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volume = "1307.146739790201"
chemical_formula = "C48H40Cl10O2P2U2"
chemical_symbols = [ "U", "U", "P", "P", "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", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H",]
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atomic_numbers = [ "92", "92", "15", "15", "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", "17", "17", "17", "17", "17", "17", "17", "17", "17", "17", "8", "8", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1", "1",]
spacegroup = "P 4/n"
spacegroup_number = 85
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",],],]
electronic_band_structure = "BandStructure(path=BandPath(path='GXMGZRAZXRMA', cell=[3x3], special_points={AGMRXZ}, kpts=[14x3]), energies=[1x14x211 values], reference=1.3452)"

[ground_state]
kinetic_energy = 0.0
potential_energy = -46856.92470908916
stress = [ "-0.1563484695042386", "-0.1563484695042386", "-0.1250695940272389", "-0.0", "-0.0", "0.0",]
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total_energy = -46856.92470908916
angular_momentum = [ "0.0", "0.0", "0.0",]
moments_of_inertia = [ "17571.81696490015", "30846.300403803925", "39760.80269973104",]
center_of_mass = [ "6.595249999999995", "6.595249999999995", "3.7563999999999966",]
Fermi_level = 1.3445

[electronic_dos]
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"0.009234861444078528", "0.0030628612991698318", "0.2553560781971846", "1.733415284156935", "5.050408662046863", "6.339695555050003", "30.127358246447248", "38.49699796199748", "12.276812830274295", "0.8371058068671853", "0.00439015283223427", "1.2039688810186465e-06", "1.5652694535689212e-11",]
energy_unit = "eV"
Fermi_level = 1.3445
title = "C48H40Cl10O2P2U2 e-DOS [QUANTUMESPRESSO]"
