{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=47","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=45","results":[{"id":"mp-19823","created_at":"2022-09-04T14:43:22.151321Z","structure_string":"Nd2 Mn2 As2 O2\n1.0\n4.158591 0.000000 0.000000\n0.000000 4.158591 0.000000\n0.000000 0.000000 9.159146\nNd Mn As O\n2 2 2 2\ndirect\n0.750001 0.750001 0.876176 Nd\n0.250000 0.250000 0.123824 Nd\n0.250000 0.750001 0.500001 Mn\n0.750001 0.250000 0.500001 Mn\n0.750001 0.750001 0.318588 As\n0.250000 0.250000 0.681412 As\n0.250000 0.750001 0.000000 O\n0.750001 0.250000 0.000000 O\n","nsites":8,"nelements":4,"elements":["Nd","Mn","As","O"],"chemical_system":"As-Mn-Nd-O","density":6.082484148571287,"density_atomic":0.050505954883166226,"volume":158.39716363161807,"volume_molar":11.92362519217946,"formula_full":"Nd2 Mn2 As2 O2","formula_reduced":"NdMnAsO","formula_anonymous":"ABCD","energy":-61.97958441,"energy_per_atom":-7.74744805125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.26958441,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.7614979,"is_theoretical":false,"updated_at":"2021-11-28T01:36:12.220000Z","spacegroup":129},{"id":"mp-1191316","created_at":"2022-09-04T14:43:22.519338Z","structure_string":"Y6 Be2 Cr2 S14\n1.0\n4.794317 -8.304000 0.000000\n4.794317 8.304000 0.000000\n0.000000 0.000000 6.006100\nY Be Cr S\n6 2 2 14\ndirect\n0.244981 0.393010 0.265088 Y\n0.606990 0.851971 0.265088 Y\n0.148029 0.755019 0.265088 Y\n0.755019 0.606990 0.765088 Y\n0.393010 0.148029 0.765088 Y\n0.851971 0.244981 0.765088 Y\n0.333333 0.666667 0.848168 Be\n0.666667 0.333333 0.348168 Be\n0.000000 0.000000 0.460915 Cr\n0.000000 0.000000 0.960915 Cr\n0.138495 0.226860 0.703862 S\n0.773140 0.911635 0.703862 S\n0.088365 0.861505 0.703862 S\n0.861505 0.773140 0.203862 S\n0.226860 0.088365 0.203862 S\n0.911635 0.138495 0.203862 S\n0.102852 0.520091 0.984612 S\n0.479909 0.582761 0.984612 S\n0.417239 0.897148 0.984612 S\n0.897148 0.479909 0.484612 S\n0.520091 0.417239 0.484612 S\n0.582761 0.102852 0.484612 S\n0.333333 0.666667 0.498355 S\n0.666667 0.333333 0.998355 S\n","nsites":24,"nelements":4,"elements":["Y","Be","Cr","S"],"chemical_system":"Be-Cr-S-Y","density":3.8346327648319893,"density_atomic":0.05018507766102223,"volume":478.2298069180897,"volume_molar":11.999863387034823,"formula_full":"Y6 Be2 Cr2 S14","formula_reduced":"Y3BeCrS7","formula_anonymous":"ABC3D7","energy":-168.26582513,"energy_per_atom":-7.011076047083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.22382513,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0027456,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.817000Z","spacegroup":173},{"id":"mp-22683","created_at":"2022-09-04T14:43:21.106974Z","structure_string":"Ce2 Cu2 Sn2\n1.0\n2.307766 -3.997169 0.000000\n2.307766 3.997169 0.000000\n0.000000 0.000000 7.586459\nCe Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.488495 Ce\n0.000000 0.000000 0.988495 Ce\n0.666667 0.333333 0.793873 Cu\n0.333333 0.666667 0.293873 