{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=8","results":[{"id":"mp-557328","created_at":"2022-09-04T14:46:19.656368Z","structure_string":"Li3 Zn2 Sb1 O6\n1.0\n4.585354 2.659892 0.000000\n-4.585354 2.659892 0.000000\n0.000000 1.828169 4.943650\nLi Zn Sb O\n3 2 1 6\ndirect\n0.170101 0.829899 0.500000 Li\n0.829899 0.170101 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.333404 0.666596 0.000000 Zn\n0.666596 0.333404 0.000000 Zn\n0.000000 0.000000 0.000000 Sb\n0.392529 0.078708 0.764416 O\n0.235270 0.235270 0.228516 O\n0.607471 0.921292 0.235584 O\n0.078708 0.392529 0.764416 O\n0.764730 0.764730 0.771484 O\n0.921292 0.607471 0.235584 O\n","nsites":12,"nelements":4,"elements":["Li","Zn","Sb","O"],"chemical_system":"Li-O-Sb-Zn","density":5.086608902139884,"density_atomic":0.0995099851065805,"volume":120.59091343594675,"volume_molar":6.051795459068721,"formula_full":"Li3 Zn2 Sb1 O6","formula_reduced":"Li3Zn2SbO6","formula_anonymous":"AB2C3D6","energy":-66.66556546000001,"energy_per_atom":-5.555463788333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.54356546,"band_gap":2.4602,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001079,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.265000Z","spacegroup":12},{"id":"mp-3759","created_at":"2022-09-04T14:46:19.671391Z","structure_string":"Mg2 Ge2 O6\n1.0\n4.862396 -2.506540 0.000000\n4.862396 2.506540 0.000000\n3.570288 0.000000 4.144718\nMg Ge O\n2 2 6\ndirect\n0.641036 0.641036 0.641036 Mg\n0.358964 0.358964 0.358964 Mg\n0.846672 0.846672 0.846672 Ge\n0.153328 0.153328 0.153328 Ge\n0.559483 0.953996 0.219345 O\n0.953996 0.219345 0.559483 O\n0.219345 0.559483 0.953996 O\n0.440517 0.046004 0.780655 O\n0.780655 0.440517 0.046004 O\n0.046004 0.780655 0.440517 O\n","nsites":10,"nelements":3,"elements":["Mg","Ge","O"],"chemical_system":"Ge-Mg-O","density":4.764605969186327,"density_atomic":0.09898059316439825,"volume":101.02990576537422,"volume_molar":6.08416313488619,"formula_full":"Mg2 Ge2 O6","formula_reduced":"MgGeO3","formula_anonymous":"ABC3","energy":-67.53412116999999,"energy_per_atom":-6.753412116999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.41212116999999,"band_gap":3.6339,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003523,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.110000Z","spacegroup":148},{"id":"mp-753","created_at":"2022-09-04T14:46:20.194272Z","structure_string":"Zn8 Sb8\n1.0\n6.283872 0.000000 0.000000\n0.000000 7.822845 0.000000\n0.000000 0.000000 8.232346\nZn Sb\n8 8\ndirect\n0.459713 0.106411 0.872682 Zn\n0.959713 0.393589 0.127318 Zn\n0.540287 0.606411 0.627318 Zn\n0.040287 0.893589 0.372682 Zn\n0.540287 0.893589 0.127318 Zn\n0.040287 0.606411 0.872682 Zn\n0.459713 0.393589 0.372682 Zn\n0.959713 0.106411 0.627318 Zn\n0.141848 0.082681 0.109309 Sb\n0.641848 0.417319 0.890691 Sb\n0.858152 0.582681 0.390691 Sb\n0.358152 0.917319 0.609309 Sb\n0.858152 0.917319 0.890691 Sb\n0.358152 0.582681 0.109309 Sb\n0.141848 0.417319 0.609309 Sb\n0.641848 0.082681 0.390691 