reciprocal_cell = [ [ "1.6114863572710951", "0.0", "0.0",], [ "0.0", "1.6114863572710951", "0.0",], [ "0.0", "0.0", "1.6114863572710951",],]
cell = [ [ "3.899", "0.0", "0.0",], [ "0.0", "3.899", "0.0",], [ "0.0", "0.0", "3.899",],]
volume = "59.273381699000005"
chemical_formula = "O3SrTi"
chemical_symbols = [ "Sr", "Ti", "O", "O", "O",]
cell_scaled_unit = [ [ "0.4999999999999999", "0.4999999999999999", "0.4999999999999999",], [ "0.0", "0.0", "0.0",], [ "0.4999999999999999", "0.0", "0.0",], [ "0.0", "0.4999999999999999", "0.0",], [ "0.0", "0.0", "0.49999999999999994",],]
masses = [ "87.62", "47.867", "15.999", "15.999", "15.999",]
positions = [ [ "1.9494999999999998", "1.9494999999999998", "1.9494999999999998",], [ "0.0", "0.0", "0.0",], [ "1.9494999999999998", "0.0", "0.0",], [ "0.0", "1.9494999999999998", "0.0",], [ "0.0", "0.0", "1.9495",],]
atomic_numbers = [ "38", "22", "8", "8", "8",]
spacegroup = "P m -3 m"
spacegroup_number = 221
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",],], [ [ "0", "1", "0",], [ "1", "0", "0",], [ "0", "0", "-1",],], [ [ "0", "-1", "0",], [ "-1", "0", "0",], [ "0", "0", "-1",],], [ [ "0", "1", "0",], [ "-1", "0", "0",], [ "0", "0", "1",],], [ [ "0", "-1", "0",], [ "1", "0", "0",], [ "0", "0", "1",],], [ [ "1", "0", "0",], [ "0", "0", "1",], [ "0", "-1", "0",],], [ [ "-1", "0", "0",], [ "0", "0", "1",], [ "0", "1", "0",],], [ [ "-1", "0", "0",], [ "0", "0", "-1",], [ "0", "-1", "0",],], [ [ "1", "0", "0",], [ "0", "0", "-1",], [ "0", "1", "0",],], [ [ "0", "0", "1",], [ "0", "1", "0",], [ "-1", "0", "0",],], [ [ "0", "0", "1",], [ "0", "-1", "0",], [ "1", "0", "0",],], [ [ "0", "0", "-1",], [ "0", "1", "0",], [ "1", "0", "0",],], [ [ "0", "0", "-1",], [ "0", "-1", "0",], [ "-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",],], [ [ "0", "-1", "0",], [ "-1", "0", "0",], [ "0", "0", "1",],], [ [ "0", "1", "0",], [ "1", "0", "0",], [ "0", "0", "1",],], [ [ "0", "-1", "0",], [ "1", "0", "0",], [ "0", "0", "-1",],], [ [ "0", "1", "0",], [ "-1", "0", "0",], [ "0", "0", "-1",],], [ [ "-1", "0", "0",], [ "0", "0", "-1",], [ "0", "1", "0",],], [ [ "1", "0", "0",], [ "0", "0", "-1",], [ "0", "-1", "0",],], [ [ "1", "0", "0",], [ "0", "0", "1",], [ "0", "1", "0",],], [ [ "-1", "0", "0",], [ "0", "0", "1",], [ "0", "-1", "0",],], [ [ "0", "0", "-1",], [ "0", "-1", "0",], [ "1", "0", "0",],], [ [ "0", "0", "-1",], [ "0", "1", "0",], [ "-1", "0", "0",],], [ [ "0", "0", "1",], [ "0", "-1", "0",], [ "-1", "0", "0",],], [ [ "0", "0", "1",], [ "0", "1", "0",], [ "1", "0", "0",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GXMGRXMR', cell=[3x3], special_points={GMRX}, kpts=[30x3]), energies=[1x30x24 values], reference=11.9042)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -4287.298210675616
stress = [ "-0.03573561254117786", "-0.03573561254117786", "-0.03573561254117786", "-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",],]
total_energy = -4287.298210675616
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "121.61000689950001", "453.4344898712824", "453.4344898712824",]
center_of_mass = [ "1.1009419922173052", "1.1009419922173052", "1.1009419922173052",]
Fermi_level = 11.8774

[electronic_dos]
energy = [ "-58.7232", "-58.5610845", "-58.398969", "-58.236853499999995", "-58.074737999999996", "-57.9126225", "-57.750507", "-57.5883915", "-57.426276", "-57.264160499999996", "-57.102045", "-56.9399295", "-56.777814", "-56.6156985", "-56.453583", "-56.291467499999996", "-56.129352", "-55.9672365", "-55.805121", "-55.6430055", "-55.48089", "-55.318774499999996", "-55.156659", "-54.9945435", "-54.832428", "-54.6703125", "-54.508196999999996", "-54.3460815", "-54.183966", "-54.0218505", "-53.859735", "-53.6976195", "-53.535503999999996", "-53.3733885", "-53.211273", "-53.0491575", "-52.887042", "-52.724926499999995", "-52.562810999999996", "-52.4006955", "-52.23858", "-52.0764645", "-51.914349", "-51.7522335", "-51.590118", "-51.4280025", "-51.265887", "-51.1037715", "-50.941655999999995", "-50.779540499999996", "-50.617425", "-50.4553095", "-50.293194", "-50.1310785", "-49.968963", "-49.806847499999996", "-49.644732", "-49.4826165", "-49.320501", "-49.1583855", "-48.996269999999996", 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dos = [ "2.5063286606592994e-10", "0.0002134047422602299", "0.9484263455120865", "22.000445302192002", "2.663681303938186", "0.0016832568840675563", "5.551752799360121e-09", "9.55686611485663e-17", "8.586189617347513e-27", "4.026047007715968e-39", "9.852451086268003e-54", "1.2583179786137182e-70", "8.387078133893013e-90", "2.9174175029185935e-111", "5.2959937936116996e-135", "5.017075967383545e-161", "2.4802846307497117e-189", "6.398722783427417e-220", "8.614285953209054e-253", "6.051635785004401e-288", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "0.0", "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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"3.6129676965382706e-37", "2.1980137978093197e-51", "7.597708305740796e-40", "1.7526528118293494e-27", "2.1083014283625528e-17", "1.3224919680331752e-09", "0.00043259043669768437", "0.7378775828519306", "6.563194120975628", "0.30441756933635145", "7.362879777353692e-05", "9.286439541868544e-11",]
energy_unit = "eV"
Fermi_level = 11.8774
title = "O3SrTi e-DOS [QUANTUMESPRESSO]"
