{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=40","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=38","results":[{"id":"mp-20740","created_at":"2022-09-04T14:46:09.930185Z","structure_string":"Tl8 Te6 Pb2\n1.0\n-4.498212 4.498212 6.745637\n4.498212 -4.498212 6.745637\n4.498212 4.498212 -6.745637\nTl Te Pb\n8 6 2\ndirect\n0.010771 0.510771 0.206386 Tl\n0.695614 0.195614 0.206386 Tl\n0.304386 0.804386 0.793614 Tl\n0.804386 0.010771 0.500000 Tl\n0.510771 0.304386 0.500000 Tl\n0.195614 0.989229 0.500000 Tl\n0.489229 0.695614 0.500000 Tl\n0.989229 0.489229 0.793614 Tl\n0.164315 0.335685 0.500000 Te\n0.664315 0.164315 0.828631 Te\n0.750000 0.750000 0.000000 Te\n0.250000 0.250000 0.000000 Te\n0.335685 0.835685 0.171369 Te\n0.835685 0.664315 0.500000 Te\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n","nsites":16,"nelements":3,"elements":["Tl","Te","Pb"],"chemical_system":"Pb-Te-Tl","density":8.561994464203837,"density_atomic":0.0293060431498709,"volume":545.9624800992789,"volume_molar":20.549143155228474,"formula_full":"Tl8 Te6 Pb2","formula_reduced":"Tl4Te3Pb","formula_anonymous":"AB3C4","energy":-53.00227979,"energy_per_atom":-3.312642486875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.47027979,"band_gap":0.1036999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0016233,"is_theoretical":false,"updated_at":"2021-11-28T01:37:17.372000Z","spacegroup":140},{"id":"mp-1200132","created_at":"2022-09-04T14:46:09.952322Z","structure_string":"Ho4 Si12 Ni20\n1.0\n0.000000 3.766651 0.000000\n0.000000 0.000000 6.692349\n18.623957 0.000000 0.000000\nHo Si Ni\n4 12 20\ndirect\n0.250000 0.622120 0.643558 Ho\n0.250000 0.877880 0.143558 Ho\n0.750000 0.377880 0.356442 Ho\n0.750000 0.122120 0.856442 Ho\n0.250000 0.412960 0.915440 Si\n0.250000 0.087040 0.415440 Si\n0.750000 0.587040 0.084560 Si\n0.750000 0.912960 0.584560 Si\n0.250000 0.121849 0.737285 Si\n0.250000 0.378151 0.237285 Si\n0.750000 0.878151 0.262715 Si\n0.750000 0.621849 0.762715 Si\n0.250000 0.846917 0.924405 Si\n0.250000 0.653083 0.424405 Si\n0.750000 0.153083 0.075595 Si\n0.750000 0.346917 0.575595 Si\n0.250000 0.814539 0.798743 Ni\n0.250000 0.685461 0.298743 Ni\n0.750000 0.185461 0.201257 Ni\n0.750000 0.314539 0.701257 Ni\n0.250000 0.131584 0.993806 Ni\n0.250000 0.368416 0.493806 Ni\n0.750000 0.868416 0.006194 Ni\n0.750000 0.631584 0.506194 Ni\n0.250000 0.881136 0.513849 Ni\n0.250000 0.618864 0.013849 Ni\n0.750000 0.118864 0.486151 Ni\n0.750000 0.381136 0.986151 Ni\n0.250000 0.144177 0.613902 Ni\n0.250000 0.355823 0.113902 Ni\n0.750000 0.855823 0.386098 Ni\n0.750000 0.644177 0.886098 Ni\n0.250000 0.429297 0.794751 Ni\n0.250000 0.070703 0.294751 Ni\n0.750000 0.570703 0.205249 Ni\n0.750000 0.929297 0.705249 Ni\n","nsites":36,"nelements":3,"elements":["Ho","Si","Ni"],"chemical_system":"Ho-Ni-Si","density":7.677609687041994,"density_atomic":0.07668255542090543,"volume":469.4679226898269,"volume_molar":7.853338646508152,"formula_full":"Ho4 