{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=10264","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=10262","results":[{"id":"mp-1521877","created_at":"2022-09-04T14:47:01.368378Z","structure_string":"Sr1 Nd1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.003440 -4.003440\n4.003440 -0.000000 -4.003440\n4.003440 -4.003440 0.000000\nSr Nd Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n0.000000 -0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753437 0.246563 0.246563 O\n0.246563 0.753437 0.753437 O\n0.753437 0.246563 0.753437 O\n0.246563 0.753437 0.246563 O\n0.753437 0.753437 0.246563 O\n0.246563 0.246563 0.753437 O\n","nsites":10,"nelements":5,"elements":["Sr","Nd","Cr","Sn","O"],"chemical_system":"Cr-Nd-O-Sn-Sr","density":6.451199629663963,"density_atomic":0.0779237836912215,"volume":128.33052408781518,"volume_molar":7.728244798613936,"formula_full":"Sr1 Nd1 Cr1 Sn1 O6","formula_reduced":"SrNdCrSnO6","formula_anonymous":"ABCDE6","energy":-77.24503618,"energy_per_atom":-7.724503618,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.12403618,"band_gap":2.0901,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.0000006,"is_theoretical":true,"updated_at":"2021-11-28T01:37:52.689000Z","spacegroup":216},{"id":"mp-768198","created_at":"2022-09-04T14:47:01.370739Z","structure_string":"Li2 Ce2 P2 C2 O14\n1.0\n7.000202 0.000000 0.000000\n0.000000 5.226608 0.000000\n0.000000 0.548165 9.123653\nLi Ce P C O\n2 2 2 2 14\ndirect\n0.505406 0.759725 0.802751 Li\n0.005406 0.240275 0.197249 Li\n0.238674 0.219934 0.657497 Ce\n0.738674 0.780066 0.342503 Ce\n0.740613 0.277596 0.580215 P\n0.240613 0.722404 0.419785 P\n0.265025 0.273797 0.950681 C\n0.765025 0.726203 0.049319 C\n0.717457 0.694834 0.921562 O\n0.270800 0.046624 0.891835 O\n0.303698 0.465221 0.851513 O\n0.921922 0.211717 0.670485 O\n0.564361 0.144061 0.651752 O\n0.264624 0.806595 0.580686 O\n0.709573 0.573449 0.566811 O\n0.209573 0.426551 0.433189 O\n0.764624 0.193405 0.419314 O\n0.064361 0.855939 0.348248 O\n0.421922 0.788283 0.329515 O\n0.803698 0.534779 0.148487 O\n0.770800 0.953376 0.108165 O\n0.217457 0.305166 0.078438 O\n","nsites":22,"nelements":5,"elements":["Li","Ce","P","C","O"],"chemical_system":"C-Ce-Li-O-P","density":3.0049714988919214,"density_atomic":0.0659057672414139,"volume":333.80993683623524,"volume_molar":9.137501939611445,"formula_full":"Li2 Ce2 P2 C2 O14","formula_reduced":"LiCePCO7","formula_anonymous":"ABCDE7","energy":-174.43893304,"energy_per_atom":-7.929042410909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-164.82093304,"band_gap":1.6015,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001409,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.216000Z","spacegroup":4},{"id":"mp-1181563","created_at":"2022-09-04T14:47:01.371397Z","structure_string":"Eu2 Mn5 Al12\n1.0\n4.549675 2.626756 4.369437\n-4.549675 2.626756 4.369437\n0.000000 -5.253513 4.369437\nEu Mn Al\n2 5 12\ndirect\n0.657134 0.657134 0.657134 Eu\n0.342866 0.342866 0.342866 