{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10208","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10206","results":[{"id":"mp-1348043","created_at":"2022-09-04T14:42:01.994285Z","structure_string":"Mg4 Ta2 V2 O12\n1.0\n7.555116 0.000000 0.000000\n0.000000 5.222228 0.000000\n0.000000 0.028908 5.444908\nMg Ta V O\n4 2 2 12\ndirect\n0.750000 0.995779 0.041975 Mg\n0.750000 0.516784 0.565092 Mg\n0.250000 0.483216 0.434908 Mg\n0.250000 0.004221 0.958025 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.430713 0.171581 0.188684 O\n0.569222 0.686830 0.321131 O\n0.569287 0.828419 0.811316 O\n0.069222 0.313170 0.678869 O\n0.250000 0.864240 0.556793 O\n0.430778 0.313170 0.678869 O\n0.930778 0.686830 0.321131 O\n0.069287 0.171581 0.188684 O\n0.750000 0.382389 0.941868 O\n0.930713 0.828419 0.811316 O\n0.250000 0.617611 0.058132 O\n0.750000 0.135760 0.443207 O\n","nsites":20,"nelements":4,"elements":["Mg","Ta","V","O"],"chemical_system":"Mg-O-Ta-V","density":5.820384747436591,"density_atomic":0.09309845714215742,"volume":214.82633132642405,"volume_molar":6.468572031010616,"formula_full":"Mg4 Ta2 V2 O12","formula_reduced":"Mg2TaVO6","formula_anonymous":"ABC2D6","energy":-167.40704698000002,"energy_per_atom":-8.370352349000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-155.76304698,"band_gap":1.5259999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0004876,"is_theoretical":true,"updated_at":"2021-11-28T01:35:31.727000Z","spacegroup":11},{"id":"mp-1001788","created_at":"2022-09-04T14:42:02.035472Z","structure_string":"Zr1 B6\n1.0\n4.058774 0.000000 0.000000\n0.000000 4.058774 0.000000\n0.000000 0.000000 4.058774\nZr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.197614 0.500000 0.500000 B\n0.500000 0.500000 0.802386 B\n0.500000 0.500000 0.197614 B\n0.500000 0.197614 0.500000 B\n0.500000 0.802386 0.500000 B\n0.802386 0.500000 0.500000 B\n","nsites":7,"nelements":2,"elements":["Zr","B"],"chemical_system":"B-Zr","density":3.876498042977305,"density_atomic":0.10469198420859076,"volume":66.86280762482289,"volume_molar":5.7522462732212105,"formula_full":"Zr1 B6","formula_reduced":"ZrB6","formula_anonymous":"AB6","energy":-48.77019037,"energy_per_atom":-6.967170052857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.77019037,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0068807,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.670000Z","spacegroup":221},{"id":"mp-1007730","created_at":"2022-09-04T14:42:02.055828Z","structure_string":"Hf1 Al3\n1.0\n4.093601 0.000000 0.000000\n0.000000 4.093601 0.000000\n0.000000 0.000000 4.093601\nHf Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n","nsites":4,"nelements":2,"elements":["Hf","Al"],"chemical_system":"Al-Hf","density":6.280012235545494,"density_atomic":0.058310056356090496,"volume":68.59880181855114,"volume_molar":10.327791012966474,"formula_full":"Hf1 Al3","formula_reduced":"HfAl3","formula_anonymous":"AB3","energy":-22.68221549,"energy_per_atom":-5.6705538725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.68221549,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030637,"is_theoretical":true,"updated_at":"2021-11-28T01:35:27.519000Z","spacegroup":221},{"id":"mp-1594","created_at":"2022-09-04T14:42:02.130436Z","structure_string":"Ni4 