Si12 Ni20","formula_reduced":"HoSi3Ni5","formula_anonymous":"AB3C5","energy":-224.04376297,"energy_per_atom":-6.223437860277778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.89576297,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0035693,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.207000Z","spacegroup":62},{"id":"mp-29356","created_at":"2022-09-04T14:46:09.962643Z","structure_string":"Na4 Ti8 O16\n1.0\n2.966857 0.000000 0.000000\n0.000000 9.345756 0.000000\n0.000000 0.000000 10.855622\nNa Ti O\n4 8 16\ndirect\n0.250000 0.742839 0.153570 Na\n0.750000 0.257161 0.846430 Na\n0.250000 0.242839 0.346430 Na\n0.750000 0.757161 0.653570 Na\n0.750000 0.936162 0.889272 Ti\n0.250000 0.063838 0.110728 Ti\n0.750000 0.436162 0.610728 Ti\n0.250000 0.563838 0.389272 Ti\n0.250000 0.581546 0.896903 Ti\n0.750000 0.418454 0.103097 Ti\n0.250000 0.081546 0.603097 Ti\n0.750000 0.918454 0.396903 Ti\n0.750000 0.920912 0.070897 O\n0.250000 0.079088 0.929103 O\n0.750000 0.420912 0.429103 O\n0.250000 0.579088 0.570897 O\n0.750000 0.520582 0.781813 O\n0.250000 0.479418 0.218187 O\n0.750000 0.020582 0.718187 O\n0.250000 0.979418 0.281813 O\n0.750000 0.613040 0.021423 O\n0.250000 0.386960 0.978577 O\n0.750000 0.113040 0.478577 O\n0.250000 0.886960 0.521423 O\n0.250000 0.791445 0.850961 O\n0.750000 0.208555 0.149039 O\n0.250000 0.291445 0.649039 O\n0.750000 0.708555 0.350961 O\n","nsites":28,"nelements":3,"elements":["Na","Ti","O"],"chemical_system":"Na-O-Ti","density":4.0321127239166685,"density_atomic":0.09302341232106578,"volume":300.9994935829634,"volume_molar":6.473790425161865,"formula_full":"Na4 Ti8 O16","formula_reduced":"NaTi2O4","formula_anonymous":"AB2C4","energy":-235.53220249999995,"energy_per_atom":-8.411864374999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.5402025,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9988335,"is_theoretical":false,"updated_at":"2021-11-28T01:37:17.944000Z","spacegroup":62},{"id":"mp-1200503","created_at":"2022-09-04T14:46:10.001654Z","structure_string":"Pd4 S8 O28\n1.0\n5.137370 0.000000 0.000000\n0.000000 13.067208 0.000000\n-4.936977 0.000000 8.218667\nPd S O\n4 8 28\ndirect\n0.368208 0.349937 0.167863 Pd\n0.368208 0.150063 0.667863 Pd\n0.631792 0.650063 0.832137 Pd\n0.631792 0.849937 0.332137 Pd\n0.773391 0.312830 0.581242 S\n0.773391 0.187170 0.081242 S\n0.226609 0.687170 0.418758 S\n0.226609 0.812830 0.918758 S\n0.868991 0.523311 0.194594 S\n0.868991 0.976689 0.694594 S\n0.131009 0.476689 0.805406 S\n0.131009 0.023311 0.305406 S\n0.737916 0.254493 0.700731 O\n0.737916 0.245507 0.200731 O\n0.262084 0.745507 0.299269 O\n0.262084 0.754493 0.799269 O\n0.044751 0.287643 0.575524 O\n0.044751 0.212357 0.075524 O\n0.955249 0.712357 0.424476 O\n0.955249 0.787643 0.924476 O\n0.686397 0.485166 0.261409 O\n0.686397 0.014834 0.761409 O\n0.313603 0.514834 0.738591 O\n0.313603 0.985166 0.238591 O\n0.728071 0.610449 