reciprocal_cell = [ [ "1.0468967271369516", "8.345870693949181e-18", "0.5624588422581391",], [ "-7.714790430364099e-17", "1.046896727136952", "0.5624588422581388",], [ "-8.738642883149515e-17", "3.884887164473647e-16", "1.1249176826419538",],]
cell = [ [ "6.00172409", "0.0", "0.0",], [ "0.0", "6.00172409", "0.0",], [ "-3.000862049999999", "-3.000862049999999", "5.585462300000001",],]
volume = "201.1922174790721"
chemical_formula = "B4Mo10P2"
chemical_symbols = [ "B", "B", "B", "B", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "P", "P",]
cell_scaled_unit = [ [ "0.11870597000000002", "0.38129403", "0.0",], [ "0.6187059700000002", "0.11870696999999995", "0.0",], [ "0.38129303", "0.8812940300000001", "0.0",], [ "0.88129303", "0.61870697", "0.0",], [ "0.5257490200000002", "0.6934665000000001", "0.7192155200000001",], [ "0.8065335000000001", "0.9742509800000002", "0.28078448000000006",], [ "0.0", "0.0", "0.0",], [ "0.5", "0.5", "0.0",], [ "0.19346650000000004", "0.025749020000000084", "0.7192155200000001",], [ "0.6934665000000001", "0.19346650000000004", "0.7192155200000001",], [ "0.025749020000000084", "0.5257490200000002", "0.7192155200000001",], [ "0.30653350000000007", "0.8065335000000001", "0.28078448000000006",], [ "0.9742509800000002", "0.47425098000000016", "0.28078448000000006",], [ "0.47425098000000016", "0.30653350000000007", "0.28078448000000006",], [ "0.75", "0.75", "0.5",], [ "0.25", "0.25", "0.5",],]
masses = [ "10.81", "10.81", "10.81", "10.81", "95.95", "95.95", "95.95", "95.95", "95.95", "95.95", "95.95", "95.95", "95.95", "95.95", "30.973761998", "30.973761998",]
positions = [ [ "0.7124404797758174", "2.2884215652241826", "0.0",], [ "3.713302524775818", "0.712446481499907", "0.0",], [ "2.2884155635000925", "5.2892836102241825", "0.0",], [ "5.289277608500092", "3.713308526499907", "0.0",], [ "0.9971339988888774", "2.00372803891897", "4.017151172534898",], [ "3.997996046081031", "5.004590086111125", "1.5683111274651047",], [ "0.0", "0.0", "0.0",], [ "3.000862045", "3.000862045", "0.0",], [ "-0.9971340060810303", "-2.003728046111123", "4.017151172534898",], [ "2.00372803891897", "-0.9971340060810303", "4.017151172534898",], [ "-2.003728046111123", "0.9971339988888774", "4.017151172534898",], [ "0.9971340010810313", "3.997996046081031", "1.5683111274651047",], [ "5.004590086111125", "2.003728041111125", "1.5683111274651047",], [ "2.003728041111125", "0.9971340010810313", "1.5683111274651047",], [ "3.0008620425000005", "3.0008620425000005", "2.7927311500000007",], [ "-2.4999995407171127e-09", "-2.4999995407171127e-09", "2.7927311500000007",],]
atomic_numbers = [ "5", "5", "5", "5", "42", "42", "42", "42", "42", "42", "42", "42", "42", "42", "15", "15",]
spacegroup = "I 4/m c m"
spacegroup_number = 140
spacegroup_rotations = [ [ [ "1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "-1", "0", "0",], [ "0", "-1", "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", "1", "0",], [ "0", "0", "-1",],], [ [ "1", "0", "0",], [ "0", "-1", "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", "-1", "0",], [ "0", "0", "-1",],], [ [ "1", "0", "0",], [ "0", "1", "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", "-1", "0",], [ "0", "0", "1",],], [ [ "-1", "0", "0",], [ "0", "1", "0",], [ "0", "0", "1",],], [ [ "0", "-1", "0",], [ "-1", "0", "0",], [ "0", "0", "1",],], [ [ "0", "1", "0",], [ "1", "0", "0",], [ "0", "0", "1",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GXYSGZS1NPY1ZXP', cell=[3x3], special_points={GNPSS1XYY1Z}, kpts=[25x3]), energies=[1x25x97 values], reference=19.9811)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -19396.246478589503
stress = [ "0.03158554012047634", "0.03158554012047634", "0.029611501247797514", "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",],]
total_energy = -19396.246478589503
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "3697.5082701419456", "9412.363231512643", "9808.308016809595",]
center_of_mass = [ "1.5613676861872519", "1.5613679299344019", "2.1759466119917708",]
Fermi_level = 19.9733

[electronic_dos]
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energy_unit = "eV"
Fermi_level = 19.9733
title = "B4Mo10P2 e-DOS [QUANTUMESPRESSO]"