Cu\n0.333333 0.666667 0.725233 Sn\n0.666667 0.333333 0.225233 Sn\n","nsites":6,"nelements":3,"elements":["Ce","Cu","Sn"],"chemical_system":"Ce-Cu-Sn","density":7.649323263140907,"density_atomic":0.0428684576439296,"volume":139.96304811889195,"volume_molar":14.047952949510345,"formula_full":"Ce2 Cu2 Sn2","formula_reduced":"CeCuSn","formula_anonymous":"ABC","energy":-30.95169352,"energy_per_atom":-5.1586155866666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.95169352,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0057056,"is_theoretical":false,"updated_at":"2021-11-28T01:36:19.487000Z","spacegroup":186},{"id":"mp-550566","created_at":"2022-09-04T14:43:23.888563Z","structure_string":"Eu1 Bi2 Cl1 O4\n1.0\n3.932756 0.000000 0.000000\n0.000000 3.932756 0.000000\n0.000000 0.000000 9.141507\nEu Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.718625 Bi\n0.500000 0.500000 0.281375 Bi\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500000 0.159987 O\n0.500000 0.000000 0.159987 O\n0.000000 0.500000 0.840013 O\n0.500000 0.000000 0.840013 O\n","nsites":8,"nelements":4,"elements":["Eu","Bi","Cl","O"],"chemical_system":"Bi-Cl-Eu-O","density":7.861529426832316,"density_atomic":0.05658198590940407,"volume":141.38775568622063,"volume_molar":10.643212081036388,"formula_full":"Eu1 Bi2 Cl1 O4","formula_reduced":"EuBi2ClO4","formula_anonymous":"ABC2D4","energy":-57.27373775,"energy_per_atom":-7.15921721875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.91173775,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9864201,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.252000Z","spacegroup":123},{"id":"mp-651268","created_at":"2022-09-04T14:43:22.549224Z","structure_string":"Fe2 Cu6 Sn1 S8\n1.0\n7.608687 0.000000 0.000000\n0.000000 7.608687 0.000000\n0.000000 0.000000 5.315702\nFe Cu Sn S\n2 6 1 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.751210 0.248790 0.500000 Cu\n0.000000 0.500000 0.009619 Cu\n0.751210 0.751210 0.500000 Cu\n0.248790 0.751210 0.500000 Cu\n0.248790 0.248790 0.500000 Cu\n0.500000 0.000000 0.990381 Cu\n0.000000 0.000000 0.000000 Sn\n0.000000 0.266210 0.739331 S\n0.000000 0.733790 0.739331 S\n0.266210 0.000000 0.260669 S\n0.500000 0.741964 0.754212 S\n0.741964 0.500000 0.245788 S\n0.258036 0.500000 0.245788 S\n0.733790 0.000000 0.260669 S\n0.500000 0.258036 0.754212 S\n","nsites":17,"nelements":4,"elements":["Fe","Cu","Sn","S"],"chemical_system":"Cu-Fe-S-Sn","density":4.6847542533807465,"density_atomic":0.05524193181533788,"volume":307.7372467137357,"volume_molar":10.901394216499787,"formula_full":"Fe2 Cu6 Sn1 S8","formula_reduced":"Fe2Cu6SnS8","formula_anonymous":"AB2C6D8","energy":-87.91516238,"energy_per_atom":-5.17148014,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.89116238,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9978389,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.461000Z","spacegroup":115},{"id":"mp-731715","created_at":"2022-09-04T14:43:22.556604Z","structure_string":"K8 V4 