0.084810 O\n0.728071 0.889551 0.584810 O\n0.271929 0.389551 0.915190 O\n0.271929 0.110449 0.415190 O\n0.979546 0.443924 0.132042 O\n0.979546 0.056076 0.632042 O\n0.020454 0.556076 0.867958 O\n0.020454 0.943924 0.367958 O\n0.180095 0.566218 0.354872 O\n0.180095 0.933782 0.854872 O\n0.819905 0.433782 0.645128 O\n0.819905 0.066218 0.145128 O\n0.491529 0.322087 0.424797 O\n0.491529 0.177913 0.924797 O\n0.508471 0.677913 0.575203 O\n0.508471 0.822087 0.075203 O\n","nsites":40,"nelements":3,"elements":["Pd","S","O"],"chemical_system":"O-Pd-S","density":3.401519077533365,"density_atomic":0.07249949101989929,"volume":551.7280112907414,"volume_molar":8.306459363069285,"formula_full":"Pd4 S8 O28","formula_reduced":"PdS2O7","formula_anonymous":"AB2C7","energy":-250.36082868,"energy_per_atom":-6.259020717,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-231.12482868,"band_gap":0.6903999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.137075,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.820000Z","spacegroup":14},{"id":"mp-1199516","created_at":"2022-09-04T14:46:07.745139Z","structure_string":"Na36 H16 S16 Br4 O80\n1.0\n15.113472 0.000000 0.000000\n0.000000 15.113472 0.000000\n0.000000 0.000000 8.611508\nNa H S Br O\n36 16 16 4 80\ndirect\n0.898186 0.876576 0.184472 Na\n0.101814 0.123424 0.184472 Na\n0.623424 0.398186 0.184472 Na\n0.376576 0.601814 0.184472 Na\n0.601814 0.623424 0.815528 Na\n0.398186 0.376576 0.815528 Na\n0.876576 0.101814 0.815528 Na\n0.123424 0.898186 0.815528 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.877404 0.858800 0.795028 Na\n0.122596 0.141200 0.795028 Na\n0.641200 0.377404 0.795028 Na\n0.358800 0.622596 0.795028 Na\n0.622596 0.641200 0.204972 Na\n0.377404 0.358800 0.204972 Na\n0.858800 0.122596 0.204972 Na\n0.141200 0.877404 0.204972 Na\n0.604200 0.874902 0.312737 Na\n0.395800 0.125098 0.312737 Na\n0.625098 0.104200 0.312737 Na\n0.374902 0.895800 0.312737 Na\n0.895800 0.625098 0.687263 Na\n0.104200 0.374902 0.687263 Na\n0.874902 0.395800 0.687263 Na\n0.125098 0.604200 0.687263 Na\n0.500000 0.000000 0.980479 Na\n0.000000 0.500000 0.019521 Na\n0.620543 0.861153 0.701099 Na\n0.379457 0.138847 0.701099 Na\n0.638847 0.120543 0.701099 Na\n0.361153 0.879457 0.701099 Na\n0.879457 0.638847 0.298901 Na\n0.120543 0.361153 0.298901 Na\n0.861153 0.379457 0.298901 Na\n0.138847 0.620543 0.298901 Na\n0.775650 0.815821 0.381702 H\n0.224350 0.184179 0.381702 H\n0.684179 0.275650 0.381702 H\n0.315821 0.724350 0.381702 H\n0.724350 0.684179 0.618298 H\n0.275650 0.315821 0.618298 H\n0.815821 0.224350 0.618298 H\n0.184179 0.775650 0.618298 H\n0.726902 0.814192 0.112250 H\n0.273098 0.185808 0.112250 H\n0.685808 0.226902 0.112250 H\n0.314192 0.773098 0.112250 H\n0.773098 0.685808 0.887750 H\n0.226902 0.314192 0.887750 H\n0.814192 0.273098 0.887750 H\n0.185808 0.726902 0.887750 H\n0.790306 0.984725 0.496728 S\n0.209694 0.015275 0.496728 S\n0.515275 0.290306 0.496728 