Ge2\n1.0\n2.004410 -3.471741 0.000000\n2.004410 3.471741 0.000000\n0.000000 0.000000 5.093227\nNi Ge\n4 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n","nsites":6,"nelements":2,"elements":["Ni","Ge"],"chemical_system":"Ge-Ni","density":8.903013680145172,"density_atomic":0.08464364224714847,"volume":70.88541845211218,"volume_molar":7.1146994625020135,"formula_full":"Ni4 Ge2","formula_reduced":"Ni2Ge","formula_anonymous":"AB2","energy":-34.01517807,"energy_per_atom":-5.669196345,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.01517807,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001969,"is_theoretical":false,"updated_at":"2021-11-28T01:35:36.115000Z","spacegroup":194},{"id":"mp-1196074","created_at":"2022-09-04T14:42:02.148654Z","structure_string":"Zn1 Fe2 H28 S4 O30\n1.0\n-6.377967 0.000000 0.000000\n1.183640 6.403514 0.000000\n-0.006813 -1.190593 -15.511887\nZn Fe H S O\n1 2 28 4 30\ndirect\n0.000000 0.000000 0.000000 Zn\n0.593358 0.336268 0.679859 Fe\n0.406642 0.663732 0.320141 Fe\n0.799196 0.339073 0.989344 H\n0.200804 0.660927 0.010656 H\n0.848214 0.258700 0.892703 H\n0.151786 0.741300 0.107297 H\n0.323119 0.263416 0.936930 H\n0.676881 0.736584 0.063070 H\n0.371328 0.034926 0.907653 H\n0.628672 0.965074 0.092347 H\n0.239542 0.184541 0.139073 H\n0.760458 0.815459 0.860927 H\n0.009796 0.249674 0.156889 H\n0.990204 0.750326 0.843111 H\n0.967889 0.377115 0.760051 H\n0.032111 0.622885 0.239949 H\n0.902889 0.136524 0.720473 H\n0.097111 0.863476 0.279527 H\n0.464306 0.953720 0.745321 H\n0.535694 0.046280 0.254679 H\n0.279906 0.003899 0.684405 H\n0.720094 0.996101 0.315595 H\n0.792582 0.282667 0.522890 H\n0.207418 0.717333 0.477110 H\n0.718325 0.061009 0.561217 H\n0.281675 0.938991 0.438783 H\n0.302839 0.304988 0.550466 H\n0.697161 0.695012 0.449534 H\n0.246176 0.487308 0.616209 H\n0.753824 0.512692 0.383791 H\n0.360343 0.594751 0.833957 S\n0.639657 0.405249 0.166043 S\n0.910274 0.761754 0.613338 S\n0.089726 0.238246 0.386662 S\n0.479138 0.436381 0.789522 O\n0.520862 0.563619 0.210478 O\n0.154655 0.584680 0.787397 O\n0.845345 0.415320 0.212603 O\n0.488510 0.810903 0.830137 O\n0.511490 0.189097 0.169863 O\n0.332928 0.539705 0.923620 O\n0.667072 0.460295 0.076380 O\n0.763791 0.618125 0.668227 O\n0.236209 0.381875 0.331773 O\n0.075835 0.652086 0.575649 O\n0.924165 0.347914 0.424351 O\n0.778725 0.826473 0.544597 O\n0.221275 0.173527 0.455403 O\n0.008670 0.948238 0.670211 O\n0.991330 0.051762 0.329789 O\n0.888850 0.259516 0.953149 O\n0.111150 0.740484 0.046851 O\n0.305663 0.116405 0.952032 O\n0.694337 0.883595 0.047968 O\n0.092105 0.170339 0.117218 O\n0.907895 0.829661 0.882782 O\n0.844131 0.257434 0.749049 O\n0.155869 0.742566 0.250951 O\n0.437042 0.036620 0.696088 O\n0.562958 0.963380 0.303912 O\n0.700897 0.211785 0.567532 O\n0.299103 0.788215 0.432468 O\n0.335144 0.377247 0.609374 O\n0.664856 0.622753 0.390626 O\n","nsites":65,"nelements":5,"elements":["Zn","Fe","H","S","O"],"chemical_system":"Fe-H-O-S-Zn","density":2.1324320135021626,"density_atomic":0.10260017300276963,"volume":633.5271968619912,"volume_molar":5.8695230073709865,"formula_full":"Zn1 