{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12194","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12192","results":[{"id":"mp-1079968","created_at":"2022-09-04T14:48:15.703556Z","structure_string":"U3 Ga3 Fe3\n1.0\n3.281351 -5.683467 0.000000\n3.281351 5.683467 0.000000\n0.000000 0.000000 3.968907\nU Ga Fe\n3 3 3\ndirect\n0.421800 0.000000 0.500000 U\n0.000000 0.421800 0.500000 U\n0.578200 0.578200 0.500000 U\n0.761618 0.000000 0.000000 Ga\n0.000000 0.761618 0.000000 Ga\n0.238382 0.238382 0.000000 Ga\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n","nsites":9,"nelements":3,"elements":["U","Ga","Fe"],"chemical_system":"Fe-Ga-U","density":12.235552546108114,"density_atomic":0.06079607750338402,"volume":148.0358662859301,"volume_molar":9.905475825582329,"formula_full":"U3 Ga3 Fe3","formula_reduced":"UGaFe","formula_anonymous":"ABC","energy":-70.14956737,"energy_per_atom":-7.794396374444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.14956737,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.5604471,"is_theoretical":false,"updated_at":"2021-11-28T01:38:51.025000Z","spacegroup":189},{"id":"mp-9799","created_at":"2022-09-04T14:48:15.714033Z","structure_string":"Yb4 As2 O1\n1.0\n-2.257755 2.257755 7.654800\n2.257755 -2.257755 7.654800\n2.257755 2.257755 -7.654800\nYb As O\n4 2 1\ndirect\n0.831017 0.831017 0.000000 Yb\n0.168983 0.168983 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.636925 0.636925 0.000000 As\n0.363075 0.363075 0.000000 As\n0.000000 0.000000 0.000000 O\n","nsites":7,"nelements":3,"elements":["Yb","As","O"],"chemical_system":"As-O-Yb","density":9.128306971949842,"density_atomic":0.04484877394683643,"volume":156.08007497145348,"volume_molar":13.427659732992083,"formula_full":"Yb4 As2 O1","formula_reduced":"Yb4As2O","formula_anonymous":"AB2C4","energy":-33.97121786,"energy_per_atom":-4.853031122857144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.28421786,"band_gap":1.0278,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:38:38.916000Z","spacegroup":139},{"id":"mp-552676","created_at":"2022-09-04T14:48:15.922471Z","structure_string":"La1 Fe1 O3\n1.0\n3.957177 0.000000 0.000000\n0.000000 3.957177 0.000000\n0.000000 0.000000 3.957177\nLa Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["La","Fe","O"],"chemical_system":"Fe-La-O","density":6.50503335833213,"density_atomic":0.0806888592755408,"volume":61.96642318273111,"volume_molar":7.46341045600268,"formula_full":"La1 Fe1 O3","formula_reduced":"LaFeO3","formula_anonymous":"ABC3","energy":-41.86447358000001,"energy_per_atom":-8.372894716000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.54747358,"band_gap":0.8483999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9995632,"is_theoretical":false,"updated_at":"2021-11-28T01:38:40.512000Z","spacegroup":221},{"id":"mp-1074517","created_at":"2022-09-04T14:48:15.695983Z","structure_string":"Mg8 Si6\n1.0\n5.547215 0.000000 0.000000\n-2.080331 6.912693 0.000000\n-0.685049 -2.697734 6.979583\nMg Si\n8 6\ndirect\n0.983826 0.053707 0.536376 Mg\n0.390744 0.725058 0.388714 Mg\n0.396549 0.967808 0.794005 Mg\n0.805136 0.620250 0.621117 