Eu\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.902421 0.902421 0.902421 Mn\n0.097579 0.097579 0.097579 Mn\n0.282424 0.717576 0.000000 Al\n0.717576 0.000000 0.282424 Al\n0.000000 0.282424 0.717576 Al\n0.282424 0.000000 0.717576 Al\n0.000000 0.717576 0.282424 Al\n0.717576 0.282424 0.000000 Al\n0.335815 0.335815 0.879037 Al\n0.335815 0.879037 0.335815 Al\n0.879037 0.335815 0.335815 Al\n0.664185 0.664185 0.120963 Al\n0.664185 0.120963 0.664185 Al\n0.120963 0.664185 0.664185 Al\n","nsites":19,"nelements":3,"elements":["Eu","Mn","Al"],"chemical_system":"Al-Eu-Mn","density":4.782662064369798,"density_atomic":0.06064244543100794,"volume":313.31190332052216,"volume_molar":9.930570439893136,"formula_full":"Eu2 Mn5 Al12","formula_reduced":"Eu2Mn5Al12","formula_anonymous":"A2B5C12","energy":-116.24092556,"energy_per_atom":-6.117943450526315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-116.24092556,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.599397,"is_theoretical":false,"updated_at":"2021-11-28T01:37:48.396000Z","spacegroup":166},{"id":"mp-20092","created_at":"2022-09-04T14:47:01.373854Z","structure_string":"Eu1 Ta2 O6\n1.0\n3.967042 0.000000 0.000000\n0.000000 3.967042 0.000000\n0.000000 0.000000 8.016523\nEu Ta O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.259840 Ta\n0.500000 0.500000 0.740160 Ta\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.769771 O\n0.500000 0.000000 0.230229 O\n0.500000 0.000000 0.769771 O\n0.000000 0.500000 0.230229 O\n","nsites":9,"nelements":3,"elements":["Eu","Ta","O"],"chemical_system":"Eu-O-Ta","density":8.027066713737453,"density_atomic":0.07133831868004513,"volume":126.15940726561439,"volume_molar":8.441663430574406,"formula_full":"Eu1 Ta2 O6","formula_reduced":"EuTa2O6","formula_anonymous":"AB2C6","energy":-94.82284987,"energy_per_atom":-10.535872207777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.70084987,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9286572,"is_theoretical":false,"updated_at":"2021-11-28T01:37:52.139000Z","spacegroup":123},{"id":"mp-1110927","created_at":"2022-09-04T14:47:01.378467Z","structure_string":"K3 Ce1 Br6\n1.0\n0.000000 6.026106 6.026106\n6.026106 0.000000 6.026106\n6.026106 6.026106 0.000000\nK Ce Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.759849 0.240151 0.240151 Br\n0.240151 0.240151 0.759849 Br\n0.240151 0.759849 0.759849 Br\n0.240151 0.759849 0.240151 Br\n0.759849 0.240151 0.759849 Br\n0.759849 0.759849 0.240151 Br\n","nsites":10,"nelements":3,"elements":["K","Ce","Br"],"chemical_system":"Br-Ce-K","density":2.7956254770180387,"density_atomic":0.022848605760480145,"volume":437.66346642018726,"volume_molar":26.356710002919012,"formula_full":"K3 Ce1 Br6","formula_reduced":"K3CeBr6","formula_anonymous":"AB3C6","energy":-39.688961,"energy_per_atom":-3.9688961,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.484961,"band_gap":0.3147999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9996737,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.921000Z","spacegroup":225},{"id":"mp-1194542","created_at":"2022-09-04T14:47:01.379531Z","structure_string":"Ce4 