{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10235","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10233","results":[{"id":"mp-756213","created_at":"2022-09-04T14:46:57.115326Z","structure_string":"Li8 Bi1 S6\n1.0\n6.731299 -3.466529 0.000000\n6.731299 3.466529 0.000000\n4.946083 0.000000 5.732667\nLi Bi S\n8 1 6\ndirect\n0.784325 0.103493 0.476589 Li\n0.896507 0.523411 0.215675 Li\n0.523411 0.215675 0.896507 Li\n0.345728 0.345728 0.345728 Li\n0.654272 0.654272 0.654272 Li\n0.476589 0.784325 0.103493 Li\n0.103493 0.476589 0.784325 Li\n0.215675 0.896507 0.523411 Li\n0.000000 0.000000 0.000000 Bi\n0.902087 0.248529 0.600756 S\n0.751471 0.399244 0.097913 S\n0.399244 0.097913 0.751471 S\n0.600756 0.902087 0.248529 S\n0.248529 0.600756 0.902087 S\n0.097913 0.751471 0.399244 S\n","nsites":15,"nelements":3,"elements":["Li","Bi","S"],"chemical_system":"Bi-Li-S","density":2.8358829664959924,"density_atomic":0.056067453100165324,"volume":267.53489182400136,"volume_molar":10.740885178503396,"formula_full":"Li8 Bi1 S6","formula_reduced":"Li8BiS6","formula_anonymous":"AB6C8","energy":-62.752425720000005,"energy_per_atom":-4.183495048,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-59.73442572,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.9341837,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.131000Z","spacegroup":148},{"id":"mp-5488","created_at":"2022-09-04T14:46:54.925757Z","structure_string":"Li2 In2 O4\n1.0\n-2.192010 2.192010 4.745201\n2.192010 -2.192010 4.745201\n2.192010 2.192010 -4.745201\nLi In O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.267698 0.267698 0.000000 O\n0.017698 0.517698 0.500000 O\n0.732302 0.732302 0.000000 O\n0.482302 0.982302 0.500000 O\n","nsites":8,"nelements":3,"elements":["Li","In","O"],"chemical_system":"In-Li-O","density":5.599078839883139,"density_atomic":0.08771832300349286,"volume":91.20101395100141,"volume_molar":6.865316793345678,"formula_full":"Li2 In2 O4","formula_reduced":"LiInO2","formula_anonymous":"ABC2","energy":-45.61885371,"energy_per_atom":-5.70235671375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.87085371,"band_gap":2.3329000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.92e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.132000Z","spacegroup":141},{"id":"mp-1223998","created_at":"2022-09-04T14:47:02.919571Z","structure_string":"In1 Bi3 Se6\n1.0\n19.565760 -2.078284 0.000000\n19.565760 2.078284 0.000000\n19.345003 0.000000 3.592917\nIn Bi Se\n1 3 6\ndirect\n0.199971 0.199971 0.199971 In\n0.699992 0.699992 0.699992 Bi\n0.299557 0.299557 0.299557 Bi\n0.801732 0.801732 0.801732 Bi\n0.605786 0.605786 0.605786 Se\n0.107979 0.107979 0.107979 Se\n0.888752 0.888752 0.888752 Se\n0.393948 0.393948 0.393948 Se\n0.999978 0.999978 0.999978 Se\n0.502304 0.502304 0.502304 Se\n","nsites":10,"nelements":3,"elements":["In","Bi","Se"],"chemical_system":"Bi-In-Se","density":6.90767862614118,"density_atomic":0.03422324635089379,"volume":292.19904790647763,"volume_molar":17.596637964307916,"formula_full":"In1 Bi3 Se6","formula_reduced":"In(BiSe2)3","formula_anonymous":"AB3C6","energy":-42.2426029,"energy_per_atom":-4.22426029,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.4106029,"band_gap":0.5345,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002248,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.132000Z","spacegroup":160},{"id":"mp-1225966","created_at":"2022-09-04T14:47:04.967458Z","structure_string":"Eu2 