O18\n1.0\n5.597712 -6.264759 0.000000\n5.597712 6.264759 0.000000\n0.000000 0.000000 8.108649\nK V O\n8 4 18\ndirect\n0.464657 0.535343 0.250000 K\n0.535343 0.464657 0.750000 K\n0.986429 0.013571 0.250000 K\n0.013571 0.986429 0.750000 K\n0.917632 0.530086 0.250000 K\n0.530086 0.917632 0.750000 K\n0.082368 0.469914 0.750000 K\n0.469914 0.082368 0.250000 K\n0.225531 0.774469 0.476348 V\n0.774469 0.225531 0.523652 V\n0.225531 0.774469 0.023652 V\n0.774469 0.225531 0.976348 V\n0.030669 0.717588 0.534714 O\n0.717588 0.030669 0.465286 O\n0.030669 0.717588 0.965286 O\n0.717588 0.030669 0.034714 O\n0.969331 0.282412 0.465286 O\n0.282412 0.969331 0.534714 O\n0.969331 0.282412 0.034714 O\n0.282412 0.969331 0.965286 O\n0.351534 0.648466 0.555070 O\n0.648466 0.351534 0.444930 O\n0.351534 0.648466 0.944930 O\n0.648466 0.351534 0.055070 O\n0.232538 0.767462 0.250000 O\n0.767462 0.232538 0.750000 O\n0.160460 0.304331 0.250000 O\n0.304331 0.160460 0.750000 O\n0.839540 0.695669 0.750000 O\n0.695669 0.839540 0.250000 O\n","nsites":30,"nelements":3,"elements":["K","V","O"],"chemical_system":"K-O-V","density":2.349114502495479,"density_atomic":0.052750652795109446,"volume":568.7133411698996,"volume_molar":11.416239308716795,"formula_full":"K8 V4 O18","formula_reduced":"K4V2O9","formula_anonymous":"A2B4C9","energy":-188.6260075,"energy_per_atom":-6.287533583333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-169.4600075,"band_gap":0.3680000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9995589,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.163000Z","spacegroup":63},{"id":"mp-1189528","created_at":"2022-09-04T14:43:21.327898Z","structure_string":"Ca4 Sc2 Sb2 O12\n1.0\n5.696601 0.000000 0.000000\n0.000000 5.550629 0.000000\n0.000000 5.546741 7.938057\nCa Sc Sb O\n4 2 2 12\ndirect\n0.548186 0.763201 0.750334 Ca\n0.951814 0.763201 0.250334 Ca\n0.451814 0.236799 0.249666 Ca\n0.048186 0.236799 0.749666 Ca\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.799853 0.239139 0.550109 O\n0.700147 0.239139 0.050109 O\n0.200147 0.760861 0.449891 O\n0.299853 0.760861 0.949891 O\n0.787583 0.857101 0.946577 O\n0.712417 0.857101 0.446577 O\n0.212417 0.142899 0.053423 O\n0.287583 0.142899 0.553423 O\n0.966264 0.659438 0.742711 O\n0.533736 0.659438 0.242711 O\n0.033736 0.340562 0.257289 O\n0.466264 0.340562 0.757289 O\n","nsites":20,"nelements":4,"elements":["Ca","Sc","Sb","O"],"chemical_system":"Ca-O-Sb-Sc","density":4.536639055282545,"density_atomic":0.07968155125885827,"volume":250.99912946005279,"volume_molar":7.557760441229504,"formula_full":"Ca4 Sc2 Sb2 O12","formula_reduced":"Ca2ScSbO6","formula_anonymous":"ABC2D6","energy":-150.87090906,"energy_per_atom":-7.543545453,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.62690906,"band_gap":3.6318,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:18.663000Z","spacegroup":14},{"id":"mp-758157","created_at":"2022-09-04T14:43:22.776020Z","structure_string":"Na8 H4 Ru2 N12 O26\n1.0\n6.524938 4.000989 