Mg\n0.344762 0.363202 0.047239 Mg\n0.791671 0.227587 0.231959 Mg\n0.846173 0.388606 0.889993 Mg\n0.203369 0.921924 0.142426 Mg\n0.623935 0.765318 0.011548 Si\n0.297553 0.342915 0.424047 Si\n0.537237 0.155510 0.531026 Si\n0.262135 0.550845 0.742246 Si\n0.922788 0.015776 0.887075 Si\n0.844083 0.651504 0.252169 Si\n","nsites":14,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.2518929600622934,"density_atomic":0.05230898474813135,"volume":267.640445850942,"volume_molar":11.512631699882363,"formula_full":"Mg8 Si6","formula_reduced":"Mg4Si3","formula_anonymous":"A3B4","energy":-44.53136861,"energy_per_atom":-3.1808120435714287,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.95736861,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.79e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:43.471000Z","spacegroup":1},{"id":"mp-1104198","created_at":"2022-09-04T14:48:15.718462Z","structure_string":"Cu2 N4 Cl8\n1.0\n3.815768 -7.210054 0.000000\n3.815768 7.210054 0.000000\n0.000000 0.000000 7.615912\nCu N Cl\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.355778 0.644222 0.000000 N\n0.855778 0.144222 0.500000 N\n0.644222 0.355778 0.000000 N\n0.144222 0.855778 0.500000 N\n0.148790 0.851210 0.000000 Cl\n0.648790 0.351210 0.500000 Cl\n0.851210 0.148790 0.000000 Cl\n0.351210 0.648790 0.500000 Cl\n0.800759 0.800759 0.199588 Cl\n0.199241 0.199241 0.800412 Cl\n0.699241 0.699241 0.699588 Cl\n0.300759 0.300759 0.300412 Cl\n","nsites":14,"nelements":3,"elements":["Cu","N","Cl"],"chemical_system":"Cl-Cu-N","density":1.8494999878753513,"density_atomic":0.03340839745794423,"volume":419.0563171317551,"volume_molar":18.02582948667592,"formula_full":"Cu2 N4 Cl8","formula_reduced":"Cu(NCl2)2","formula_anonymous":"AB2C4","energy":-41.70226566,"energy_per_atom":-2.9787332614285718,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.79026566,"band_gap":0.0051999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0176217,"is_theoretical":false,"updated_at":"2021-11-28T01:39:59.751000Z","spacegroup":64},{"id":"mp-2404","created_at":"2022-09-04T14:48:15.722393Z","structure_string":"Ca2 Al4\n1.0\n0.000000 4.008064 4.008064\n4.008064 0.000000 4.008064\n4.008064 4.008064 0.000000\nCa Al\n2 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n","nsites":6,"nelements":2,"elements":["Ca","Al"],"chemical_system":"Al-Ca","density":2.425284826496,"density_atomic":0.04659263924285973,"volume":128.77570572307712,"volume_molar":12.925090438878469,"formula_full":"Ca2 Al4","formula_reduced":"CaAl2","formula_anonymous":"AB2","energy":-20.96070844,"energy_per_atom":-3.493451406666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.96070844,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0077637,"is_theoretical":false,"updated_at":"2021-11-28T01:39:59.037000Z","spacegroup":227},{"id":"mp-757590","created_at":"2022-09-04T14:48:15.713264Z","structure_string":"Li8 Sn8 P8 O32\n1.0\n7.390820 0.000000 0.000000\n0.000000 7.721098 0.000000\n0.000000 0.000000 13.566227\nLi Sn P O\n8 8 8 32\ndirect\n0.164826 0.162456 0.230647 Li\n0.664826 0.162456 0.269353 Li\n0.164826 0.337544 0.730647 Li\n0.664826 0.337544 0.769353 