909",], [ "0.7081508418", "2.1960583411", "14.7145004909",], [ "-2.6130487371", "6.8225195774", "11.3375174731",], [ "2.6130487368", "6.8225195773", "11.3375174731",], [ "-1e-10", "2.2965864021", "11.3375174731",], [ "-1.4288333245", "5.2994785878", "10.0075971662",], [ "0.7019488426", "6.5584794411", "10.0075971662",], [ "0.7268844814", "4.0836675276", "10.0075971662",], [ "1.4288333242", "5.2994785878", "10.0075971662",], [ "-0.7268844816", "4.0836675277", "10.0075971662",], [ "-0.701948843", "6.5584794412", "10.0075971662",], [ "-3.1171352857", "7.1135540818", "12.5620280328",], [ "3.1171352853", "7.1135540817", "12.5620280328",], [ "-1e-10", "1.7145173932", "12.5620280328",],]
atomic_numbers = [ "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6", "6",]
spacegroup = "P -3 m 1"
spacegroup_number = 164
spacegroup_rotations = [ [ [ "1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "0", "-1", "0",], [ "1", "-1", "0",], [ "0", "0", "1",],], [ [ "-1", "1", "0",], [ "-1", "0", "0",], [ "0", "0", "1",],], [ [ "0", "1", "0",], [ "1", "0", "0",], [ "0", "0", "-1",],], [ [ "1", "-1", "0",], [ "0", "-1", "0",], [ "0", "0", "-1",],], [ [ "-1", "0", "0",], [ "-1", "1", "0",], [ "0", "0", "-1",],], [ [ "-1", "0", "0",], [ "0", "-1", "0",], [ "0", "0", "-1",],], [ [ "0", "1", "0",], [ "-1", "1", "0",], [ "0", "0", "-1",],], [ [ "1", "-1", "0",], [ "1", "0", "0",], [ "0", "0", "-1",],], [ [ "0", "-1", "0",], [ "-1", "0", "0",], [ "0", "0", "1",],], [ [ "-1", "1", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "1", "0", "0",], [ "1", "-1", "0",], [ "0", "0", "1",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GMKGALHALMKH', cell=[3x3], special_points={AGHKLM}, kpts=[15x3]), energies=[1x15x144 values], reference=-1.8326)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -14660.199874990003
stress = [ "0.17780948560191062", "0.17780948560191062", "0.1939222335910458", "-0.0", "-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",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "0.0", "0.0", "0.0",], [ "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 = -14660.199874990003
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "5153.8967478359355", "9558.608193518836", "10042.606536667392",]
center_of_mass = [ "1.8407803611900004", "4.251100148425001", "13.141665496220007",]
Fermi_level = -1.4964

[electronic_dos]
energy = [ "-23.1224", "-23.0559345", "-22.989469", "-22.9230035", "-22.856538", "-22.790072499999997", "-22.723606999999998", "-22.657141499999998", "-22.590676", "-22.5242105", "-22.457745", "-22.3912795", "-22.324814", "-22.2583485", "-22.191883", "-22.125417499999998", "-22.058951999999998", "-21.9924865", "-21.926021", "-21.8595555", "-21.79309", "-21.7266245", "-21.660159", "-21.5936935", "-21.527228", "-21.460762499999998", "-21.394296999999998", "-21.3278315", "-21.261366", "-21.1949005", "-21.128435", "-21.0619695", "-20.995504", "-20.929038499999997", "-20.862572999999998", "-20.796107499999998", "-20.729642", "-20.6631765", "-20.596711", "-20.5302455", "-20.46378", "-20.3973145", "-20.330849", "-20.2643835", "-20.197917999999998", "-20.131452499999998", "-20.064987", "-19.9985215", "-19.932056", "-19.8655905", "-19.799125", "-19.7326595", "-19.666193999999997", "-19.599728499999998", "-19.533262999999998", "-19.4667975", "-19.400332", "-19.3338665", "-19.267401", 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energy_unit = "eV"
Fermi_level = -1.4964
title = "C60 e-DOS [QUANTUMESPRESSO]"