0.000000\n-6.524938 4.000989 0.000000\n0.000000 1.029929 12.248679\nNa H Ru N O\n8 4 2 12 26\ndirect\n0.722408 0.971990 0.380673 Na\n0.028010 0.277592 0.119327 Na\n0.277592 0.028010 0.619327 Na\n0.971990 0.722408 0.880673 Na\n0.344042 0.169869 0.306375 Na\n0.830131 0.655958 0.193625 Na\n0.655958 0.830131 0.693625 Na\n0.169869 0.344042 0.806375 Na\n0.467517 0.563265 0.312341 H\n0.436735 0.532483 0.187659 H\n0.532483 0.436735 0.687659 H\n0.563265 0.467517 0.812341 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.012160 0.758816 0.432314 N\n0.241184 0.987840 0.067686 N\n0.987840 0.241184 0.567686 N\n0.758816 0.012160 0.932314 N\n0.697505 0.347512 0.484732 N\n0.652488 0.302495 0.015268 N\n0.302495 0.652488 0.515268 N\n0.347512 0.697505 0.984732 N\n0.042669 0.423707 0.343879 N\n0.576293 0.957331 0.156121 N\n0.957331 0.576293 0.656121 N\n0.423707 0.042669 0.843879 N\n0.156576 0.923176 0.444063 O\n0.076824 0.843424 0.055937 O\n0.843424 0.076824 0.555937 O\n0.923176 0.156576 0.944063 O\n0.878106 0.757369 0.375536 O\n0.242631 0.121894 0.124464 O\n0.121894 0.242631 0.624464 O\n0.757369 0.878106 0.875536 O\n0.634619 0.246223 0.403403 O\n0.753777 0.365381 0.096597 O\n0.365381 0.753777 0.596597 O\n0.246223 0.634619 0.903403 O\n0.570598 0.344023 0.554660 O\n0.655977 0.429402 0.945340 O\n0.429402 0.655977 0.445340 O\n0.344023 0.570598 0.054660 O\n0.057246 0.529731 0.259503 O\n0.470269 0.942754 0.240497 O\n0.942754 0.470269 0.740497 O\n0.529731 0.057246 0.759503 O\n0.049918 0.263433 0.329431 O\n0.736567 0.950082 0.170569 O\n0.950082 0.736567 0.670569 O\n0.263433 0.049918 0.829431 O\n0.497476 0.502524 0.250000 O\n0.502524 0.497476 0.750000 O\n","nsites":52,"nelements":5,"elements":["Na","H","Ru","N","O"],"chemical_system":"H-N-Na-O-Ru","density":2.5293797560620317,"density_atomic":0.08130932354720238,"volume":639.5330539161664,"volume_molar":7.40645782953043,"formula_full":"Na8 H4 Ru2 N12 O26","formula_reduced":"Na4H2RuN6O13","formula_anonymous":"AB2C4D6E13","energy":-332.15637830000003,"energy_per_atom":-6.387622659615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-314.2943783,"band_gap":2.1724,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0046338,"is_theoretical":false,"updated_at":"2021-11-28T01:36:15.050000Z","spacegroup":15},{"id":"mp-11537","created_at":"2022-09-04T14:43:22.628829Z","structure_string":"Nb1 Al1 Ru2\n1.0\n0.000000 3.102159 3.102159\n3.102159 0.000000 3.102159\n3.102159 3.102159 0.000000\nNb Al Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n","nsites":4,"nelements":3,"elements":["Nb","Al","Ru"],"chemical_system":"Al-Nb-Ru","density":8.956131588802092,"density_atomic":0.0669942970733314,"volume":59.70657465995401,"volume_molar":8.989034922492305,"formula_full":"Nb1 Al1 Ru2","formula_reduced":"NbAlRu2","formula_anonymous":"ABC2","energy":-34.9834678,"energy_per_atom":-8.74586695,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.9834678,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0084929,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.586000Z","spacegroup":225},{"id":"mp-570768","created_at":"2022-09-04T14:43:22.652373Z","structure_string":"Dy16 