S\n0.484725 0.709694 0.496728 S\n0.709694 0.515275 0.503272 S\n0.290306 0.484725 0.503272 S\n0.984725 0.209694 0.503272 S\n0.015275 0.790306 0.503272 S\n0.709848 0.984651 0.000132 S\n0.290152 0.015349 0.000132 S\n0.515349 0.209848 0.000132 S\n0.484651 0.790152 0.000132 S\n0.790152 0.515349 0.999868 S\n0.209848 0.484651 0.999868 S\n0.984651 0.290152 0.999868 S\n0.015349 0.709848 0.999868 S\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.507670 Br\n0.000000 0.500000 0.492330 Br\n0.791939 0.774197 0.294549 O\n0.208061 0.225803 0.294549 O\n0.725803 0.291939 0.294549 O\n0.274197 0.708061 0.294549 O\n0.708061 0.725803 0.705451 O\n0.291939 0.274197 0.705451 O\n0.774197 0.208061 0.705451 O\n0.225803 0.791939 0.705451 O\n0.710582 0.773979 0.201304 O\n0.289418 0.226021 0.201304 O\n0.726021 0.210582 0.201304 O\n0.273979 0.789418 0.201304 O\n0.789418 0.726021 0.798696 O\n0.210582 0.273979 0.798696 O\n0.773979 0.289418 0.798696 O\n0.226021 0.710582 0.798696 O\n0.733205 0.064646 0.497311 O\n0.266795 0.935354 0.497311 O\n0.435354 0.233205 0.497311 O\n0.564646 0.766795 0.497311 O\n0.766795 0.435354 0.502689 O\n0.233205 0.564646 0.502689 O\n0.064646 0.266795 0.502689 O\n0.935354 0.733205 0.502689 O\n0.846609 0.983172 0.639724 O\n0.153391 0.016828 0.639724 O\n0.516828 0.346609 0.639724 O\n0.483172 0.653391 0.639724 O\n0.653391 0.516828 0.360276 O\n0.346609 0.483172 0.360276 O\n0.983172 0.153391 0.360276 O\n0.016828 0.846609 0.360276 O\n0.734173 0.902371 0.491710 O\n0.265827 0.097629 0.491710 O\n0.597629 0.234173 0.491710 O\n0.402371 0.765827 0.491710 O\n0.765827 0.597629 0.508290 O\n0.234173 0.402371 0.508290 O\n0.902371 0.265827 0.508290 O\n0.097629 0.734173 0.508290 O\n0.850067 0.986830 0.358075 O\n0.149933 0.013170 0.358075 O\n0.513170 0.350067 0.358075 O\n0.486830 0.649933 0.358075 O\n0.649933 0.513170 0.641925 O\n0.350067 0.486830 0.641925 O\n0.986830 0.149933 0.641925 O\n0.013170 0.850067 0.641925 O\n0.767288 0.064428 0.000301 O\n0.232712 0.935572 0.000301 O\n0.435572 0.267288 0.000301 O\n0.564428 0.732712 0.000301 O\n0.732712 0.435572 0.999699 O\n0.267288 0.564428 0.999699 O\n0.064428 0.232712 0.999699 O\n0.935572 0.767288 0.999699 O\n0.652790 0.985184 0.857869 O\n0.347210 0.014816 0.857869 O\n0.514816 0.152790 0.857869 O\n0.485184 0.847210 0.857869 O\n0.847210 0.514816 0.142131 O\n0.152790 0.485184 0.142131 O\n0.985184 0.347210 0.142131 O\n0.014816 0.652790 0.142131 O\n0.765831 0.902138 0.001527 O\n0.234169 0.097862 0.001527 O\n0.597862 0.265831 0.001527 O\n0.402138 0.734169 0.001527 O\n0.734169 0.597862 0.998473 O\n0.265831 0.402138 0.998473 O\n0.902138 0.234169 0.998473 O\n0.097862 0.765831 0.998473 O\n0.650893 0.985203 0.139543 O\n0.349107 0.014797 0.139543 O\n0.514797 0.150893 0.139543 O\n0.485203 0.849107 0.139543 O\n0.849107 0.514797 0.860457 O\n0.150893 0.485203 0.860457 O\n0.985203 0.349107 0.860457 O\n0.014797 0.650893 0.860457 