Cu5 Ni5\n1.0\n4.004938 0.000000 0.000000\n0.000000 5.069784 0.000000\n0.000000 0.000000 8.794042\nEu Cu Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.333067 Cu\n0.000000 0.000000 0.831705 Cu\n0.000000 0.000000 0.168295 Cu\n0.000000 0.500000 0.666933 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.750373 0.250924 Ni\n0.500000 0.249627 0.749076 Ni\n0.500000 0.249627 0.250924 Ni\n0.500000 0.750373 0.749076 Ni\n","nsites":12,"nelements":3,"elements":["Eu","Cu","Ni"],"chemical_system":"Cu-Eu-Ni","density":8.510512779728527,"density_atomic":0.06720590859217986,"volume":178.55572897345417,"volume_molar":8.96073111152126,"formula_full":"Eu2 Cu5 Ni5","formula_reduced":"Eu2(CuNi)5","formula_anonymous":"A2B5C5","energy":-71.71572621,"energy_per_atom":-5.9763105175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.71572621,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.3982315,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.139000Z","spacegroup":47},{"id":"mp-1201755","created_at":"2022-09-04T14:46:58.798155Z","structure_string":"Na4 Mg2 S4 O24\n1.0\n8.643994 0.000000 0.000000\n0.000000 5.177716 0.000000\n0.000000 1.399909 11.352305\nNa Mg S O\n4 2 4 24\ndirect\n0.433959 0.115477 0.139096 Na\n0.933959 0.884523 0.360904 Na\n0.566041 0.884523 0.860904 Na\n0.066041 0.115477 0.639096 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.209399 0.368249 0.362639 S\n0.709399 0.631751 0.137361 S\n0.790601 0.631751 0.637361 S\n0.290601 0.368249 0.862639 S\n0.213575 0.322290 0.234377 O\n0.713575 0.677710 0.265623 O\n0.786425 0.677710 0.765623 O\n0.286425 0.322290 0.734377 O\n0.361678 0.298060 0.418204 O\n0.861678 0.701940 0.081796 O\n0.638322 0.701940 0.581796 O\n0.138322 0.298060 0.918204 O\n0.083514 0.222729 0.426584 O\n0.583514 0.777271 0.073416 O\n0.916486 0.777271 0.573416 O\n0.416486 0.222729 0.926584 O\n0.183150 0.653607 0.355068 O\n0.683150 0.346393 0.144932 O\n0.816850 0.346393 0.644932 O\n0.316850 0.653607 0.855068 O\n0.501938 0.908711 0.330283 O\n0.001938 0.091289 0.169717 O\n0.498062 0.091289 0.669717 O\n0.998062 0.908711 0.830283 O\n0.198091 0.892111 0.097712 O\n0.698091 0.107889 0.402288 O\n0.801909 0.107889 0.902288 O\n0.301909 0.892111 0.597712 O\n","nsites":34,"nelements":4,"elements":["Na","Mg","S","O"],"chemical_system":"Mg-Na-O-S","density":2.1335472953723826,"density_atomic":0.06691788158426426,"volume":508.08542044455726,"volume_molar":8.99929976476737,"formula_full":"Na4 Mg2 S4 O24","formula_reduced":"Na2Mg(SO6)2","formula_anonymous":"AB2C2D12","energy":-187.31731359,"energy_per_atom":-5.509332752647059,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.82931359,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.5964184,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.142000Z","spacegroup":14},{"id":"mp-1188961","created_at":"2022-09-04T14:46:59.783054Z","structure_string":"Tm12 Ga2 Ni4\n1.0\n-4.627679 -4.658453 4.870172\n-4.627679 4.658453 -4.870172\n4.627679 -4.658453 -4.870172\nTm Ga Ni\n12 2 4\ndirect\n0.699204 0.263139 0.962342 Tm\n0.300796 0.736861 0.037658 Tm\n0.699204 0.736861 0.436065 Tm\n0.300796 0.263139 0.563935 