Cd4 Rh4\n1.0\n0.000000 6.805869 6.805869\n6.805869 0.000000 6.805869\n6.805869 6.805869 0.000000\nDy Cd Rh\n16 4 4\ndirect\n0.563814 0.563814 0.936186 Dy\n0.150459 0.548624 0.150459 Dy\n0.689454 0.310546 0.310546 Dy\n0.936186 0.563814 0.563814 Dy\n0.936186 0.563814 0.936186 Dy\n0.689454 0.689454 0.310546 Dy\n0.563814 0.936186 0.936186 Dy\n0.150459 0.150459 0.150459 Dy\n0.310546 0.689454 0.310546 Dy\n0.548624 0.150459 0.150459 Dy\n0.310546 0.310546 0.689454 Dy\n0.310546 0.689454 0.689454 Dy\n0.150459 0.150459 0.548624 Dy\n0.689454 0.310546 0.689454 Dy\n0.936186 0.936186 0.563814 Dy\n0.563814 0.936186 0.563814 Dy\n0.919279 0.919279 0.919279 Cd\n0.242162 0.919279 0.919279 Cd\n0.919279 0.919279 0.242162 Cd\n0.919279 0.242162 0.919279 Cd\n0.357522 0.357522 0.927433 Rh\n0.357522 0.357522 0.357522 Rh\n0.927433 0.357522 0.357522 Rh\n0.357522 0.927433 0.357522 Rh\n","nsites":24,"nelements":3,"elements":["Dy","Cd","Rh"],"chemical_system":"Cd-Dy-Rh","density":9.115979117034229,"density_atomic":0.038065408039929055,"volume":630.4937011268862,"volume_molar":15.820507568664498,"formula_full":"Dy16 Cd4 Rh4","formula_reduced":"Dy4CdRh","formula_anonymous":"ABC4","energy":-118.64203619,"energy_per_atom":-4.943418174583333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.64203619,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.4544623,"is_theoretical":false,"updated_at":"2021-11-28T01:36:18.852000Z","spacegroup":216},{"id":"mp-5032","created_at":"2022-09-04T14:43:22.154473Z","structure_string":"La12 Ru12 O44\n1.0\n9.543532 0.000000 0.000000\n0.000000 9.543532 0.000000\n0.000000 0.000000 9.543532\nLa Ru O\n12 12 44\ndirect\n0.636118 0.363882 0.636118 La\n0.363882 0.636118 0.636118 La\n0.636118 0.636118 0.363882 La\n0.363882 0.363882 0.363882 La\n0.863882 0.136118 0.863882 La\n0.136118 0.863882 0.863882 La\n0.863882 0.863882 0.136118 La\n0.136118 0.136118 0.136118 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.750000 0.750000 0.750000 La\n0.661286 0.000000 0.500000 Ru\n0.000000 0.500000 0.661286 Ru\n0.500000 0.661286 0.000000 Ru\n0.000000 0.500000 0.338714 Ru\n0.500000 0.338714 0.000000 Ru\n0.338714 0.000000 0.500000 Ru\n0.838714 0.500000 0.000000 Ru\n0.500000 0.000000 0.838714 Ru\n0.000000 0.838714 0.500000 Ru\n0.500000 0.000000 0.161286 Ru\n0.000000 0.161286 0.500000 Ru\n0.161286 0.500000 0.000000 Ru\n0.830302 0.502735 0.212110 O\n0.830302 0.497265 0.787890 O\n0.169698 0.502735 0.787890 O\n0.497265 0.787890 0.830302 O\n0.787890 0.169698 0.502735 O\n0.787890 0.830302 0.497265 O\n0.502735 0.212110 0.830302 O\n0.212110 0.830302 0.502735 O\n0.502735 0.787890 0.169698 O\n0.497265 0.212110 0.169698 O\n0.212110 0.169698 0.497265 O\n0.169698 0.497265 0.212110 O\n0.669698 0.997265 0.287890 O\n0.669698 0.002735 0.712110 O\n0.330302 0.997265 0.712110 O\n0.002735 0.712110 0.669698 O\n0.394991 0.605009 0.394991 O\n0.712110 0.330302 