Sb\n","nsites":16,"nelements":2,"elements":["Zn","Sb"],"chemical_system":"Sb-Zn","density":6.1440866774939815,"density_atomic":0.039537054561702076,"volume":404.68366137467774,"volume_molar":15.231637325440529,"formula_full":"Zn8 Sb8","formula_reduced":"ZnSb","formula_anonymous":"AB","energy":-45.09390117,"energy_per_atom":-2.818368823125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.55790117,"band_gap":0.0282,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.7e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.730000Z","spacegroup":61},{"id":"mp-560899","created_at":"2022-09-04T14:46:19.687359Z","structure_string":"Ca4 B12 H20 O32\n1.0\n11.310612 0.000000 0.000000\n0.000000 6.141223 0.000000\n0.000000 3.034784 8.282876\nCa B H O\n4 12 20 32\ndirect\n0.705803 0.740508 0.113638 Ca\n0.287772 0.257011 0.384040 Ca\n0.787772 0.742989 0.615960 Ca\n0.205803 0.259492 0.886362 Ca\n0.171855 0.834079 0.287595 B\n0.214867 0.683775 0.582928 B\n0.714867 0.316225 0.417072 B\n0.831345 0.164541 0.211991 B\n0.671855 0.165921 0.712405 B\n0.050236 0.503153 0.470769 B\n0.550236 0.496847 0.529231 B\n0.951007 0.498644 0.030804 B\n0.793665 0.313568 0.915607 B\n0.331345 0.835459 0.788009 B\n0.451007 0.501356 0.969196 B\n0.293665 0.686432 0.084393 B\n0.081376 0.133786 0.171479 H\n0.982021 0.957385 0.957197 H\n0.602297 0.325235 0.073074 H\n0.021899 0.039873 0.543748 H\n0.524103 0.699563 0.673076 H\n0.917568 0.862580 0.330567 H\n0.581376 0.866214 0.828521 H\n0.417568 0.137420 0.669433 H\n0.973218 0.695755 0.177431 H\n0.508968 0.979390 0.224119 H\n0.029544 0.767944 0.654418 H\n0.473218 0.304245 0.822569 H\n0.521899 0.960127 0.456252 H\n0.529544 0.232056 0.345582 H\n0.102297 0.674765 0.926926 H\n0.482021 0.042615 0.042803 H\n0.411153 0.655582 0.381409 H\n0.008968 0.020610 0.775881 H\n0.911153 0.344418 0.618591 H\n0.024103 0.300437 0.326924 H\n0.922545 0.698296 0.084142 O\n0.337889 0.069669 0.668449 O\n0.231761 0.857355 0.436841 O\n0.056130 0.722713 0.334241 O\n0.073800 0.294955 0.422494 O\n0.431041 0.504745 0.460184 O\n0.573800 0.705045 0.577506 O\n0.447300 0.726148 0.833827 O\n0.021249 0.080532 0.866132 O\n0.521249 0.919468 0.133868 O\n0.837889 0.930331 0.331551 O\n0.570955 0.482616 0.038359 O\n0.272137 0.857101 0.937662 O\n0.482158 0.091229 0.368021 O\n0.755077 0.316038 0.270786 O\n0.162420 0.069426 0.170600 O\n0.662420 0.930574 0.829400 O\n0.982158 0.908771 0.631979 O\n0.255077 0.683962 0.729214 O\n0.644401 0.507050 0.406507 O\n0.422545 0.301704 0.915858 O\n0.556130 0.277287 0.665759 O\n0.931041 0.495255 0.539816 O\n0.144401 0.492950 0.593493 O\n0.749344 0.315816 0.769865 O\n0.858897 0.508497 0.906344 O\n0.947300 0.273852 0.166173 O\n0.070955 0.517384 0.961641 O\n0.731761 0.142645 0.563159 O\n0.249344 0.684184 0.230135 O\n0.358897 0.491503 0.093656 O\n0.772137 0.142899 0.062338 O\n","nsites":68,"nelements":4,"elements":["Ca","B","H","O"],"chemical_system":"B-Ca-H-O","density":2.3729892734696425,"density_atomic":0.11819164592415984,"volume":575.3367716330275,"volume_molar":5.095233857614804,"formula_full":"Ca4 B12 H20 