Al32 Co8\n1.0\n0.000000 0.000000 4.006932\n12.487360 0.000000 0.000000\n0.000000 14.293358 0.000000\nCe Al Co\n4 32 8\ndirect\n0.000000 0.840522 0.181390 Ce\n0.000000 0.159478 0.818610 Ce\n0.000000 0.340522 0.318610 Ce\n0.000000 0.659478 0.681390 Ce\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.659668 0.120798 Al\n0.500000 0.340332 0.879202 Al\n0.500000 0.159668 0.379202 Al\n0.500000 0.840332 0.620798 Al\n0.500000 0.952657 0.320844 Al\n0.500000 0.047343 0.679156 Al\n0.500000 0.452657 0.179156 Al\n0.500000 0.547343 0.820844 Al\n0.500000 0.736256 0.327496 Al\n0.500000 0.263744 0.672504 Al\n0.500000 0.236256 0.172504 Al\n0.500000 0.763744 0.827496 Al\n0.500000 0.831626 0.008764 Al\n0.500000 0.168374 0.991236 Al\n0.500000 0.331626 0.491236 Al\n0.500000 0.668374 0.508764 Al\n0.500000 0.525153 0.368386 Al\n0.500000 0.474847 0.631614 Al\n0.500000 0.025153 0.131614 Al\n0.500000 0.974847 0.868386 Al\n0.000000 0.840317 0.455313 Al\n0.000000 0.159683 0.544687 Al\n0.000000 0.340317 0.044687 Al\n0.000000 0.659683 0.955313 Al\n0.000000 0.596085 0.247063 Al\n0.000000 0.403915 0.752937 Al\n0.000000 0.096085 0.252937 Al\n0.000000 0.903915 0.747063 Al\n0.000000 0.651816 0.403825 Co\n0.000000 0.348184 0.596175 Co\n0.000000 0.151816 0.096175 Co\n0.000000 0.848184 0.903825 Co\n0.000000 0.535274 0.094462 Co\n0.000000 0.464726 0.905538 Co\n0.000000 0.035274 0.405538 Co\n0.000000 0.964726 0.594462 Co\n","nsites":44,"nelements":3,"elements":["Ce","Al","Co"],"chemical_system":"Al-Ce-Co","density":4.4006727462131,"density_atomic":0.06152275861588785,"volume":715.1824948993312,"volume_molar":9.788476484935806,"formula_full":"Ce4 Al32 Co8","formula_reduced":"Ce(Al4Co)2","formula_anonymous":"AB2C8","energy":-221.28936096,"energy_per_atom":-5.029303658181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-221.28936096,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.692577,"is_theoretical":false,"updated_at":"2021-11-28T01:37:48.954000Z","spacegroup":55},{"id":"mp-1045356","created_at":"2022-09-04T14:47:01.380507Z","structure_string":"Y2 Mn4 S8\n1.0\n-3.730183 3.730183 5.542250\n3.730183 -3.730183 5.542250\n3.730183 3.730183 -5.542250\nY Mn S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.875000 0.125000 0.750000 Mn\n0.669658 0.894143 0.775515 S\n0.105857 0.881372 0.775515 S\n0.105857 0.330342 0.224485 S\n0.080342 0.355857 0.724485 S\n0.631372 0.355857 0.275515 S\n0.644143 0.368628 0.724485 S\n0.118628 0.894143 0.224485 S\n0.644143 0.919658 0.275515 S\n","nsites":14,"nelements":3,"elements":["Y","Mn","S"],"chemical_system":"Mn-S-Y","density":3.5210821940142343,"density_atomic":0.04538597350862035,"volume":308.4653455178376,"volume_molar":13.268726644931808,"formula_full":"Y2 Mn4 S8","formula_reduced":"Y(MnS2)2","formula_anonymous":"AB2C4","energy":-99.80536079,"energy_per_atom":-7.1289543421428565,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-95.78136079,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0003778,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.981000Z","spacegroup":141},{"id":"mp-22708","created_at":"2022-09-04T14:47:01.382493Z","structure_string":"Th6 