O\n","nsites":152,"nelements":5,"elements":["Na","H","S","Br","O"],"chemical_system":"Br-H-Na-O-S","density":2.495742090343872,"density_atomic":0.0772744436641733,"volume":1967.0151319442195,"volume_molar":7.793185527380305,"formula_full":"Na36 H16 S16 Br4 O80","formula_reduced":"Na9H4S4BrO20","formula_anonymous":"AB4C4D9E20","energy":-862.2667795899999,"energy_per_atom":-5.672807760460526,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-805.1707795900002,"band_gap":4.452299999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2556682,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.517000Z","spacegroup":85},{"id":"mp-1105194","created_at":"2022-09-04T14:46:07.765607Z","structure_string":"Ho5 Mo2 O12\n1.0\n2.995277 6.161147 0.000000\n-2.995277 6.161147 0.000000\n0.000000 2.182557 6.978258\nHo Mo O\n5 2 12\ndirect\n0.300162 0.300162 0.363880 Ho\n0.699838 0.699838 0.636120 Ho\n0.308975 0.308975 0.822870 Ho\n0.691025 0.691025 0.177130 Ho\n0.000000 0.000000 0.500000 Ho\n0.752742 0.247258 0.000000 Mo\n0.247258 0.752742 0.000000 Mo\n0.899252 0.433996 0.913087 O\n0.433996 0.899252 0.913087 O\n0.100748 0.566004 0.086913 O\n0.566004 0.100748 0.086913 O\n0.096456 0.597159 0.572411 O\n0.597159 0.096456 0.572411 O\n0.903544 0.402841 0.427589 O\n0.402841 0.903544 0.427589 O\n0.996539 0.996539 0.813181 O\n0.003461 0.003461 0.186819 O\n0.498588 0.498588 0.802658 O\n0.501412 0.501412 0.197342 O\n","nsites":19,"nelements":3,"elements":["Ho","Mo","O"],"chemical_system":"Ho-Mo-O","density":7.791641110454926,"density_atomic":0.07376970056713586,"volume":257.5583180347682,"volume_molar":8.163433921653793,"formula_full":"Ho5 Mo2 O12","formula_reduced":"Ho5(MoO6)2","formula_anonymous":"A2B5C12","energy":-167.47239814000002,"energy_per_atom":-8.814336744210527,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-152.82439814,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9998224,"is_theoretical":false,"updated_at":"2021-11-28T01:37:24.695000Z","spacegroup":12},{"id":"mp-680415","created_at":"2022-09-04T14:46:06.414489Z","structure_string":"Os6 C20 Br4 O20\n1.0\n4.140032 8.377293 0.000000\n-4.140032 8.377293 0.000000\n0.000000 3.430616 13.941408\nOs C Br O\n6 20 4 20\ndirect\n0.779082 0.213615 0.002021 Os\n0.148664 0.646420 0.355177 Os\n0.213615 0.779082 0.502021 Os\n0.751063 0.436554 0.812270 Os\n0.646420 0.148664 0.855177 Os\n0.436554 0.751063 0.312270 Os\n0.526997 0.420321 0.027415 C\n0.643271 0.634440 0.376773 C\n0.985011 0.348118 0.836219 C\n0.022277 0.019793 0.951987 C\n0.475614 0.163072 0.959523 C\n0.348118 0.985011 0.336219 C\n0.727231 0.094377 0.118741 C\n0.163072 0.475614 0.459523 C\n0.873688 0.310989 0.052179 C\n0.019793 0.022277 0.451987 C\n0.903267 0.818857 0.401292 C\n0.818857 0.903267 0.901292 C\n0.612149 0.104737 0.204525 C\n0.750534 0.566433 0.689438 C\n0.634440 0.643271 0.876773 C\n0.420321 0.526997 0.527415 C\n0.310989 0.873688 0.552179 C\n0.094377 0.727231 0.618741 C\n0.566433 0.750534 0.189438 C\n0.104737 0.612149 