O32","formula_reduced":"CaB3H5O8","formula_anonymous":"AB3C5D8","energy":-468.83284936,"energy_per_atom":-6.894600725882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-446.84884936,"band_gap":5.588100000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018956,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.952000Z","spacegroup":4},{"id":"mp-581747","created_at":"2022-09-04T14:46:19.298491Z","structure_string":"Pu4 Ga4\n1.0\n-3.182182 3.182182 3.853131\n3.182182 -3.182182 3.853131\n3.182182 3.182182 -3.853131\nPu Ga\n4 4\ndirect\n0.148285 0.148285 0.000000 Pu\n0.851715 0.851715 0.000000 Pu\n0.250000 0.750000 0.500000 Pu\n0.750000 0.250000 0.500000 Pu\n0.700169 0.299831 0.000000 Ga\n0.299831 0.299831 0.599662 Ga\n0.299831 0.700169 0.000000 Ga\n0.700169 0.700169 0.400338 Ga\n","nsites":8,"nelements":2,"elements":["Pu","Ga"],"chemical_system":"Ga-Pu","density":13.351548958423692,"density_atomic":0.051258535217019514,"volume":156.07156868859838,"volume_molar":11.748561940959352,"formula_full":"Pu4 Ga4","formula_reduced":"PuGa","formula_anonymous":"AB","energy":-69.65478224,"energy_per_atom":-8.70684778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.65478224,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.0055713,"is_theoretical":false,"updated_at":"2021-11-28T01:37:23.404000Z","spacegroup":139},{"id":"mp-1190484","created_at":"2022-09-04T14:46:19.127936Z","structure_string":"Y2 P2 H8 O12\n1.0\n0.008246 0.000000 -5.612161\n5.650708 0.000000 -2.668632\n2.825354 -7.524054 -1.334316\nY P H O\n2 2 8 12\ndirect\n0.250000 0.171963 0.656073 Y\n0.750000 0.828037 0.343927 Y\n0.250000 0.667674 0.664653 P\n0.750000 0.332326 0.335347 P\n0.745081 0.320652 0.832234 H\n0.754919 0.847114 0.832234 H\n0.254919 0.679348 0.167766 H\n0.245081 0.152886 0.167766 H\n0.927030 0.242458 0.995231 H\n0.572970 0.762311 0.995231 H\n0.072970 0.757542 0.004769 H\n0.427030 0.237689 0.004769 H\n0.077747 0.832221 0.777363 O\n0.422253 0.390417 0.777363 O\n0.922253 0.167779 0.222637 O\n0.577747 0.609583 0.222637 O\n0.417575 0.814723 0.547125 O\n0.082425 0.638152 0.547125 O\n0.582425 0.185277 0.452875 O\n0.917575 0.361848 0.452875 O\n0.927383 0.276683 0.865570 O\n0.572617 0.857748 0.865570 O\n0.072617 0.723317 0.134430 O\n0.427383 0.142252 0.134430 O\n","nsites":24,"nelements":4,"elements":["Y","P","H","O"],"chemical_system":"H-O-P-Y","density":3.0629241610560536,"density_atomic":0.10065325262697193,"volume":238.4423689609485,"volume_molar":5.983056287627862,"formula_full":"Y2 P2 H8 O12","formula_reduced":"YP(H2O3)2","formula_anonymous":"ABC4D6","energy":-166.94795577,"energy_per_atom":-6.95616482375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-158.70395577,"band_gap":5.7542,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016106,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.848000Z","spacegroup":15},{"id":"mp-1191939","created_at":"2022-09-04T14:46:19.300954Z","structure_string":"Al2 H12 I2 O8\n1.0\n0.033958 0.000000 -5.269943\n8.041153 0.000000 0.051535\n-4.037555 -7.027393 2.609204\nAl H I O\n2 12 2 8\ndirect\n0.203108 0.953108 0.906217 Al\n0.796892 0.046892 0.093783 Al\n0.479229 0.297331 0.142955 H\n0.163726 0.845624 0.142955 H\n0.520771 0.702669 0.857045 H\n0.836274 0.154376 0.857045 H\n0.896293 0.617909 0.722122 