Fe2 H28 S4 O30","formula_reduced":"ZnFe2H28(S2O15)2","formula_anonymous":"AB2C4D28E30","energy":-374.22162663,"energy_per_atom":-5.757255794307692,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-349.09962663,"band_gap":1.6923,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9995037,"is_theoretical":false,"updated_at":"2021-11-28T01:35:32.820000Z","spacegroup":2},{"id":"mp-1235432","created_at":"2022-09-04T14:42:02.206578Z","structure_string":"Li1 Yb4 Ti2 O10\n1.0\n0.293078 5.084541 -0.405202\n-5.776046 2.218677 0.136803\n-3.318105 -0.678006 7.523614\nLi Yb Ti O\n1 4 2 10\ndirect\n0.568225 0.266855 0.015306 Li\n0.732791 0.658032 0.771820 Yb\n0.688734 0.750019 0.289194 Yb\n0.295724 0.276042 0.684914 Yb\n0.204358 0.326492 0.229468 Yb\n0.963548 0.014001 0.489110 Ti\n0.060657 0.978707 0.958601 Ti\n0.849413 0.739126 0.027531 O\n0.411038 0.922235 0.474744 O\n0.008415 0.674710 0.586581 O\n0.714684 0.279220 0.825825 O\n0.282672 0.680020 0.193183 O\n0.962200 0.336353 0.435884 O\n0.553892 0.077158 0.529848 O\n0.197106 0.915284 0.783133 O\n0.262314 0.171034 0.009070 O\n0.812980 0.094713 0.249358 O\n","nsites":17,"nelements":4,"elements":["Li","Yb","Ti","O"],"chemical_system":"Li-O-Ti-Yb","density":7.239897254724648,"density_atomic":0.07762589597784114,"volume":218.99908253365308,"volume_molar":7.757901772520684,"formula_full":"Li1 Yb4 Ti2 O10","formula_reduced":"LiYb4Ti2O10","formula_anonymous":"AB2C4D10","energy":-124.61680461,"energy_per_atom":-7.330400271176471,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.96680461,"band_gap":0.8053,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0001926,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.501000Z","spacegroup":1},{"id":"mp-30885","created_at":"2022-09-04T14:42:02.253024Z","structure_string":"Y1 Zn5\n1.0\n2.657980 -4.603756 0.000000\n2.657980 4.603756 0.000000\n0.000000 0.000000 4.228259\nY Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n","nsites":6,"nelements":2,"elements":["Y","Zn"],"chemical_system":"Y-Zn","density":6.674758073577587,"density_atomic":0.05798233037185282,"volume":103.47980085520442,"volume_molar":10.386165442780156,"formula_full":"Y1 Zn5","formula_reduced":"YZn5","formula_anonymous":"AB5","energy":-14.53925147,"energy_per_atom":-2.4232085783333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.53925147,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011563,"is_theoretical":false,"updated_at":"2021-11-28T01:35:38.050000Z","spacegroup":191},{"id":"mp-1214312","created_at":"2022-09-04T14:42:02.303254Z","structure_string":"Bi12 Sb1 O20\n1.0\n-5.197707 5.197707 5.197707\n5.197707 -5.197707 5.197707\n5.197707 5.197707 -5.197707\nBi Sb O\n12 1 20\ndirect\n0.499737 0.336603 0.195673 Bi\n0.500263 0.695936 0.836865 Bi\n0.859070 0.663397 0.163135 Bi\n0.336603 0.195673 0.499737 Bi\n0.140930 0.304064 0.804327 Bi\n0.695936 0.836865 0.500263 Bi\n0.663397 0.163135 0.859070 Bi\n0.304064 0.804327 0.140930 Bi\n0.195673 0.499737 0.336603 Bi\n0.163135 0.859070 0.663397 Bi\n0.804327 0.140930 0.304064 Bi\n0.836865 0.500263 0.695936 Bi\n0.000000 0.000000 0.000000 Sb\n0.383212 0.383212 0.383212 O\n0.616788 