Tm\n0.802958 0.126210 0.323252 Tm\n0.802958 0.479706 0.676748 Tm\n0.197042 0.873790 0.676748 Tm\n0.197042 0.520294 0.323252 Tm\n0.600814 0.783006 0.817809 Tm\n0.965197 0.783006 0.182191 Tm\n0.034803 0.216994 0.817809 Tm\n0.399186 0.216994 0.182191 Tm\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.856116 0.500000 0.356116 Ni\n0.143884 0.500000 0.643884 Ni\n0.000000 0.121967 0.121967 Ni\n0.000000 0.878033 0.878033 Ni\n","nsites":18,"nelements":3,"elements":["Tm","Ga","Ni"],"chemical_system":"Ga-Ni-Tm","density":9.495324595495081,"density_atomic":0.04286109575918049,"volume":419.9612651327177,"volume_molar":14.050365846538368,"formula_full":"Tm12 Ga2 Ni4","formula_reduced":"Tm6GaNi2","formula_anonymous":"AB2C6","energy":-89.90640487,"energy_per_atom":-4.994800270555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-89.90640487,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.8369752,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.145000Z","spacegroup":71},{"id":"mp-1195188","created_at":"2022-09-04T14:46:58.661121Z","structure_string":"Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n","nsites":50,"nelements":3,"elements":["Ca","Si","P"],"chemical_system":"Ca-P-Si","density":2.4994514774020646,"density_atomic":0.048333555038793115,"volume":1034.4780134602013,"volume_molar":12.459544420365013,"formula_full":"Ca6 Si16 P28","formula_reduced":"Ca3(Si4P7)2","formula_anonymous":"A3B8C14","energy":-270.52267002,"energy_per_atom":-5.410453400400001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.52267002,"band_gap":1.2361000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0055734,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.146000Z","spacegroup":14},{"id":"mp-1196294","created_at":"2022-09-04T14:47:00.684996Z","structure_string":"P2 H30 C6 S2 N12\n1.0\n9.763456 0.000000 0.000000\n-4.881728 8.455401 0.000000\n0.000000 0.000000 7.752531\nP H C S N\n2 30 6 2 12\ndirect\n0.333333 0.666667 0.330871 P\n0.666667 0.333333 0.830871 P\n0.291364 0.280504 0.382297 H\n0.719496 0.010860 0.382297 H\n0.989140 0.708636 0.382297 H\n0.708636 0.719496 0.882297 H\n0.280504 0.989140 0.882297 H\n0.010860 0.291364 0.882297 H\n0.192763 0.343587 0.235984 H\n0.656413 0.849176 0.235984 H\n0.150824 0.807237 0.235984 H\n0.807237 0.656413 0.735984 H\n0.343587 0.150824 0.735984 H\n0.849176 0.192763 0.735984 H\n0.128436 0.302145 0.456518 H\n0.697855 0.826291 0.456518 H\n0.173709 0.871564 0.456518 H\n0.871564 0.697855 0.956518 H\n0.302145 0.173709 0.956518 H\n0.826291 0.128436 0.956518 H\n0.325679 0.495498 0.671280 H\n0.504502 0.830180 0.671280 H\n0.169820 0.674321 0.671280 H\n0.674321 0.504502 0.171280 H\n0.495498 0.169820 0.171280 H\n0.830180 0.325679 0.171280 H\n0.477525 0.482969 0.586817 H\n0.517031 0.994556 0.586817 H\n0.005444 0.522475 0.586817 H\n0.522475 0.517031 0.086817 H\n0.482969 0.005444 0.086817 H\n0.994556 0.477525 0.086817 H\n0.232251 0.350739 0.369936 C\n0.649261 0.881513 0.369936 C\n0.118487 0.767749 0.369936 C\n0.767749 0.649261 0.869936 C\n0.350739 0.118487 0.869936 C\n0.881513 0.232251 0.869936 C\n0.333333 0.666667 0.076872 S\n0.666667 0.333333 0.576872 S\n0.414125 0.540811 0.580149 N\n0.459189 0.873314 0.580149 N\n0.126686 0.585875 0.580149 N\n0.585875 0.459189 0.080149 N\n0.540811 0.126686 0.080149 N\n0.873314 