H\n0.325829 0.104212 0.722122 H\n0.103707 0.382091 0.277878 H\n0.674171 0.895788 0.277878 H\n0.843105 0.694606 0.577003 H\n0.233898 0.882397 0.577003 H\n0.156895 0.305394 0.422997 H\n0.766102 0.117603 0.422997 H\n0.408097 0.658097 0.316195 I\n0.591903 0.341903 0.683805 I\n0.490689 0.161949 0.071835 O\n0.081146 0.909886 0.071835 O\n0.509311 0.838051 0.928165 O\n0.918854 0.090114 0.928165 O\n0.981795 0.702581 0.690865 O\n0.209071 0.988284 0.690865 O\n0.018205 0.297419 0.309135 O\n0.790929 0.011716 0.309135 O\n","nsites":24,"nelements":4,"elements":["Al","H","I","O"],"chemical_system":"Al-H-I-O","density":2.49722327965902,"density_atomic":0.08058882464223883,"volume":297.8080410844078,"volume_molar":7.472674761959029,"formula_full":"Al2 H12 I2 O8","formula_reduced":"AlH6IO4","formula_anonymous":"ABC4D6","energy":-129.11939756,"energy_per_atom":-5.379974898333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.86539756,"band_gap":4.2593,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008379,"is_theoretical":false,"updated_at":"2021-11-28T01:37:23.171000Z","spacegroup":15},{"id":"mp-1196623","created_at":"2022-09-04T14:46:19.129442Z","structure_string":"Cu6 Ag4 Bi14 Pb6 S32\n1.0\n4.056630 0.000000 0.000000\n0.000000 12.812224 0.000000\n0.000000 6.168910 28.622714\nCu Ag Bi Pb S\n6 4 14 6 32\ndirect\n0.250000 0.778765 0.764477 Cu\n0.750000 0.221235 0.235523 Cu\n0.250000 0.466219 0.259642 Cu\n0.750000 0.533781 0.740358 Cu\n0.250000 0.264381 0.757603 Cu\n0.750000 0.735619 0.242397 Cu\n0.250000 0.612927 0.450078 Ag\n0.750000 0.387073 0.549922 Ag\n0.250000 0.436351 0.948336 Ag\n0.750000 0.563649 0.051664 Ag\n0.250000 0.989892 0.192439 Bi\n0.750000 0.010108 0.807561 Bi\n0.250000 0.947464 0.444275 Bi\n0.750000 0.052536 0.555725 Bi\n0.250000 0.763084 0.954682 Bi\n0.750000 0.236916 0.045318 Bi\n0.250000 0.479720 0.646739 Bi\n0.750000 0.520280 0.353261 Bi\n0.250000 0.363419 0.143767 Bi\n0.750000 0.636581 0.856233 Bi\n0.250000 0.282617 0.453149 Bi\n0.750000 0.717383 0.546851 Bi\n0.250000 0.100855 0.943909 Bi\n0.750000 0.899145 0.056091 Bi\n0.250000 0.811636 0.659611 Pb\n0.750000 0.188364 0.340389 Pb\n0.250000 0.677816 0.161222 Pb\n0.750000 0.322184 0.838778 Pb\n0.250000 0.137294 0.672474 Pb\n0.750000 0.862706 0.327526 Pb\n0.250000 0.959266 0.752985 S\n0.750000 0.040734 0.247015 S\n0.250000 0.878082 0.557624 S\n0.750000 0.121918 0.442376 S\n0.250000 0.808986 0.254603 S\n0.750000 0.191014 0.745397 S\n0.250000 0.789185 0.860942 S\n0.750000 0.210815 0.139058 S\n0.250000 0.748349 0.060832 S\n0.750000 0.251651 0.939168 S\n0.250000 0.655309 0.364610 S\n0.750000 0.344691 0.635390 S\n0.250000 0.577220 0.536942 S\n0.750000 0.422780 0.463058 S\n0.250000 0.478092 0.862584 S\n0.750000 0.521908 0.137416 S\n0.250000 0.448110 0.739492 S\n0.750000 0.551890 0.260508 S\n0.250000 0.387640 0.035399 S\n0.750000 0.612360 0.964601 S\n0.250000 0.345066 0.356676 S\n0.750000 0.654934 0.643324 S\n0.250000 0.306024 0.237143 S\n0.750000 0.693976 0.762857 S\n0.250000 0.195629 0.556405 S\n0.750000 0.804371 0.443595 S\n0.250000 0.144216 0.846254 S\n0.750000 0.855784 0.153746 S\n0.250000 0.068069 0.047754 S\n0.750000 