{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10263","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10261","results":[{"id":"mp-1183952","created_at":"2022-09-04T14:48:08.312569Z","structure_string":"Cs6 Sr2\n1.0\n5.171539 -8.957368 0.000000\n5.171539 8.957368 0.000000\n0.000000 0.000000 8.207572\nCs Sr\n6 2\ndirect\n0.170604 0.341209 0.250000 Cs\n0.658791 0.829396 0.250000 Cs\n0.170604 0.829396 0.250000 Cs\n0.829396 0.658791 0.750000 Cs\n0.341209 0.170604 0.750000 Cs\n0.829396 0.170604 0.750000 Cs\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n","nsites":8,"nelements":2,"elements":["Cs","Sr"],"chemical_system":"Cs-Sr","density":2.124080203392658,"density_atomic":0.010520710471146453,"volume":760.404919605038,"volume_molar":57.24081825572528,"formula_full":"Cs6 Sr2","formula_reduced":"Cs3Sr","formula_anonymous":"AB3","energy":-7.37931624,"energy_per_atom":-0.92241453,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.37931624,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0054322,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.229000Z","spacegroup":194},{"id":"mp-1104165","created_at":"2022-09-04T14:48:14.122879Z","structure_string":"Mn1 Al12\n1.0\n-3.750426 3.750426 3.750426\n3.750426 -3.750426 3.750426\n3.750426 3.750426 -3.750426\nMn Al\n1 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.302996 0.116767 0.813771 Al\n0.697004 0.883233 0.186229 Al\n0.697004 0.510774 0.813771 Al\n0.302996 0.489226 0.186229 Al\n0.116767 0.813771 0.302996 Al\n0.883233 0.186229 0.697004 Al\n0.510774 0.813771 0.697004 Al\n0.489226 0.186229 0.302996 Al\n0.813771 0.302996 0.116767 Al\n0.186229 0.697004 0.883233 Al\n0.813771 0.697004 0.510774 Al\n0.186229 0.302996 0.489226 Al\n","nsites":13,"nelements":2,"elements":["Mn","Al"],"chemical_system":"Al-Mn","density":2.980310687329249,"density_atomic":0.061608631022915944,"volume":211.00939566672923,"volume_molar":9.774832941442904,"formula_full":"Mn1 Al12","formula_reduced":"MnAl12","formula_anonymous":"AB12","energy":-55.39378986,"energy_per_atom":-4.2610607584615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-55.39378986,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008771,"is_theoretical":false,"updated_at":"2021-11-28T01:38:33.743000Z","spacegroup":204},{"id":"mp-1228506","created_at":"2022-09-04T14:48:07.982989Z","structure_string":"Al4 V1 Ni15\n1.0\n3.542131 0.000000 0.000000\n0.000000 3.542131 0.000000\n0.000000 0.000000 17.963394\nAl V Ni\n4 1 15\ndirect\n0.000000 0.000000 0.201876 Al\n0.000000 0.000000 0.399946 Al\n0.000000 0.000000 0.600054 Al\n0.000000 0.000000 0.798124 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.199389 Ni\n0.500000 0.500000 0.399262 Ni\n0.500000 0.500000 0.600738 Ni\n0.500000 0.500000 0.800611 Ni\n0.500000 0.000000 0.097053 Ni\n0.500000 0.000000 0.299916 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.700084 Ni\n0.500000 0.000000 0.902947 Ni\n0.000000 0.500000 0.097053 Ni\n0.000000 0.500000 0.299916 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.700084 Ni\n0.000000 0.500000 0.902947 Ni\n","nsites":20,"nelements":3,"elements":["Al","V","Ni"],"chemical_system":"Al-Ni-V","density":7.6570113851440125,"density_atomic":0.08873855702848381,"volume":225.3811721727714,"volume_molar":6.786385717391122,"formula_full":"Al4 