reciprocal_cell = [ [ "1.7746804954723399", "0.0", "0.0",], [ "0.0", "1.3212543254399671", "0.0",], [ "0.0", "0.0", "0.7485293502294486",],]
cell = [ [ "3.54046", "0.0", "0.0",], [ "0.0", "4.75547", "0.0",], [ "0.0", "0.0", "8.39404",],]
volume = "141.3266852102354"
chemical_formula = "Br2Cr2S2"
chemical_symbols = [ "Cr", "Cr", "S", "S", "Br", "Br",]
cell_scaled_unit = [ [ "0.0", "0.5", "0.12126000000000002",], [ "0.5", "0.0", "0.8787400000000002",], [ "0.0", "0.0", "0.0705",], [ "0.5", "0.5", "0.9295",], [ "0.0", "0.0", "0.66596",], [ "0.5", "0.5", "0.33404",],]
masses = [ "51.9961", "51.9961", "32.06", "32.06", "79.904", "79.904",]
positions = [ [ "0.0", "2.377735", "1.0178612904000002",], [ "1.77023", "0.0", "7.376178709600001",], [ "0.0", "0.0", "0.59177982",], [ "1.77023", "2.377735", "7.80226018",], [ "0.0", "0.0", "5.5900948784",], [ "1.77023", "2.377735", "2.8039451216",],]
atomic_numbers = [ "24", "24", "16", "16", "35", "35",]
spacegroup = "P m m n"
spacegroup_number = 59
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=[38x3]), energies=[1x38x32 values], reference=6.0162)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -6707.625804447475
stress = [ "0.03675660380927965", "0.03397366807761011", "0.02044461561764619", "-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",],]
total_energy = -6707.625804447475
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "604.3034095411533", "2412.1747694267196", "2813.5009376532944",]
center_of_mass = [ "0.885115", "1.1888675", "4.19702",]
Fermi_level = 6.0354

[electronic_dos]
energy = [ "-72.5157", "-72.3280655", "-72.14043099999999", "-71.95279649999999", "-71.76516199999999", "-71.5775275", "-71.389893", "-71.2022585", "-71.014624", "-70.8269895", "-70.639355", "-70.4517205", "-70.26408599999999", "-70.07645149999999", "-69.88881699999999", "-69.7011825", "-69.513548", "-69.3259135", "-69.138279", "-68.9506445", "-68.76301", "-68.57537549999999", "-68.38774099999999", "-68.20010649999999", "-68.012472", "-67.8248375", "-67.637203", "-67.4495685", "-67.261934", "-67.0742995", "-66.886665", "-66.69903049999999", "-66.51139599999999", "-66.32376149999999", "-66.136127", "-65.9484925", "-65.760858", "-65.5732235", "-65.385589", "-65.1979545", "-65.01032", "-64.82268549999999", "-64.63505099999999", "-64.4474165", "-64.259782", "-64.0721475", "-63.884513", "-63.6968785", "-63.509243999999995", "-63.321609499999994", "-63.13397499999999", "-62.9463405", "-62.758706", "-62.571071499999995", "-62.383437", "-62.1958025", "-62.008168", "-61.820533499999996", 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dos = [ "5.601740428110651e-10", "0.002434281848723698", "9.258325341363856", "30.818079325058417", "0.08978176081052319", "2.2891695754513975e-07", "5.108260074057141e-16", "9.976337455769283e-28", "1.7051802087578728e-42", "2.5507529790996237e-60", "3.339361650194755e-81", "3.826074580860837e-105", "3.8365100887909004e-132", "3.3667450823466663e-162", "2.5856704194570514e-195", "1.7378938095116895e-231", "1.022253401604639e-270", "5.2623205978e-313", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "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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"5.6354952051465765e-278", "1.0326e-320", "0.0", "0.0", "0.0", "0.0", "0.0", "2.1556232981984977e-304", "8.7157846582784e-263", "3.0925866048664785e-224", "9.631231993576269e-189", "2.632964749805805e-156", "6.319281007343077e-127", "1.331714251281332e-100", "2.4647106746376358e-77", "4.0079884544391826e-57", "5.733464682910832e-40", "7.24125243281059e-26", "8.167536213630601e-15", "8.531206986571002e-07", "0.09138395852783074", "12.06311945065324", "2.3213044920569947", "2.5939111035062634", "3.2148762766359456", "12.516552522356731", "4.715887484859908", "20.032455383328703", "11.559457513751566", "18.477551353349213", "4.601210834974564", "11.877273425318489", "8.054746748004739", "17.76502517753709", "20.531352897941325", "12.234770484652252", "17.14860011626663", "3.549710976721479", "17.43443042891329", "13.811303967567257", "22.954018978672323", "8.470143871660769", "5.464844204880249", "3.393546351512285", "0.47049379143560965", "0.04760493016701404", "4.240654351110232", "0.615849796858468", "0.9328578052165303", "5.087644401385108", "12.89676557118618", "17.522162065524547", "27.26083643100241", "43.66984563868547", "14.409074449932596", "1.6521650785392903", "4.4908794528205815", "10.036584567825228", "0.30612960459885885", "1.4445867107783985e-05", "0.12100700525643139", "8.518255742526764", "12.718272853902466", "6.554421061867419", "0.9157724147836552", "0.00021709604927761227", "4.8909686786226515e-11",]
energy_unit = "eV"
Fermi_level = 6.0354
title = "Br2Cr2S2 e-DOS [QUANTUMESPRESSO]"