0.931931 0.952246 S\n0.250000 0.008227 0.352262 S\n0.750000 0.991773 0.647738 S\n","nsites":62,"nelements":5,"elements":["Cu","Ag","Bi","Pb","S"],"chemical_system":"Ag-Bi-Cu-Pb-S","density":6.705953467270903,"density_atomic":0.04167647290774775,"volume":1487.6498819187277,"volume_molar":14.449737081470897,"formula_full":"Cu6 Ag4 Bi14 Pb6 S32","formula_reduced":"Cu3Ag2Bi7Pb3S16","formula_anonymous":"A2B3C3D7E16","energy":-281.77739549,"energy_per_atom":-4.544796701451613,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-265.68139549,"band_gap":0.3064,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0070541,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.527000Z","spacegroup":11},{"id":"mp-19111","created_at":"2022-09-04T14:46:19.135595Z","structure_string":"Na2 V4 O10\n1.0\n3.643891 0.000000 0.000000\n0.000000 5.011355 0.000000\n0.000000 0.000000 11.502501\nNa V O\n2 4 10\ndirect\n0.250001 0.124339 0.250000 Na\n0.750001 0.875661 0.750000 Na\n0.250001 0.400384 0.599976 V\n0.750001 0.599617 0.400024 V\n0.250001 0.400384 0.900024 V\n0.750001 0.599617 0.099976 V\n0.750001 0.925727 0.380653 O\n0.250001 0.481407 0.070969 O\n0.750001 0.518594 0.570969 O\n0.250001 0.481407 0.429031 O\n0.750001 0.469499 0.250000 O\n0.250001 0.074273 0.619347 O\n0.750001 0.925727 0.119347 O\n0.250001 0.074273 0.880653 O\n0.750001 0.518594 0.929031 O\n0.250001 0.530500 0.750000 O\n","nsites":16,"nelements":3,"elements":["Na","V","O"],"chemical_system":"Na-O-V","density":3.23924759875048,"density_atomic":0.0761740692986196,"volume":210.04523123579466,"volume_molar":7.905762177929402,"formula_full":"Na2 V4 O10","formula_reduced":"NaV2O5","formula_anonymous":"AB2C5","energy":-126.72054954,"energy_per_atom":-7.92003434625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-113.05054954,"band_gap":0.514,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0007417,"is_theoretical":false,"updated_at":"2021-11-28T01:37:27.856000Z","spacegroup":59},{"id":"mp-558349","created_at":"2022-09-04T14:46:19.706229Z","structure_string":"Ba10 P6 Cl2 O24\n1.0\n5.219598 -9.040609 0.000000\n5.219598 9.040609 0.000000\n0.000000 0.000000 7.747038\nBa P Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.000125 Ba\n0.753272 0.740331 0.750000 Ba\n0.246728 0.259669 0.250000 Ba\n0.259669 0.012941 0.750000 Ba\n0.012941 0.753272 0.250000 Ba\n0.333333 0.666667 0.500125 Ba\n0.666667 0.333333 0.499875 Ba\n0.987059 0.246728 0.750000 Ba\n0.740331 0.987059 0.250000 Ba\n0.333333 0.666667 0.999875 Ba\n0.593532 0.965042 0.750000 P\n0.371510 0.406468 0.750000 P\n0.628490 0.593532 0.250000 P\n0.406468 0.034958 0.250000 P\n0.965042 0.371510 0.250000 P\n0.034958 0.628490 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.085335 0.729210 0.586686 O\n0.356125 0.085335 0.086686 O\n0.522402 0.658566 0.250000 O\n0.477598 0.341434 0.750000 O\n0.914665 0.270790 0.413314 O\n0.341434 0.863836 0.250000 O\n0.463087 0.579680 0.750000 O\n0.270790 0.356125 0.586686 O\n0.863836 0.522402 0.750000 O\n0.729210 0.643875 0.086686 O\n0.420320 0.883406 0.750000 O\n0.914665 0.270790 0.086686 O\n0.643875 0.914665 0.913314 O\n0.579680 