0.000000 0.000000 O\n0.000000 0.616788 0.000000 O\n0.000000 0.000000 0.616788 O\n0.740632 0.622774 0.379608 O\n0.259368 0.638976 0.882142 O\n0.756834 0.377226 0.117858 O\n0.622774 0.379608 0.740632 O\n0.243166 0.361024 0.620392 O\n0.638976 0.882142 0.259368 O\n0.377226 0.117858 0.756834 O\n0.361024 0.620392 0.243166 O\n0.379608 0.740632 0.622774 O\n0.117858 0.756834 0.377226 O\n0.620392 0.243166 0.361024 O\n0.882142 0.259368 0.638976 O\n0.776078 0.776078 0.776078 O\n0.223922 0.000000 0.000000 O\n0.000000 0.223922 0.000000 O\n0.000000 0.000000 0.223922 O\n","nsites":33,"nelements":3,"elements":["Bi","Sb","O"],"chemical_system":"Bi-O-Sb","density":8.719749497958315,"density_atomic":0.05875144679026682,"volume":561.6882954015528,"volume_molar":10.250199933795793,"formula_full":"Bi12 Sb1 O20","formula_reduced":"Bi12SbO20","formula_anonymous":"AB12C20","energy":-203.3560224,"energy_per_atom":-6.162303709090909,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.6160224,"band_gap":0.3018,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.9994265,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.086000Z","spacegroup":197},{"id":"mp-1025498","created_at":"2022-09-04T14:42:06.740591Z","structure_string":"Tb4 C2 Br2\n1.0\n1.850763 -3.205615 0.000000\n1.850763 3.205615 0.000000\n0.000000 0.000000 14.264442\nTb C Br\n4 2 2\ndirect\n0.333333 0.666667 0.590185 Tb\n0.666667 0.333333 0.409815 Tb\n0.666667 0.333333 0.090185 Tb\n0.333333 0.666667 0.909815 Tb\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.333333 0.666667 0.250000 Br\n0.666667 0.333333 0.750000 Br\n","nsites":8,"nelements":3,"elements":["Tb","C","Br"],"chemical_system":"Br-C-Tb","density":8.040210593435104,"density_atomic":0.04726536691525639,"volume":169.257122542674,"volume_molar":12.741127707306898,"formula_full":"Tb4 C2 Br2","formula_reduced":"Tb2CBr","formula_anonymous":"ABC2","energy":-49.12568805,"energy_per_atom":-6.14071100625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.05768805,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.88e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.197000Z","spacegroup":194},{"id":"mp-778188","created_at":"2022-09-04T14:42:01.884972Z","structure_string":"Mn12 O17 F7\n1.0\n4.543545 0.000000 0.000000\n-0.022710 5.573384 0.000000\n-0.217122 -0.040949 15.093717\nMn O F\n12 17 7\ndirect\n0.979732 0.835318 0.412944 Mn\n0.973973 0.162646 0.246324 Mn\n0.985898 0.836699 0.079028 Mn\n0.973584 0.837778 0.741507 Mn\n0.977870 0.167164 0.577897 Mn\n0.996547 0.155856 0.908159 Mn\n0.503645 0.649648 0.919079 Mn\n0.502482 0.634382 0.587831 Mn\n0.506953 0.638847 0.256508 Mn\n0.498474 0.364675 0.093061 Mn\n0.504923 0.364546 0.421438 Mn\n0.505081 0.365078 0.754081 Mn\n0.768143 0.888465 0.301950 O\n0.766724 0.888525 0.632974 O\n0.786954 0.889309 0.967091 O\n0.770659 0.111649 0.136264 O\n0.770171 0.111075 0.467117 O\n0.764691 0.110971 0.799410 O\n0.723930 0.598906 0.481141 O\n0.722767 0.601138 0.149158 O\n0.723280 0.401840 0.314878 O\n0.721855 0.401082 0.646609 O\n0.728074 0.599622 0.812363 O\n0.278369 0.613430 0.028972 O\n0.271138 0.387130 0.195862 O\n0.272071 0.614844 0.361802 O\n0.270960 0.385583 0.527041 O\n0.282371 0.378691 