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N\n0.687170 0.946969 0.474411 N\n0.687170 0.553031 0.974411 N\n0.695092 0.058170 0.865489 N\n0.695092 0.441830 0.365489 N\n0.304908 0.941830 0.134511 N\n0.304908 0.558170 0.634511 N\n0.402334 0.413959 0.681709 O\n0.402334 0.086041 0.181709 O\n0.597666 0.586041 0.318291 O\n0.597666 0.913959 0.818291 O\n0.782394 0.428033 0.786409 O\n0.782394 0.071967 0.286409 O\n0.217606 0.571967 0.213591 O\n0.217606 0.928033 0.713591 O\n0.627539 0.324237 0.810495 O\n0.627539 0.175763 0.310495 O\n0.372461 0.675763 0.189505 O\n0.372461 0.824237 0.689505 O\n0.584345 0.422514 0.917247 O\n0.584345 0.077486 0.417247 O\n0.415655 0.577486 0.082753 O\n0.415655 0.922514 0.582753 O\n0.439772 0.243836 0.452260 O\n0.439772 0.256164 0.952260 O\n0.560228 0.756164 0.547740 O\n0.560228 0.743836 0.047740 O\n0.419551 0.377373 0.442791 O\n0.419551 0.122627 0.942791 O\n0.580449 0.622627 0.557209 O\n0.580449 0.877373 0.057209 O\n","nsites":140,"nelements":5,"elements":["H","C","S","N","O"],"chemical_system":"C-H-N-O-S","density":1.5837245153730846,"density_atomic":0.09475472690055076,"volume":1477.4988497084282,"volume_molar":6.355504318344458,"formula_full":"H48 C24 S4 N40 O24","formula_reduced":"H12C6S(N5O3)2","formula_anonymous":"AB6C6D10E12","energy":-953.93988133,"energy_per_atom":-6.813856295214286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-923.01188133,"band_gap":3.3772,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1974059,"is_theoretical":false,"updated_at":"2021-11-28T01:37:21.217000Z","spacegroup":14}]}