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O\n0.184098 0.332737 0.529845 O\n0.332737 0.148638 0.029845 O\n0.820212 0.000000 0.357978 O\n0.820212 0.820212 0.857978 O\n0.000000 0.179788 0.857978 O\n0.000000 0.820212 0.357978 O\n0.179788 0.179788 0.357978 O\n0.179788 0.000000 0.857978 O\n0.809445 0.000000 0.716500 O\n0.809445 0.809445 0.216500 O\n0.000000 0.190555 0.216500 O\n0.000000 0.809445 0.716500 O\n0.190555 0.190555 0.716500 O\n0.190555 0.000000 0.216500 O\n0.518738 0.000000 0.529319 O\n0.518738 0.518738 0.029319 O\n0.000000 0.481262 0.029319 O\n0.000000 0.518738 0.529319 O\n0.481262 0.481262 0.529319 O\n0.481262 0.000000 0.029319 O\n0.487320 0.149093 0.202106 O\n0.850907 0.338227 0.202106 O\n0.661773 0.512680 0.202106 O\n0.338227 0.487320 0.702106 O\n0.512680 0.850907 0.702106 O\n0.149093 0.661773 0.702106 O\n0.487320 0.338227 0.702106 O\n0.149093 0.487320 0.202106 O\n0.338227 0.850907 0.202106 O\n0.661773 0.149093 0.702106 O\n0.850907 0.512680 0.702106 O\n0.512680 0.661773 0.202106 O\n","nsites":96,"nelements":4,"elements":["Ba","Sc","B","O"],"chemical_system":"B-Ba-O-Sc","density":4.7095719796067375,"density_atomic":0.07164709699515295,"volume":1339.9007639694678,"volume_molar":8.40528229693299,"formula_full":"Ba18 Sc6 B18 O54","formula_reduced":"Ba3Sc(BO3)3","formula_anonymous":"AB3C3D9","energy":-775.0567650800001,"energy_per_atom":-8.073507969583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-737.95876508,"band_gap":3.4742,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1252142,"is_theoretical":false,"updated_at":"2021-11-28T01:35:13.763000Z","spacegroup":185},{"id":"mp-1226229","created_at":"2022-09-04T14:41:00.602645Z","structure_string":"Cr1 Ir1\n1.0\n1.342666 -2.325565 0.000000\n1.342666 2.325565 0.000000\n0.000000 0.000000 4.223046\nCr Ir\n1 1\ndirect\n0.666667 0.333333 0.000000 Cr\n0.333333 0.666667 0.500000 Ir\n","nsites":2,"nelements":2,"elements":["Cr","Ir"],"chemical_system":"Cr-Ir","density":15.376793145521496,"density_atomic":0.07583640090702311,"volume":26.37255956347452,"volume_molar":7.940963294636387,"formula_full":"Cr1 Ir1","formula_reduced":"CrIr","formula_anonymous":"AB","energy":-18.77682125,"energy_per_atom":-9.388410625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.77682125,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0047122,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.235000Z","spacegroup":187}]}