Li\n0.335174 0.662456 0.230647 Li\n0.835174 0.662456 0.269353 Li\n0.335174 0.837544 0.730647 Li\n0.835174 0.837544 0.769353 Li\n0.435478 0.190568 0.549756 Sn\n0.935478 0.190568 0.950244 Sn\n0.435478 0.309432 0.049756 Sn\n0.935478 0.309432 0.450244 Sn\n0.064522 0.690568 0.549756 Sn\n0.564522 0.690568 0.950244 Sn\n0.064522 0.809432 0.049756 Sn\n0.564522 0.809432 0.450244 Sn\n0.903822 0.099224 0.637373 P\n0.403822 0.099224 0.862627 P\n0.903822 0.400776 0.137373 P\n0.403822 0.400776 0.362627 P\n0.596178 0.599224 0.637373 P\n0.096178 0.599224 0.862627 P\n0.596178 0.900776 0.137373 P\n0.096178 0.900776 0.362627 P\n0.732635 0.884293 0.048608 O\n0.232635 0.884293 0.451392 O\n0.315177 0.133053 0.762606 O\n0.815177 0.133053 0.737394 O\n0.520182 0.090467 0.142783 O\n0.020182 0.090467 0.357217 O\n0.054566 0.233708 0.609706 O\n0.554566 0.233708 0.890294 O\n0.054566 0.266292 0.109706 O\n0.554566 0.266292 0.390294 O\n0.520182 0.409533 0.642783 O\n0.020182 0.409533 0.857217 O\n0.815177 0.366947 0.237394 O\n0.315177 0.366947 0.262606 O\n0.732635 0.615707 0.548608 O\n0.232635 0.615707 0.951392 O\n0.267365 0.384293 0.451392 O\n0.767365 0.384293 0.048608 O\n0.684823 0.633053 0.737394 O\n0.184823 0.633053 0.762606 O\n0.979818 0.590467 0.142783 O\n0.479818 0.590467 0.357217 O\n0.445434 0.733708 0.609706 O\n0.945434 0.733708 0.890294 O\n0.445434 0.766292 0.109706 O\n0.945434 0.766292 0.390294 O\n0.979818 0.909533 0.642783 O\n0.479818 0.909533 0.857217 O\n0.684823 0.866947 0.237394 O\n0.184823 0.866947 0.262606 O\n0.767365 0.115707 0.548608 O\n0.267365 0.115707 0.951392 O\n","nsites":56,"nelements":4,"elements":["Li","Sn","P","O"],"chemical_system":"Li-O-P-Sn","density":3.7858015479217864,"density_atomic":0.07233646094869894,"volume":774.1600745399368,"volume_molar":8.325180249377842,"formula_full":"Li8 Sn8 P8 O32","formula_reduced":"LiSnPO4","formula_anonymous":"ABCD4","energy":-384.00676733,"energy_per_atom":-6.857263702321428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-362.02276733,"band_gap":3.4943,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:40:09.118000Z","spacegroup":61},{"id":"mp-680381","created_at":"2022-09-04T14:48:15.716571Z","structure_string":"K4 Na4 Gd8 Nb4 O26\n1.0\n2.841132 12.111393 0.000000\n-2.841132 12.111393 0.000000\n0.000000 4.993354 10.085933\nK Na Gd Nb O\n4 4 8 4 26\ndirect\n0.195871 0.305630 0.633270 K\n0.804129 0.694370 0.366730 K\n0.694370 0.804129 0.866730 K\n0.305630 0.195871 0.133270 K\n0.801284 0.880754 0.522273 Na\n0.198716 0.119246 0.477727 Na\n0.880754 0.801284 0.022273 Na\n0.119246 0.198716 0.977727 Na\n0.391458 0.483534 0.449510 Gd\n0.483534 0.391458 0.949510 Gd\n0.098818 0.025677 0.328495 Gd\n0.608542 0.516466 0.550490 Gd\n0.516466 0.608542 0.050490 Gd\n0.974323 0.901182 0.171505 Gd\n0.025677 0.098818 0.828495 Gd\n0.901182 0.974323 0.671505 Gd\n0.616107 0.684740 0.717669 Nb\n0.383893 0.315260 0.282331 Nb\n0.684740 0.616107 0.217669 Nb\n0.315260 0.383893 0.782331 Nb\n0.246215 0.753785 0.250000 O\n0.669201 0.802304 0.622366 O\n0.751134 0.246309 0.477426 O\n0.134786 0.595018 0.377249 O\n0.404982 0.865214 0.122751 O\n0.330799 0.197696 0.377634 O\n0.753785 0.246215 