0.116594 0.250000 O\n0.536913 0.420320 0.250000 O\n0.883406 0.463087 0.250000 O\n0.643875 0.914665 0.586686 O\n0.356125 0.085335 0.413314 O\n0.658566 0.136164 0.750000 O\n0.116594 0.536913 0.750000 O\n0.270790 0.356125 0.913314 O\n0.729210 0.643875 0.413314 O\n0.085335 0.729210 0.913314 O\n0.136164 0.477598 0.250000 O\n","nsites":42,"nelements":4,"elements":["Ba","P","Cl","O"],"chemical_system":"Ba-Cl-O-P","density":4.57413563755216,"density_atomic":0.05744455450492548,"volume":731.1397984015837,"volume_molar":10.483397098124666,"formula_full":"Ba10 P6 Cl2 O24","formula_reduced":"Ba5P3ClO12","formula_anonymous":"AB3C5D12","energy":-312.8616227,"energy_per_atom":-7.449086254761904,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-295.1456227,"band_gap":5.0449,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0073382,"is_theoretical":false,"updated_at":"2021-11-28T01:37:23.216000Z","spacegroup":176},{"id":"mp-17831","created_at":"2022-09-04T14:46:19.332895Z","structure_string":"V4 Cr4 O16\n1.0\n6.563833 0.001156 1.493754\n0.354984 6.554227 1.493754\n-0.012845 -0.012170 6.951119\nV Cr O\n4 4 16\ndirect\n0.725781 0.725781 0.398499 V\n0.274218 0.274218 0.601501 V\n0.748656 0.251345 0.000000 V\n0.251344 0.748656 0.000001 V\n0.202123 0.202122 0.142619 Cr\n0.797878 0.797878 0.857381 Cr\n0.820897 0.179102 0.500000 Cr\n0.179102 0.820898 0.500000 Cr\n0.205761 0.524712 0.527643 O\n0.475286 0.794239 0.472358 O\n0.794240 0.475288 0.472357 O\n0.524713 0.205761 0.527643 O\n0.107500 0.801752 0.799722 O\n0.198249 0.892499 0.200278 O\n0.892501 0.198248 0.200278 O\n0.801751 0.107500 0.799722 O\n0.860877 0.860878 0.541124 O\n0.139122 0.139122 0.458875 O\n0.206994 0.206993 0.859493 O\n0.793007 0.793007 0.140507 O\n0.791243 0.498020 0.889186 O\n0.208758 0.501980 0.110814 O\n0.501980 0.208757 0.110814 O\n0.498021 0.791243 0.889186 O\n","nsites":24,"nelements":3,"elements":["V","Cr","O"],"chemical_system":"Cr-O-V","density":3.70493881075571,"density_atomic":0.08019278031212707,"volume":299.27881171580515,"volume_molar":7.509579710992148,"formula_full":"V4 Cr4 O16","formula_reduced":"VCrO4","formula_anonymous":"ABC4","energy":-210.35718124000005,"energy_per_atom":-8.764882551666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.56918124,"band_gap":0.5874000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.0007163,"is_theoretical":false,"updated_at":"2021-11-28T01:37:27.626000Z","spacegroup":12},{"id":"mp-554481","created_at":"2022-09-04T14:46:19.884267Z","structure_string":"Ba8 Sb16 P8 O68\n1.0\n7.311080 0.000000 0.000000\n0.000000 9.688545 0.000000\n0.000000 0.000000 21.311159\nBa Sb P O\n8 16 8 68\ndirect\n0.250000 0.310763 0.674714 Ba\n0.250000 0.151530 0.470292 Ba\n0.250000 0.348470 0.970292 Ba\n0.750000 0.689237 0.325286 Ba\n0.750000 0.848470 0.529708 Ba\n0.750000 0.651530 0.029708 Ba\n0.250000 0.189237 0.174714 Ba\n0.750000 0.810763 0.825286 Ba\n0.001376 0.670956 0.658641 Sb\n0.250000 0.868011 0.776587 Sb\n0.998624 0.170956 0.841359 Sb\n0.250000 0.631989 0.276587 Sb\n0.000000 0.500000 0.500000 Sb\n0.750000 0.131989 0.223413 Sb\n0.501376 0.170956 0.841359 Sb\n0.498624 0.670956 