0.704525 C\n0.498093 0.441837 0.298151 Br\n0.152723 0.886564 0.224379 Br\n0.886564 0.152723 0.724379 Br\n0.441837 0.498093 0.798151 Br\n0.751721 0.922490 0.427443 O\n0.758739 0.644332 0.616190 O\n0.943798 0.784879 0.689974 O\n0.912104 0.167400 0.418606 O\n0.644332 0.758739 0.116190 O\n0.106863 0.563144 0.266089 O\n0.774540 0.560984 0.413351 O\n0.560984 0.774540 0.913351 O\n0.922490 0.751721 0.927443 O\n0.289857 0.129968 0.350157 O\n0.377485 0.539933 0.045332 O\n0.129968 0.289857 0.850157 O\n0.166134 0.372629 0.522368 O\n0.372629 0.166134 0.022368 O\n0.539933 0.377485 0.545332 O\n0.563144 0.106863 0.766089 O\n0.930007 0.362403 0.090400 O\n0.784879 0.943798 0.189974 O\n0.167400 0.912104 0.918606 O\n0.362403 0.930007 0.590400 O\n","nsites":50,"nelements":4,"elements":["Os","C","Br","O"],"chemical_system":"Br-C-O-Os","density":3.4706747892713747,"density_atomic":0.051704217301814216,"volume":967.0391045305618,"volume_molar":11.647291215814795,"formula_full":"Os6 C20 Br4 O20","formula_reduced":"Os3C10(BrO5)2","formula_anonymous":"A2B3C10D10","energy":-390.95743601,"energy_per_atom":-7.819148720199999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-375.08143601,"band_gap":0.2111,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9982514,"is_theoretical":false,"updated_at":"2021-11-28T01:37:16.671000Z","spacegroup":9},{"id":"mp-728442","created_at":"2022-09-04T14:46:10.000010Z","structure_string":"Zr4 As8 O36\n1.0\n5.559277 0.000000 0.000000\n0.000000 9.444007 0.000000\n0.000000 6.254565 15.850593\nZr As O\n4 8 36\ndirect\n0.221992 0.736225 0.985007 Zr\n0.721992 0.263775 0.514993 Zr\n0.778008 0.263775 0.014993 Zr\n0.278008 0.736225 0.485007 Zr\n0.268308 0.016741 0.094717 As\n0.768308 0.983259 0.405283 As\n0.731692 0.983259 0.905283 As\n0.231692 0.016741 0.594717 As\n0.774515 0.541013 0.612836 As\n0.274515 0.458987 0.887164 As\n0.225485 0.458987 0.387164 As\n0.725485 0.541013 0.112836 As\n0.333333 0.887139 0.052850 O\n0.833333 0.112861 0.447150 O\n0.666667 0.112861 0.947150 O\n0.166667 0.887139 0.552850 O\n0.980268 0.059912 0.104827 O\n0.480268 0.940088 0.395173 O\n0.019732 0.940088 0.895173 O\n0.519732 0.059912 0.604827 O\n0.483432 0.138256 0.098909 O\n0.983432 0.861744 0.401091 O\n0.516568 0.861744 0.901091 O\n0.016568 0.138256 0.598909 O\n0.323285 0.861942 0.226066 O\n0.823285 0.138058 0.273934 O\n0.676715 0.138058 0.773934 O\n0.176715 0.861942 0.726066 O\n0.592341 0.691853 0.551303 O\n0.092341 0.308147 0.948697 O\n0.407659 0.308147 0.448697 O\n0.907659 0.691853 0.051303 O\n0.055913 0.584925 0.565425 O\n0.555913 0.415075 0.934575 O\n0.944087 0.415075 0.434575 O\n0.444087 0.584925 0.065425 O\n0.774950 0.510464 0.715254 O\n0.274950 0.489536 0.784746 O\n0.225050 0.489536 0.284746 O\n0.725050 0.510464 0.215254 O\n0.326513 0.612966 0.411586 O\n0.826513 0.387034 0.088414 O\n0.673487 0.387034 0.588414 O\n0.173487 0.612966 0.911586 O\n0.984568 0.788471 0.739425 O\n0.484568 0.211529 