0.750000 O\n0.197696 0.330799 0.877634 O\n0.829397 0.368720 0.161000 O\n0.091959 0.645384 0.638560 O\n0.753691 0.248866 0.022574 O\n0.645384 0.091959 0.138560 O\n0.368720 0.829397 0.661000 O\n0.354616 0.908041 0.861440 O\n0.865214 0.404982 0.622751 O\n0.561199 0.179576 0.635963 O\n0.248866 0.753691 0.522574 O\n0.595018 0.134786 0.877249 O\n0.631280 0.170603 0.339000 O\n0.179576 0.561199 0.135963 O\n0.170603 0.631280 0.839000 O\n0.908041 0.354616 0.361440 O\n0.802304 0.669201 0.122366 O\n0.246309 0.751134 0.977426 O\n0.438801 0.820424 0.364037 O\n0.820424 0.438801 0.864037 O\n","nsites":46,"nelements":5,"elements":["K","Na","Gd","Nb","O"],"chemical_system":"Gd-K-Na-Nb-O","density":5.487869448595547,"density_atomic":0.06627141580029063,"volume":694.1152447779496,"volume_molar":9.087086321118841,"formula_full":"K4 Na4 Gd8 Nb4 O26","formula_reduced":"K2Na2Gd4Nb2O13","formula_anonymous":"A2B2C2D4E13","energy":-438.9135800700001,"energy_per_atom":-9.541599566739132,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-421.05158007,"band_gap":3.0952,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":55.9997481,"is_theoretical":false,"updated_at":"2021-11-28T01:38:51.635000Z","spacegroup":15},{"id":"mp-1360641","created_at":"2022-09-04T14:48:15.734501Z","structure_string":"H8 I6 N2 O18\n1.0\n-8.255561 0.000000 0.000000\n3.500810 7.482806 0.000000\n-0.854636 -3.778107 -7.654966\nH I N O\n8 6 2 18\ndirect\n0.208550 0.855069 0.772520 H\n0.791450 0.144931 0.227480 H\n0.337621 0.473625 0.880416 H\n0.662379 0.526375 0.119584 H\n0.184024 0.832456 0.584557 H\n0.815976 0.167544 0.415443 H\n0.402925 0.939098 0.676447 H\n0.597075 0.060902 0.323553 H\n0.763564 0.732895 0.824939 I\n0.236436 0.267105 0.175061 I\n0.288833 0.747343 0.259351 I\n0.711167 0.252657 0.740649 I\n0.793785 0.782015 0.295557 I\n0.206215 0.217985 0.704443 I\n0.260886 0.916411 0.653961 N\n0.739114 0.083589 0.346039 N\n0.526795 0.603104 0.799386 O\n0.473205 0.396896 0.200614 O\n0.865881 0.584347 0.814466 O\n0.134119 0.415653 0.185534 O\n0.483620 0.789679 0.170603 O\n0.516380 0.210321 0.829397 O\n0.318027 0.565894 0.485156 O\n0.681973 0.434106 0.514844 O\n0.761399 0.894456 0.451299 O\n0.238601 0.105544 0.548701 O\n0.786883 0.626891 0.085933 O\n0.213117 0.373109 0.914067 O\n0.017429 0.777677 0.402104 O\n0.982571 0.222323 0.597896 O\n0.376875 0.976749 0.290208 O\n0.623125 0.023251 0.709792 O\n0.860676 0.035145 0.119694 O\n0.139324 0.964855 0.880306 O\n","nsites":34,"nelements":4,"elements":["H","I","N","O"],"chemical_system":"H-I-N-O","density":3.8117267328234767,"density_atomic":0.07189928546897036,"volume":472.88369805390363,"volume_molar":8.375800567029252,"formula_full":"H8 I6 N2 O18","formula_reduced":"H4I3NO9","formula_anonymous":"AB3C4D9","energy":-99.48824394,"energy_per_atom":-2.926124821764706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.12224394,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0072594,"is_theoretical":true,"updated_at":"2021-11-28T01:38:38.392000Z","spacegroup":2},{"id":"mp-1207983","created_at":"2022-09-04T14:48:15.746258Z","structure_string":"U2 Br2 N1\n1.0\n3.561165 0.000000 0.000000\n0.000000 