0.997265 O\n0.997265 0.287890 0.669698 O\n0.287890 0.669698 0.997265 O\n0.997265 0.712110 0.330302 O\n0.002735 0.287890 0.330302 O\n0.287890 0.330302 0.002735 O\n0.330302 0.002735 0.287890 O\n0.373607 0.000000 0.000000 O\n0.000000 0.373607 0.000000 O\n0.000000 0.000000 0.373607 O\n0.000000 0.626393 0.000000 O\n0.000000 0.000000 0.626393 O\n0.626393 0.000000 0.000000 O\n0.126393 0.500000 0.500000 O\n0.500000 0.126393 0.500000 O\n0.500000 0.500000 0.126393 O\n0.500000 0.873607 0.500000 O\n0.500000 0.500000 0.873607 O\n0.873607 0.500000 0.500000 O\n0.894991 0.894991 0.894991 O\n0.105009 0.105009 0.894991 O\n0.894991 0.105009 0.105009 O\n0.105009 0.894991 0.105009 O\n0.605009 0.605009 0.605009 O\n0.394991 0.394991 0.605009 O\n0.605009 0.394991 0.394991 O\n0.712110 0.669698 0.002735 O\n","nsites":68,"nelements":3,"elements":["La","Ru","O"],"chemical_system":"La-O-Ru","density":6.846219610417334,"density_atomic":0.07823147353945745,"volume":869.2153799928489,"volume_molar":7.697849072167388,"formula_full":"La12 Ru12 O44","formula_reduced":"La3Ru3O11","formula_anonymous":"A3B3C11","energy":-561.49437986,"energy_per_atom":-8.257270292058823,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-531.26637986,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.6899593,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.895000Z","spacegroup":201},{"id":"mp-559000","created_at":"2022-09-04T14:43:34.026171Z","structure_string":"Sb2 Se12 I2 F12\n1.0\n7.258565 0.000000 0.000000\n0.000000 9.496302 0.000000\n0.000000 5.963392 10.435303\nSb Se I F\n2 12 2 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.742954 0.338604 0.611587 Se\n0.257046 0.661396 0.388413 Se\n0.245401 0.556934 0.890150 Se\n0.754599 0.443066 0.109850 Se\n0.432296 0.241684 0.616198 Se\n0.742954 0.661396 0.888413 Se\n0.567704 0.758316 0.383802 Se\n0.754599 0.556934 0.390150 Se\n0.245401 0.443066 0.609850 Se\n0.257046 0.338604 0.111587 Se\n0.567704 0.241684 0.116198 Se\n0.432296 0.758316 0.883802 Se\n0.723279 0.500000 0.750000 I\n0.276721 0.500000 0.250000 I\n0.102738 0.210976 0.886363 F\n0.779366 0.943663 0.602122 F\n0.220634 0.943663 0.102122 F\n0.895163 0.083023 0.102711 F\n0.897262 0.789024 0.113637 F\n0.220634 0.056337 0.397878 F\n0.897262 0.210976 0.386363 F\n0.104837 0.916977 0.897289 F\n0.104837 0.083023 0.602711 F\n0.102738 0.789024 0.613637 F\n0.895163 0.916977 0.397289 F\n0.779366 0.056337 0.897878 F\n","nsites":28,"nelements":4,"elements":["Sb","Se","I","F"],"chemical_system":"F-I-Sb-Se","density":3.8618063892054373,"density_atomic":0.03892670821716302,"volume":719.300482429558,"volume_molar":15.470459835452516,"formula_full":"Sb2 Se12 I2 F12","formula_reduced":"SbSe6IF6","formula_anonymous":"ABC6D6","energy":-115.55719677,"energy_per_atom":-4.127042741785714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.25519677,"band_gap":1.5285,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013627,"is_theoretical":false,"updated_at":"2021-11-28T01:36:30.287000Z","spacegroup":13}]}