0.414125 0.080149 N\n0.346407 0.514571 0.412937 N\n0.485429 0.831836 0.412937 N\n0.168164 0.653593 0.412937 N\n0.653593 0.485429 0.912937 N\n0.514571 0.168164 0.912937 N\n0.831836 0.346407 0.912937 N\n","nsites":52,"nelements":5,"elements":["P","H","C","S","N"],"chemical_system":"C-H-N-P-S","density":1.028649774250682,"density_atomic":0.08124975306277306,"volume":640.0019451114531,"volume_molar":7.411888077182624,"formula_full":"P2 H30 C6 S2 N12","formula_reduced":"PH15C3SN6","formula_anonymous":"ABC3D6E15","energy":-285.71988528,"energy_per_atom":-5.494613178461539,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-280.38188528,"band_gap":4.0113,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0662596,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.151000Z","spacegroup":173},{"id":"mp-1196943","created_at":"2022-09-04T14:46:57.654541Z","structure_string":"La16 Zn8 Se16 O16\n1.0\n8.994159 -11.534265 0.000000\n8.994159 11.534265 0.000000\n0.000000 0.000000 5.776965\nLa Zn Se O\n16 8 16 16\ndirect\n0.568518 0.068518 0.750000 La\n0.931482 0.431482 0.250000 La\n0.431482 0.931482 0.250000 La\n0.068518 0.568518 0.750000 La\n0.680899 0.680899 0.275214 La\n0.319101 0.319101 0.724786 La\n0.819101 0.819101 0.775214 La\n0.180899 0.180899 0.224786 La\n0.807304 0.557228 0.767725 La\n0.442772 0.192696 0.232275 La\n0.942772 0.692696 0.267725 La\n0.307304 0.057228 0.732275 La\n0.192696 0.442772 0.232275 La\n0.557228 0.807304 0.767725 La\n0.057228 0.307304 0.732275 La\n0.692696 0.942772 0.267725 La\n0.069747 0.930253 0.500000 Zn\n0.569747 0.430253 0.000000 Zn\n0.930253 0.069747 0.500000 Zn\n0.430253 0.569747 0.000000 Zn\n0.310672 0.689328 0.500000 Zn\n0.810672 0.189328 0.000000 Zn\n0.689328 0.310672 0.500000 Zn\n0.189328 0.810672 0.000000 Zn\n0.333353 0.833353 0.750000 Se\n0.166647 0.666647 0.250000 Se\n0.666647 0.166647 0.250000 Se\n0.833353 0.333353 0.750000 Se\n0.915287 0.915287 0.289847 Se\n0.084713 0.084713 0.710153 Se\n0.584713 0.584713 0.789847 Se\n0.415287 0.415287 0.210153 Se\n0.042702 0.789832 0.760813 Se\n0.210168 0.957298 0.239187 Se\n0.710168 0.457298 0.260813 Se\n0.542702 0.289832 0.739187 Se\n0.957298 0.210168 0.239187 Se\n0.789832 0.042702 0.760813 Se\n0.289832 0.542702 0.739187 Se\n0.457298 0.710168 0.260813 Se\n0.940329 0.565099 0.005174 O\n0.434901 0.059671 0.994826 O\n0.934901 0.559671 0.505174 O\n0.440329 0.065099 0.494826 O\n0.059671 0.434901 0.994826 O\n0.565099 0.940329 0.005174 O\n0.065099 0.440329 0.494826 O\n0.559671 0.934901 0.505174 O\n0.688190 0.813369 0.024174 O\n0.186631 0.311810 0.975826 O\n0.686631 0.811810 0.524174 O\n0.188190 0.313369 0.475826 O\n0.311810 0.186631 0.975826 O\n0.813369 0.688190 0.024174 O\n0.313369 0.188190 0.475826 O\n0.811810 0.686631 0.524174 O\n","nsites":56,"nelements":4,"elements":["La","Zn","Se","O"],"chemical_system":"La-O-Se-Zn","density":5.90879751626913,"density_atomic":0.04672053519188198,"volume":1198.6164064689565,"volume_molar":12.889708423216842,"formula_full":"La16 Zn8 Se16 O16","formula_reduced":"La2Zn(SeO)2","formula_anonymous":"AB2C2D2","energy":-379.49706043,"energy_per_atom":-6.776733221964285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-360.95306043,"band_gap":2.4958,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0109862,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.151000Z","spacegroup":64},{"id":"mp-979289","created_at":"2022-09-04T14:46:56.692393Z","structure_string":"Ta1 