3.561165 0.000000\n0.000000 0.000000 13.382082\nU Br N\n2 2 1\ndirect\n0.500000 0.500000 0.148870 U\n0.500000 0.500000 0.851130 U\n0.500000 0.500000 0.653970 Br\n0.500000 0.500000 0.346030 Br\n0.500000 0.500000 0.000000 N\n","nsites":5,"nelements":3,"elements":["U","Br","N"],"chemical_system":"Br-N-U","density":6.358715452830872,"density_atomic":0.029461993194425207,"volume":169.71017429146983,"volume_molar":20.44037115974729,"formula_full":"U2 Br2 N1","formula_reduced":"U2Br2N","formula_anonymous":"AB2C2","energy":-36.0216738,"energy_per_atom":-7.20433476,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.5926738,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9874858,"is_theoretical":true,"updated_at":"2021-11-28T01:38:44.053000Z","spacegroup":123},{"id":"mp-39144","created_at":"2022-09-04T14:48:15.750449Z","structure_string":"Sr1 Li1 Pr1 Te1 O6\n1.0\n2.808561 4.904026 0.000000\n-2.808561 4.904026 0.000000\n0.000000 3.289131 4.664887\nSr Li Pr Te O\n1 1 1 1 6\ndirect\n0.750638 0.750638 0.244779 Sr\n0.999202 0.999202 0.504665 Li\n0.251317 0.251317 0.763703 Pr\n0.501013 0.501013 0.998204 Te\n0.736643 0.736643 0.691448 O\n0.687623 0.218606 0.803213 O\n0.794585 0.294417 0.182079 O\n0.294417 0.794585 0.182079 O\n0.218606 0.687623 0.803213 O\n0.265957 0.265957 0.326614 O\n","nsites":10,"nelements":5,"elements":["Sr","Li","Pr","Te","O"],"chemical_system":"Li-O-Pr-Sr-Te","density":5.932197188100209,"density_atomic":0.07782018364317059,"volume":128.50136727835374,"volume_molar":7.738533216027042,"formula_full":"Sr1 Li1 Pr1 Te1 O6","formula_reduced":"SrLiPrTeO6","formula_anonymous":"ABCDE6","energy":-68.26482943,"energy_per_atom":-6.826482943,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.14282943,"band_gap":3.1401,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:40:06.855000Z","spacegroup":8},{"id":"mp-1323859","created_at":"2022-09-04T14:48:15.786446Z","structure_string":"Pr2 Fe4 O12\n1.0\n5.424729 0.000000 0.000000\n0.000000 5.426170 0.000000\n0.000000 0.000000 7.685902\nPr Fe O\n2 4 12\ndirect\n0.772104 0.992233 0.000000 Pr\n0.227896 0.492233 0.500000 Pr\n0.254762 0.998891 0.748966 Fe\n0.254762 0.998891 0.251034 Fe\n0.745238 0.498891 0.248966 Fe\n0.745238 0.498891 0.751034 Fe\n0.252223 0.946386 0.500000 O\n0.522723 0.772597 0.776945 O\n0.522723 0.772597 0.223055 O\n0.012017 0.736611 0.229250 O\n0.012017 0.736611 0.770750 O\n0.756348 0.534951 0.500000 O\n0.747777 0.446386 0.000000 O\n0.477277 0.272597 0.723055 O\n0.477277 0.272597 0.276945 O\n0.987983 0.236611 0.729250 O\n0.987983 0.236611 0.270750 O\n0.243652 0.034951 0.000000 O\n","nsites":18,"nelements":3,"elements":["Pr","Fe","O"],"chemical_system":"Fe-O-Pr","density":5.117204549654605,"density_atomic":0.07956209664434542,"volume":226.2383818322777,"volume_molar":7.56910767060335,"formula_full":"Pr2 Fe4 O12","formula_reduced":"Pr(FeO3)2","formula_anonymous":"AB2C6","energy":-135.63099406,"energy_per_atom":-7.535055225555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.36299406,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.8095099,"is_theoretical":true,"updated_at":"2021-11-28T01:38:33.330000Z","spacegroup":31}]}