Co6 Sb8\n1.0\n-4.802698 4.802698 4.802698\n4.802698 -4.802698 4.802698\n4.802698 4.802698 -4.802698\nTh Co Sb\n6 6 8\ndirect\n0.375000 0.250000 0.625000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.875000 0.125000 0.750000 Th\n0.125000 0.750000 0.875000 Th\n0.125000 0.875000 0.250000 Co\n0.625000 0.750000 0.375000 Co\n0.875000 0.250000 0.125000 Co\n0.250000 0.125000 0.875000 Co\n0.750000 0.375000 0.625000 Co\n0.375000 0.625000 0.750000 Co\n0.000000 0.340746 0.500000 Sb\n0.840746 0.500000 0.000000 Sb\n0.500000 0.000000 0.840746 Sb\n0.659254 0.659254 0.659254 Sb\n0.159254 0.159254 0.159254 Sb\n0.340746 0.500000 0.000000 Sb\n0.500000 0.000000 0.340746 Sb\n0.000000 0.840746 0.500000 Sb\n","nsites":20,"nelements":3,"elements":["Th","Co","Sb"],"chemical_system":"Co-Sb-Th","density":10.192657007628732,"density_atomic":0.04513507504393195,"volume":443.11436240070765,"volume_molar":13.342485315773565,"formula_full":"Th6 Co6 Sb8","formula_reduced":"Th3Co3Sb4","formula_anonymous":"A3B3C4","energy":-136.17190108,"energy_per_atom":-6.8085950539999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-134.63590108,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.4585131,"is_theoretical":true,"updated_at":"2021-11-28T01:37:52.151000Z","spacegroup":220},{"id":"mp-25922","created_at":"2022-09-04T14:47:01.385508Z","structure_string":"Mo8 P4 O32\n1.0\n5.372622 0.000000 0.000000\n0.000000 6.665917 0.000000\n0.000000 0.055527 17.623862\nMo P O\n8 4 32\ndirect\n0.226919 0.662831 0.956587 Mo\n0.229974 0.836684 0.456789 Mo\n0.227165 0.003711 0.127383 Mo\n0.230164 0.495624 0.628444 Mo\n0.730164 0.504376 0.371556 Mo\n0.726919 0.337169 0.043413 Mo\n0.729974 0.163316 0.543211 Mo\n0.727165 0.996289 0.872617 Mo\n0.232601 0.195735 0.312410 P\n0.216226 0.303708 0.813589 P\n0.716226 0.696292 0.186411 P\n0.732601 0.804265 0.687590 P\n0.455828 0.486708 0.003902 O\n0.501811 0.817050 0.911994 O\n0.226774 0.840880 0.039898 O\n0.462222 0.797912 0.174891 O\n0.734127 0.995486 0.637906 O\n0.485858 0.995397 0.499615 O\n0.721623 0.865737 0.771702 O\n0.993100 0.847122 0.904027 O\n0.234127 0.004514 0.362094 O\n0.985858 0.004603 0.500385 O\n0.221623 0.134263 0.228298 O\n0.493100 0.152878 0.095973 O\n0.433319 0.165169 0.834364 O\n0.001811 0.182950 0.088006 O\n0.726774 0.159120 0.960102 O\n0.962222 0.202088 0.825109 O\n0.000186 0.320369 0.329974 O\n0.500186 0.679631 0.670026 O\n0.470756 0.328339 0.591037 O\n0.727531 0.340228 0.459176 O\n0.978320 0.336141 0.593419 O\n0.239323 0.360722 0.729067 O\n0.473445 0.314511 0.325205 O\n0.728095 0.503374 0.138039 O\n0.228095 0.496626 0.861961 O\n0.955828 0.513292 0.996098 O\n0.739323 0.639278 0.270933 O\n0.478320 0.663859 0.406581 O\n0.227531 0.659772 0.540824 O\n0.970756 0.671661 0.408963 O\n0.973445 0.685489 0.674795 O\n0.933319 0.834831 0.165636 