W3\n1.0\n0.000000 3.215570 3.215570\n3.215570 0.000000 3.215570\n3.215570 3.215570 0.000000\nTa W\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n0.500000 0.500000 0.500000 W\n","nsites":4,"nelements":2,"elements":["Ta","W"],"chemical_system":"Ta-W","density":18.290845529241075,"density_atomic":0.06015283369671962,"volume":66.49728290719139,"volume_molar":10.011399945616214,"formula_full":"Ta1 W3","formula_reduced":"TaW3","formula_anonymous":"AB3","energy":-51.09310345,"energy_per_atom":-12.7732758625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.09310345,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007812,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.152000Z","spacegroup":225},{"id":"mp-1195111","created_at":"2022-09-04T14:46:58.039406Z","structure_string":"Ba4 Al8 C8 O44\n1.0\n6.183278 0.000000 0.000000\n0.000000 9.451105 0.000000\n0.000000 0.000000 16.497667\nBa Al C O\n4 8 8 44\ndirect\n0.750000 0.975630 0.911398 Ba\n0.750000 0.524370 0.411398 Ba\n0.250000 0.024370 0.088602 Ba\n0.250000 0.475630 0.588602 Ba\n0.028405 0.155368 0.700827 Al\n0.471595 0.344631 0.200827 Al\n0.528405 0.844631 0.299173 Al\n0.971595 0.655369 0.799173 Al\n0.971595 0.844631 0.299173 Al\n0.528405 0.655369 0.799173 Al\n0.471595 0.155368 0.700827 Al\n0.028405 0.344631 0.200827 Al\n0.250000 0.079310 0.849813 C\n0.250000 0.420690 0.349813 C\n0.750000 0.920690 0.150187 C\n0.750000 0.579310 0.650187 C\n0.250000 0.734759 0.942552 C\n0.250000 0.765241 0.442552 C\n0.750000 0.265241 0.057448 C\n0.750000 0.234759 0.557448 C\n0.066263 0.097493 0.812023 O\n0.433737 0.402507 0.312023 O\n0.566263 0.902507 0.187977 O\n0.933737 0.597493 0.687977 O\n0.933737 0.902507 0.187977 O\n0.566263 0.597493 0.687977 O\n0.433737 0.097493 0.812023 O\n0.066263 0.402507 0.312023 O\n0.250000 0.039282 0.923650 O\n0.250000 0.460718 0.423650 O\n0.750000 0.960718 0.076350 O\n0.750000 0.539282 0.576350 O\n0.064984 0.727349 0.905179 O\n0.435016 0.772651 0.405179 O\n0.564984 0.272651 0.094821 O\n0.935016 0.227349 0.594821 O\n0.935016 0.272651 0.094821 O\n0.564984 0.227349 0.594821 O\n0.435016 0.727349 0.905179 O\n0.064984 0.772651 0.405179 O\n0.250000 0.755735 0.018884 O\n0.250000 0.744265 0.518884 O\n0.750000 0.244265 0.981116 O\n0.750000 0.255735 0.481116 O\n0.250000 0.282538 0.702709 O\n0.250000 0.217462 0.202709 O\n0.750000 0.717462 0.297291 O\n0.750000 0.782538 0.797291 O\n0.750000 0.068124 0.710955 O\n0.750000 0.431876 0.210955 O\n0.250000 0.931876 0.289045 O\n0.250000 0.568124 0.789045 O\n0.250000 0.052549 0.659265 O\n0.250000 0.447451 0.159265 O\n0.750000 0.947451 0.340735 O\n0.750000 0.552549 0.840735 O\n0.750000 0.220036 0.739051 O\n0.750000 0.279964 0.239051 O\n0.250000 0.779964 0.260949 O\n0.250000 0.720036 0.760949 O\n0.250000 0.390884 0.956473 O\n0.250000 0.109116 0.456473 O\n0.750000 0.609116 0.043527 O\n0.750000 0.890884 0.543527 O\n","nsites":64,"nelements":4,"elements":["Ba","Al","C","O"],"chemical_system":"Al-Ba-C-O","density":2.6958793714066305,"density_atomic":0.06638287840773789,"volume":964.1040210232865,"volume_molar":9.07182831544411,"formula_full":"Ba4 Al8 C8 