0.760575 O\n0.015432 0.211529 0.260575 O\n0.515432 0.788471 0.239425 O\n","nsites":48,"nelements":3,"elements":["Zr","As","O"],"chemical_system":"As-O-Zr","density":3.0734021906964126,"density_atomic":0.0576794497221868,"volume":832.1854704091685,"volume_molar":10.440704252564224,"formula_full":"Zr4 As8 O36","formula_reduced":"ZrAs2O9","formula_anonymous":"AB2C9","energy":-319.45876847,"energy_per_atom":-6.655391009791667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.66276847,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1920478,"is_theoretical":false,"updated_at":"2021-11-28T01:37:16.877000Z","spacegroup":14},{"id":"mp-554669","created_at":"2022-09-04T14:46:11.812248Z","structure_string":"Ba3 Ta2 Cd1 O9\n1.0\n2.976029 -5.154634 0.000000\n2.976029 5.154634 0.000000\n0.000000 0.000000 7.364791\nBa Ta Cd O\n3 2 1 9\ndirect\n0.666667 0.333333 0.335027 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.664973 Ba\n0.333333 0.666667 0.167672 Ta\n0.666667 0.333333 0.832328 Ta\n0.000000 0.000000 0.500000 Cd\n0.353773 0.176887 0.687569 O\n0.823113 0.646227 0.687569 O\n0.176887 0.353773 0.312431 O\n0.000000 0.500000 0.000000 O\n0.176887 0.823113 0.312431 O\n0.646227 0.823113 0.312431 O\n0.823113 0.176887 0.687569 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":15,"nelements":4,"elements":["Ba","Ta","Cd","O"],"chemical_system":"Ba-Cd-O-Ta","density":7.571465471423856,"density_atomic":0.06638437084978051,"volume":225.9567998910936,"volume_molar":9.071624364155456,"formula_full":"Ba3 Ta2 Cd1 O9","formula_reduced":"Ba3Ta2CdO9","formula_anonymous":"AB2C3D9","energy":-122.48668927,"energy_per_atom":-8.165779284666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-116.30368927,"band_gap":3.4856,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012339,"is_theoretical":false,"updated_at":"2021-11-28T01:37:20.714000Z","spacegroup":164},{"id":"mp-1095611","created_at":"2022-09-04T14:46:07.803278Z","structure_string":"I2 N2 O8\n1.0\n-4.088782 4.088782 8.752762\n4.088782 -4.088782 8.752762\n4.088782 4.088782 -8.752762\nI N O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.966203 0.400234 0.757005 O\n0.643229 0.209198 0.242995 O\n0.959198 0.216203 0.065969 O\n0.150234 0.893229 0.934031 O\n0.783797 0.849766 0.742995 O\n0.106771 0.040802 0.257005 O\n0.790802 0.033797 0.434031 O\n0.599766 0.356771 0.565969 O\n","nsites":12,"nelements":3,"elements":["I","N","O"],"chemical_system":"I-N-O","density":1.1626436300922882,"density_atomic":0.02050162205322711,"volume":585.3195405146545,"volume_molar":29.373972187981433,"formula_full":"I2 N2 O8","formula_reduced":"INO4","formula_anonymous":"ABC4","energy":-50.21561310999999,"energy_per_atom":-4.184634425833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.71961311,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.8275109,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.186000Z","spacegroup":88},{"id":"mp-1180658","created_at":"2022-09-04T14:46:07.093435Z","structure_string":"K4 