0.658641 Sb\n0.750000 0.368011 0.723413 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.001376 0.829044 0.158641 Sb\n0.998624 0.329044 0.341359 Sb\n0.498624 0.829044 0.158641 Sb\n0.501376 0.329044 0.341359 Sb\n0.500000 0.500000 0.500000 Sb\n0.250000 0.753225 0.926427 P\n0.250000 0.548870 0.130032 P\n0.750000 0.253225 0.573573 P\n0.250000 0.746775 0.426427 P\n0.750000 0.048870 0.369968 P\n0.750000 0.451130 0.869968 P\n0.750000 0.246775 0.073573 P\n0.250000 0.951130 0.630032 P\n0.750000 0.240217 0.646876 O\n0.948376 0.020240 0.186643 O\n0.750000 0.403888 0.347038 O\n0.546182 0.248619 0.256235 O\n0.927576 0.165070 0.054724 O\n0.750000 0.096112 0.847038 O\n0.051624 0.979760 0.813357 O\n0.074579 0.862248 0.617953 O\n0.750000 0.547596 0.469119 O\n0.750000 0.749801 0.665859 O\n0.250000 0.612074 0.955654 O\n0.953818 0.251381 0.756235 O\n0.448376 0.520240 0.313357 O\n0.750000 0.918324 0.409008 O\n0.927576 0.334930 0.554724 O\n0.452127 0.130986 0.931258 O\n0.046182 0.751381 0.743765 O\n0.948376 0.479760 0.686643 O\n0.047873 0.130986 0.931258 O\n0.046182 0.748619 0.243765 O\n0.952127 0.630986 0.568742 O\n0.074579 0.637752 0.117953 O\n0.250000 0.418324 0.090992 O\n0.574579 0.137752 0.382047 O\n0.546182 0.251381 0.756235 O\n0.250000 0.887926 0.455654 O\n0.250000 0.596112 0.652962 O\n0.750000 0.112074 0.544346 O\n0.250000 0.903888 0.152962 O\n0.427576 0.834930 0.945276 O\n0.750000 0.259783 0.146876 O\n0.750000 0.750199 0.165859 O\n0.427576 0.665070 0.445276 O\n0.453818 0.748619 0.243765 O\n0.250000 0.759783 0.353124 O\n0.250000 0.047596 0.030881 O\n0.425421 0.862248 0.617953 O\n0.925421 0.137752 0.382047 O\n0.072424 0.834930 0.945276 O\n0.551624 0.020240 0.186643 O\n0.250000 0.501704 0.200775 O\n0.453818 0.751381 0.743765 O\n0.750000 0.001704 0.299225 O\n0.547873 0.869014 0.068742 O\n0.750000 0.498296 0.799225 O\n0.750000 0.952404 0.969119 O\n0.952127 0.869014 0.068742 O\n0.047873 0.369014 0.431258 O\n0.750000 0.387926 0.044346 O\n0.547873 0.630986 0.568742 O\n0.250000 0.998296 0.700775 O\n0.425421 0.637752 0.117953 O\n0.448376 0.979760 0.813357 O\n0.250000 0.249801 0.834141 O\n0.925421 0.362248 0.882047 O\n0.250000 0.250199 0.334141 O\n0.572424 0.334930 0.554724 O\n0.551624 0.479760 0.686643 O\n0.953818 0.248619 0.256235 O\n0.051624 0.520240 0.313357 O\n0.072424 0.665070 0.445276 O\n0.250000 0.081676 0.590992 O\n0.250000 0.452404 0.530881 O\n0.572424 0.165070 0.054724 O\n0.452127 0.369014 0.431258 O\n0.574579 0.362248 0.882047 O\n0.750000 0.581676 0.909008 O\n0.250000 0.740217 0.853124 O\n","nsites":100,"nelements":4,"elements":["Ba","Sb","P","O"],"chemical_system":"Ba-O-P-Sb","density":4.820880461082502,"density_atomic":0.06624495872346328,"volume":1509.5488309902294,"volume_molar":9.090715544316613,"formula_full":"Ba8 Sb16 P8 O68","formula_reduced":"Ba2Sb4P2O17","formula_anonymous":"A2B2C4D17","energy":-706.56468766,"energy_per_atom":-7.0656468766,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-659.84868766,"band_gap":1.8893,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.058361,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.589000Z","spacegroup":62}]}