O\n","nsites":44,"nelements":3,"elements":["Mo","P","O"],"chemical_system":"Mo-O-P","density":3.6921727560366717,"density_atomic":0.0697116568931198,"volume":631.1713415083466,"volume_molar":8.638642414184758,"formula_full":"Mo8 P4 O32","formula_reduced":"Mo2PO8","formula_anonymous":"AB2C8","energy":-362.86293309,"energy_per_atom":-8.246884842954545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-315.26293309,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9997178,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.959000Z","spacegroup":4},{"id":"mp-1046244","created_at":"2022-09-04T14:47:01.385617Z","structure_string":"Sr2 Bi2 P4 O16\n1.0\n5.517599 0.000000 0.000000\n-0.968945 7.159626 0.000000\n-1.320460 -3.044773 9.162661\nSr Bi P O\n2 2 4 16\ndirect\n0.238548 0.803507 0.061462 Sr\n0.761452 0.196493 0.938538 Sr\n0.677787 0.798542 0.558377 Bi\n0.322213 0.201458 0.441623 Bi\n0.361437 0.394129 0.201130 P\n0.638563 0.605871 0.798870 P\n0.810634 0.018424 0.284896 P\n0.189366 0.981576 0.715104 P\n0.847909 0.549838 0.891719 O\n0.590280 0.439530 0.133848 O\n0.697964 0.825474 0.804388 O\n0.970674 0.092795 0.688087 O\n0.409720 0.560470 0.866152 O\n0.085229 0.760954 0.620999 O\n0.914771 0.239046 0.379001 O\n0.271232 0.013838 0.878692 O\n0.302036 0.174526 0.195612 O\n0.728768 0.986162 0.121308 O\n0.152091 0.450162 0.108281 O\n0.399120 0.509991 0.365770 O\n0.600880 0.490009 0.634230 O\n0.580107 0.944181 0.347404 O\n0.029326 0.907205 0.311913 O\n0.419893 0.055819 0.652596 O\n","nsites":24,"nelements":4,"elements":["Sr","Bi","P","O"],"chemical_system":"Bi-O-P-Sr","density":4.464145517665219,"density_atomic":0.06630543858585523,"volume":361.96125856137326,"volume_molar":9.082423536347271,"formula_full":"Sr2 Bi2 P4 O16","formula_reduced":"SrBi(PO4)2","formula_anonymous":"ABC2D8","energy":-173.9761255,"energy_per_atom":-7.2490052291666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-162.9841255,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0005643,"is_theoretical":true,"updated_at":"2021-11-28T01:37:53.690000Z","spacegroup":2},{"id":"mp-763194","created_at":"2022-09-04T14:47:01.385921Z","structure_string":"Li2 Mn4 B4 O12\n1.0\n5.354421 -0.045918 0.003865\n2.634016 4.662178 -0.004045\n-0.180466 0.311939 9.973709\nLi Mn B O\n2 4 4 12\ndirect\n0.128367 0.836746 0.667676 Li\n0.163262 0.871634 0.167669 Li\n0.515440 0.187452 0.127129 Mn\n0.812321 0.484662 0.627096 Mn\n0.167644 0.476991 0.377821 Mn\n0.523005 0.832402 0.877817 Mn\n0.161973 0.493785 0.872830 B\n0.506213 0.838049 0.372834 B\n0.492278 0.155168 0.628235 B\n0.844846 0.507705 0.128238 B\n0.066658 0.554109 0.182252 O\n0.445893 0.933342 0.682239 O\n0.246366 0.399790 0.573498 O\n0.600226 0.753621 0.073496 O\n0.211915 0.717254 0.857557 O\n0.282746 0.788100 0.357558 O\n0.370325 0.232175 0.926441 O\n0.767831 0.629704 0.426431 O\n0.483219 0.101754 0.332817 O\n0.898251 0.516791 0.832789 O\n0.751494 0.135725 0.632265 O\n0.864253 0.248516 0.132271 O\n","nsites":22,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.111877263238642,"density_atomic":0.08793113706844115,"volume":250.1957865377803,"volume_molar":6.848701109497391,"formula_full":"Li2 