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C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n","nsites":252,"nelements":7,"elements":["U","P","H","C","Br","N","O"],"chemical_system":"Br-C-H-N-O-P-U","density":1.7878132037083094,"density_atomic":0.08605122660809972,"volume":2928.4881800427474,"volume_molar":6.99832064849748,"formula_full":"U4 P8 H144 C48 Br8 N24 O16","formula_reduced":"UP2H36C12Br2(N3O2)2","formula_anonymous":"AB2C2D4E6F12G36","energy":-1442.67608779,"energy_per_atom":-5.724905110277779,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1418.74808779,"band_gap":1.5625,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004275,"is_theoretical":false,"updated_at":"2021-11-28T01:35:46.591000Z","spacegroup":92},{"id":"mp-777292","created_at":"2022-09-04T14:42:21.709212Z","structure_string":"Ba12 Y8 Br48\n1.0\n13.406707 0.000000 0.000000\n0.000000 12.875328 0.000000\n0.000000 11.704253 16.963138\nBa Y Br\n12 8 48\ndirect\n0.204715 0.434216 0.529077 Ba\n0.130086 0.716970 0.152827 Ba\n0.339736 0.972799 0.900598 Ba\n0.630086 0.283030 0.347173 Ba\n0.839736 0.027201 0.599402 Ba\n0.704715 0.565784 0.970923 Ba\n0.295285 0.434216 0.029077 Ba\n0.160264 0.972799 0.400598 Ba\n0.369914 0.716970 0.652827 Ba\n0.660264 0.027201 0.099402 Ba\n0.869914 0.283030 0.847173 Ba\n0.795285 0.565784 0.470923 Ba\n0.479794 0.628236 0.132140 Y\n0.979794 0.371764 0.367860 Y\n0.525880 0.116301 0.639495 Y\n0.025880 0.883699 0.860505 Y\n0.974120 0.116301 0.139495 Y\n0.474120 0.883699 0.360505 Y\n0.020206 0.628236 0.632140 Y\n0.520206 0.371764 0.867860 Y\n0.629197 0.807210 0.068229 Br\n0.634992 0.344319 0.542096 Br\n0.800481 0.515590 0.333634 Br\n0.921608 0.109768 0.786792 Br\n0.122516 0.546117 0.350798 Br\n0.352792 0.827824 0.096268 Br\n0.107368 0.942134 0.967123 Br\n0.476498 0.158388 0.752017 Br\n0.191248 0.020800 0.767915 Br\n0.359411 0.238350 0.543023 Br\n0.988927 0.482879 0.209184 Br\n0.455568 0.685691 0.974195 Br\n0.488927 0.517121 0.290816 Br\n0.955568 0.314309 0.525805 Br\n0.859411 0.761650 0.956977 Br\n0.691248 0.979200 0.732085 Br\n0.607368 0.057866 0.532877 Br\n0.852792 0.172176 0.403732 Br\n0.976498 0.841612 0.747983 Br\n0.622516 0.453883 0.149202 Br\n0.300481 0.484410 0.166366 Br\n0.129197 0.192790 0.431771 Br\n0.421608 0.890232 0.713208 Br\n0.134992 0.655681 0.957904 Br\n0.865008 0.344319 0.042096 Br\n0.578392 0.109768 0.286792 Br\n0.870803 0.807210 0.568229 Br\n0.699519 0.515590 0.833634 Br\n0.377484 0.546117 0.850798 Br\n0.023502 0.158388 0.252017 Br\n0.147208 0.827824 0.596268 Br\n0.392632 0.942134 0.467123 Br\n0.308752 0.020800 0.267915 Br\n0.140589 0.238350 0.043023 Br\n0.044432 0.685691 0.474195 Br\n0.511073 0.482879 0.709184 Br\n0.544432 0.314309 0.025805 Br\n0.011073 0.517121 0.790816 Br\n0.640589 0.761650 0.456977 Br\n0.808752 0.979200 0.232085 Br\n0.523502 0.841612 0.247983 Br\n0.892632 0.057866 0.032877 Br\n0.647208 0.172176 0.903732 Br\n0.877484 0.453883 0.649202 Br\n0.078392 0.890232 0.213208 Br\n0.199519 0.484410 0.666366 Br\n0.365008 0.655681 0.457904 Br\n0.370803 0.192790 0.931771 Br\n","nsites":68,"nelements":3,"elements":["Ba","Y","Br"],"chemical_system":"Ba-Br-Y","density":3.5129594985103934,"density_atomic":0.023223212592554974,"volume":2928.1047886458146,"volume_molar":25.931557643022273,"formula_full":"Ba12 Y8 Br48","formula_reduced":"Ba3Y2Br12","formula_anonymous":"A2B3C12","energy":-315.7976388999999,"energy_per_atom":-4.644082924999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-290.1656389,"band_gap":4.0607,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0053717,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.697000Z","spacegroup":14}]}