0.861553 O\n0.269505 0.613253 0.693078 O\n0.748475 0.380851 0.988281 F\n0.242233 0.872281 0.192335 F\n0.242720 0.872224 0.525003 F\n0.240854 0.128329 0.357894 F\n0.254866 0.127735 0.024823 F\n0.230168 0.880270 0.847172 F\n0.239857 0.130159 0.689370 F\n","nsites":36,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.623562133655468,"density_atomic":0.09418733256465167,"volume":382.2170032821455,"volume_molar":6.393790540640174,"formula_full":"Mn12 O17 F7","formula_reduced":"Mn12O17F7","formula_anonymous":"A7B12C17","energy":-281.9898231,"energy_per_atom":-7.833050641666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-247.0608231,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":43.0020494,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.187000Z","spacegroup":1},{"id":"mp-1172969","created_at":"2022-09-04T14:42:01.953299Z","structure_string":"Li4 Fe2 P2 O8 F2\n1.0\n5.371793 0.000000 0.000000\n-0.456324 5.406837 0.000000\n-2.311353 -2.406508 6.728136\nLi Fe P O F\n4 2 2 8 2\ndirect\n0.233831 0.582093 0.151534 Li\n0.465099 0.130584 0.849854 Li\n0.499216 0.994333 0.479781 Li\n0.804272 0.446802 0.827388 Li\n0.998747 0.001687 0.008182 Fe\n0.983947 0.987138 0.491553 Fe\n0.658962 0.370494 0.241309 P\n0.337286 0.625155 0.767252 P\n0.260405 0.787220 0.625914 O\n0.737612 0.225267 0.391544 O\n0.331508 0.329089 0.664239 O\n0.147888 0.650823 0.890916 O\n0.839704 0.343933 0.109532 O\n0.367068 0.247666 0.088190 O\n0.654766 0.662395 0.344446 O\n0.630208 0.747872 0.907009 O\n0.817173 0.087896 0.730206 F\n0.160190 0.911187 0.272560 F\n","nsites":18,"nelements":5,"elements":["Li","Fe","P","O","F"],"chemical_system":"F-Fe-Li-O-P","density":3.1219309572202407,"density_atomic":0.0921117848105202,"volume":195.4147347923737,"volume_molar":6.537861330543021,"formula_full":"Li4 Fe2 P2 O8 F2","formula_reduced":"Li2FePO4F","formula_anonymous":"ABCD2E4","energy":-125.14270076,"energy_per_atom":-6.952372264444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.21070076,"band_gap":4.2299,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000877,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.338000Z","spacegroup":1},{"id":"mp-1046890","created_at":"2022-09-04T14:42:01.987495Z","structure_string":"Zn2 Sn4 O8\n1.0\n0.000000 4.650631 4.650631\n4.650631 0.000000 4.650631\n4.650631 4.650631 0.000000\nZn Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.888953 0.370349 0.370349 O\n0.370349 0.370349 0.888953 O\n0.370349 0.370349 0.370349 O\n0.361047 0.879651 0.879651 O\n0.879651 0.361047 0.879651 O\n0.879651 0.879651 0.361047 O\n0.370349 0.888953 0.370349 O\n0.879651 0.879651 0.879651 O\n","nsites":14,"nelements":3,"elements":["Zn","Sn","O"],"chemical_system":"O-Sn-Zn","density":6.05583831493055,"density_atomic":0.06959249284386997,"volume":201.17112389419435,"volume_molar":8.653434463844556,"formula_full":"Zn2 Sn4 O8","formula_reduced":"Zn(SnO2)2","formula_anonymous":"AB2C4","energy":-80.17191959,"energy_per_atom":-5.726565685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.67591959,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0219877,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.720000Z","spacegroup":227}]}