Ti4 O12\n1.0\n2.899327 -5.021782 0.000000\n2.899327 5.021782 0.000000\n0.000000 0.000000 9.652997\nK Ti O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.333333 0.666667 0.406049 Ti\n0.666667 0.333333 0.593951 Ti\n0.666667 0.333333 0.906049 Ti\n0.333333 0.666667 0.093951 Ti\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.195168 0.804832 0.250000 O\n0.195168 0.390337 0.250000 O\n0.609663 0.804832 0.250000 O\n0.804832 0.195168 0.750000 O\n0.804832 0.609663 0.750000 O\n0.390337 0.195168 0.750000 O\n","nsites":20,"nelements":3,"elements":["K","Ti","O"],"chemical_system":"K-O-Ti","density":3.1891738806330494,"density_atomic":0.07115128914085929,"volume":281.0911824858956,"volume_molar":8.463853336624549,"formula_full":"K4 Ti4 O12","formula_reduced":"KTiO3","formula_anonymous":"ABC3","energy":-148.53379217,"energy_per_atom":-7.4266896085,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.28979217,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9827856,"is_theoretical":false,"updated_at":"2021-11-28T01:37:21.067000Z","spacegroup":194},{"id":"mp-27290","created_at":"2022-09-04T14:46:10.306181Z","structure_string":"Sb4 Xe2 F28\n1.0\n8.228275 -0.010695 0.105420\n3.172352 7.182053 3.243776\n-0.044818 0.050275 9.813778\nSb Xe F\n4 2 28\ndirect\n0.794216 0.130719 0.229264 Sb\n0.205784 0.869281 0.770736 Sb\n0.491024 0.834793 0.291569 Sb\n0.508976 0.165207 0.708431 Sb\n0.807665 0.553280 0.741141 Xe\n0.192335 0.446720 0.258859 Xe\n0.877825 0.947898 0.428393 F\n0.122175 0.052102 0.571607 F\n0.589475 0.268573 0.294347 F\n0.410525 0.731427 0.705653 F\n0.654749 0.653600 0.235685 F\n0.345251 0.346400 0.764315 F\n0.351186 0.022801 0.783151 F\n0.648814 0.977199 0.216849 F\n0.348977 0.289546 0.514223 F\n0.651023 0.710454 0.485777 F\n0.635986 0.979254 0.639287 F\n0.364014 0.020746 0.360713 F\n0.317135 0.709017 0.972173 F\n0.682865 0.290983 0.027827 F\n0.649154 0.022329 0.899513 F\n0.350846 0.977671 0.100487 F\n0.024403 0.023416 0.839215 F\n0.975597 0.976584 0.160785 F\n0.078293 0.728226 0.758787 F\n0.921707 0.271774 0.241213 F\n0.644555 0.307707 0.630387 F\n0.355445 0.692293 0.369613 F\n0.995376 0.628532 0.094337 F\n0.004624 0.371468 0.905663 F\n0.042674 0.590544 0.366739 F\n0.957326 0.409456 0.633261 F\n0.280943 0.354048 0.102277 F\n0.719057 0.645952 0.897723 F\n","nsites":34,"nelements":3,"elements":["Sb","Xe","F"],"chemical_system":"F-Sb-Xe","density":3.675518076158219,"density_atomic":0.05872218733730378,"volume":578.9975057417728,"volume_molar":10.255307291958424,"formula_full":"Sb4 Xe2 F28","formula_reduced":"Sb2XeF14","formula_anonymous":"AB2C14","energy":-140.77412995,"energy_per_atom":-4.140415586764706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.83812995,"band_gap":1.9814,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001718,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.514000Z","spacegroup":2}]}