O44","formula_reduced":"BaAl2C2O11","formula_anonymous":"AB2C2D11","energy":-443.62233934,"energy_per_atom":-6.9315990521875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-423.16233934,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.1971577,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.153000Z","spacegroup":62},{"id":"mp-28917","created_at":"2022-09-04T14:47:02.428087Z","structure_string":"Ba4 Ti26 O44\n1.0\n5.040117 -5.857483 0.000000\n5.040117 5.857483 0.000000\n0.000000 0.000000 14.228652\nBa Ti O\n4 26 44\ndirect\n0.666687 0.666687 0.912254 Ba\n0.833313 0.833313 0.412254 Ba\n0.166687 0.166687 0.587746 Ba\n0.333313 0.333313 0.087746 Ba\n0.298339 0.557575 0.325942 Ti\n0.201661 0.942425 0.825942 Ti\n0.057575 0.798339 0.174058 Ti\n0.442425 0.701661 0.674058 Ti\n0.701661 0.442425 0.674058 Ti\n0.798339 0.057575 0.174058 Ti\n0.942425 0.201661 0.825942 Ti\n0.557575 0.298339 0.325942 Ti\n0.756026 0.243974 0.500000 Ti\n0.743974 0.256026 0.000000 Ti\n0.243974 0.756026 0.500000 Ti\n0.256026 0.743974 0.000000 Ti\n0.921724 0.426276 0.153182 Ti\n0.578276 0.073724 0.653182 Ti\n0.926276 0.421724 0.346818 Ti\n0.573724 0.078276 0.846818 Ti\n0.078276 0.573724 0.846818 Ti\n0.421724 0.926276 0.346818 Ti\n0.073724 0.578276 0.653182 Ti\n0.426276 0.921724 0.153182 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.832756 0.832756 0.666577 Ti\n0.667244 0.667244 0.166577 Ti\n0.332756 0.332756 0.833423 Ti\n0.167244 0.167244 0.333423 Ti\n0.971556 0.213180 0.420059 O\n0.528444 0.286820 0.920059 O\n0.713180 0.471556 0.079941 O\n0.786820 0.028444 0.579941 O\n0.028444 0.786820 0.579941 O\n0.471556 0.713180 0.079941 O\n0.286820 0.528444 0.920059 O\n0.213180 0.971556 0.420059 O\n0.125204 0.382172 0.252342 O\n0.374796 0.117828 0.752342 O\n0.882172 0.625204 0.247658 O\n0.617828 0.874796 0.747658 O\n0.874796 0.617828 0.747658 O\n0.625204 0.882172 0.247658 O\n0.117828 0.374796 0.752342 O\n0.382172 0.125204 0.252342 O\n0.657750 0.657750 0.594229 O\n0.842250 0.842250 0.094229 O\n0.157750 0.157750 0.905771 O\n0.342250 0.342250 0.405771 O\n0.964396 0.212685 0.080013 O\n0.535604 0.287315 0.580013 O\n0.712685 0.464396 0.419987 O\n0.787315 0.035604 0.919987 O\n0.035604 0.787315 0.919987 O\n0.464396 0.712685 0.419987 O\n0.287315 0.535604 0.580013 O\n0.212685 0.964396 0.080013 O\n0.770729 0.270729 0.250000 O\n0.729271 0.229271 0.750000 O\n0.598318 0.098519 0.410175 O\n0.901682 0.401481 0.910175 O\n0.598519 0.098318 0.089825 O\n0.901481 0.401682 0.589825 O\n0.401682 0.901481 0.589825 O\n0.098318 0.598519 0.089825 O\n0.401481 0.901682 0.910175 O\n0.098519 0.598318 0.410175 O\n0.004332 0.004332 0.251722 O\n0.495668 0.495668 0.751722 O\n0.504332 0.504332 0.248278 O\n0.995668 0.995668 0.748278 O\n0.270729 0.770729 0.250000 O\n0.229271 0.729271 0.750000 O\n","nsites":74,"nelements":3,"elements":["Ba","Ti","O"],"chemical_system":"Ba-O-Ti","density":4.9370264477138415,"density_atomic":0.08808182642899631,"volume":840.1279015217989,"volume_molar":6.836984431577961,"formula_full":"Ba4 Ti26 O44","formula_reduced":"Ba2Ti13O22","formula_anonymous":"A2B13C22","energy":-679.76496299,"energy_per_atom":-9.186013013378378,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-649.53696299,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.3602696,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.156000Z","spacegroup":64}]}