Mn4 B4 O12","formula_reduced":"LiMn2(BO3)2","formula_anonymous":"AB2C2D6","energy":-179.74571989,"energy_per_atom":-8.170259995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-164.82971989,"band_gap":0.2471999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.9978069,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.599000Z","spacegroup":9},{"id":"mp-1200376","created_at":"2022-09-04T14:47:01.390511Z","structure_string":"Cu2 H24 C12 Br12 N8\n1.0\n8.027971 0.000000 0.000000\n-2.096613 8.183037 0.000000\n-3.226877 -2.542389 14.072431\nCu H C Br N\n2 24 12 12 8\ndirect\n0.787923 0.794480 0.746305 Cu\n0.212077 0.205520 0.253695 Cu\n0.367735 0.527074 0.118141 H\n0.632265 0.472926 0.881859 H\n0.118482 0.688617 0.886524 H\n0.881518 0.311383 0.113476 H\n0.990807 0.131152 0.633276 H\n0.009193 0.868848 0.366724 H\n0.155516 0.398406 0.437581 H\n0.844484 0.601594 0.562419 H\n0.270365 0.785420 0.172625 H\n0.729635 0.214580 0.827375 H\n0.480372 0.859288 0.146994 H\n0.519628 0.140712 0.853006 H\n0.344364 0.937637 0.002449 H\n0.655636 0.062363 0.997551 H\n0.143542 0.898674 0.039442 H\n0.856458 0.101326 0.960558 H\n0.409235 0.306853 0.534318 H\n0.590765 0.693147 0.465682 H\n0.410778 0.500443 0.600517 H\n0.589222 0.499557 0.399483 H\n0.279635 0.367857 0.712112 H\n0.720365 0.632143 0.287888 H\n0.339353 0.188396 0.667904 H\n0.660647 0.811604 0.332096 H\n0.341560 0.785311 0.116666 C\n0.658440 0.214689 0.883334 C\n0.250511 0.845932 0.027786 C\n0.749489 0.154068 0.972214 C\n0.332788 0.371376 0.571097 C\n0.667212 0.628624 0.428903 C\n0.268535 0.280011 0.648224 C\n0.731464 0.719989 0.351776 C\n0.235583 0.570491 0.989364 C\n0.764417 0.429509 0.010636 C\n0.030054 0.257531 0.522954 C\n0.969946 0.742469 0.477046 C\n0.658955 0.956507 0.642861 Br\n0.341045 0.043493 0.357139 Br\n0.087362 0.978105 0.804403 Br\n0.912638 0.021895 0.195597 Br\n0.857649 0.533290 0.715067 Br\n0.142351 0.466710 0.284933 Br\n0.551922 0.694667 0.820386 Br\n0.448078 0.305333 0.179614 Br\n0.180970 0.357247 0.918102 Br\n0.819030 0.642753 0.081898 Br\n0.796886 0.198681 0.447861 Br\n0.203114 0.801319 0.552139 Br\n0.331896 0.612962 0.078234 N\n0.668104 0.387038 0.921766 N\n0.178351 0.692325 0.956109 N\n0.821649 0.307675 0.043891 N\n0.078925 0.197958 0.601266 N\n0.921075 0.802042 0.398734 N\n0.163793 0.363244 0.503261 N\n0.836207 0.636756 0.496739 N\n","nsites":58,"nelements":5,"elements":["Cu","H","C","Br","N"],"chemical_system":"Br-C-Cu-H-N","density":2.4541986923558494,"density_atomic":0.06273913920852608,"volume":924.4627951815755,"volume_molar":9.59869841373534,"formula_full":"Cu2 H24 C12 Br12 N8","formula_reduced":"CuH12C6(Br3N2)2","formula_anonymous":"AB4C6D6E12","energy":-306.81930633,"energy_per_atom":-5.289988040172414,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-297.52330633,"band_gap":0.5546,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.3481326,"is_theoretical":false,"updated_at":"2021-11-28T01:37:52.068000Z","spacegroup":2}]}