V1 Ni15","formula_reduced":"Al4VNi15","formula_anonymous":"AB4C15","energy":-118.94683349000002,"energy_per_atom":-5.9473416745000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.94683349000002,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.8771271,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.667000Z","spacegroup":123},{"id":"mp-1093745","created_at":"2022-09-04T14:48:07.972603Z","structure_string":"Zn1 Ga1 Pd2\n1.0\n-4.816181 5.216891 7.376745\n4.816181 -5.216891 7.376745\n4.816181 5.216891 -7.376745\nZn Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.000000 0.257879 0.257879 Pd\n0.000000 0.742121 0.742121 Pd\n","nsites":4,"nelements":3,"elements":["Zn","Ga","Pd"],"chemical_system":"Ga-Pd-Zn","density":0.7793886402810787,"density_atomic":0.005395362960398728,"volume":741.3773696708612,"volume_molar":111.61697191091203,"formula_full":"Zn1 Ga1 Pd2","formula_reduced":"ZnGaPd2","formula_anonymous":"ABC2","energy":-10.15073039,"energy_per_atom":-2.5376825975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.15073039,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.000056,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.755000Z","spacegroup":71},{"id":"mp-778480","created_at":"2022-09-04T14:48:14.175871Z","structure_string":"Na12 V4 P2 C8 O32\n1.0\n0.000000 7.047769 7.047769\n7.047769 0.000000 7.047769\n7.047769 7.047769 0.000000\nNa V P C O\n12 4 2 8 32\ndirect\n0.544252 0.955748 0.544252 Na\n0.544252 0.544252 0.955748 Na\n0.955748 0.544252 0.544252 Na\n0.294252 0.705748 0.294252 Na\n0.955748 0.955748 0.544252 Na\n0.544252 0.955748 0.955748 Na\n0.705748 0.294252 0.294252 Na\n0.294252 0.294252 0.705748 Na\n0.955748 0.544252 0.955748 Na\n0.705748 0.705748 0.294252 Na\n0.294252 0.705748 0.705748 Na\n0.705748 0.294252 0.705748 Na\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.340611 0.340611 0.340611 C\n0.909389 0.909389 0.271832 C\n0.271832 0.909389 0.909389 C\n0.909389 0.271832 0.909389 C\n0.340611 0.978168 0.340611 C\n0.340611 0.340611 0.978168 C\n0.978168 0.340611 0.340611 C\n0.909389 0.909389 0.909389 C\n0.481458 0.224299 0.317143 O\n0.224299 0.317143 0.481458 O\n0.317143 0.481458 0.224299 O\n0.272901 0.768542 0.932857 O\n0.564008 0.307975 0.564008 O\n0.025701 0.768542 0.272901 O\n0.768542 0.932857 0.272901 O\n0.564008 0.564008 0.307975 O\n0.307975 0.564008 0.564008 O\n0.272901 0.025701 0.768542 O\n0.272901 0.932857 0.025701 O\n0.564008 0.564008 0.564008 O\n0.932857 0.272901 0.768542 O\n0.932857 0.025701 0.272901 O\n0.768542 0.272901 0.025701 O\n0.224299 0.977099 0.317143 O\n0.025701 0.272901 0.932857 O\n0.481458 0.977099 0.224299 O\n0.317143 0.224299 0.977099 O\n0.317143 0.977099 0.481458 O\n0.685992 0.685992 0.685992 O\n0.977099 0.317143 0.224299 O\n0.977099 0.224299 0.481458 O\n0.942025 0.685992 0.685992 O\n0.685992 0.685992 0.942025 O\n0.481458 0.317143 0.977099 O\n0.224299 0.481458 0.977099 O\n0.685992 0.942025 0.685992 O\n0.977099 0.481458 0.317143 O\n0.932857 0.768542 0.025701 O\n0.025701 0.932857 0.768542 O\n0.768542 0.025701 0.932857 O\n","nsites":58,"nelements":5,"elements":["Na","V","P","C","O"],"chemical_system":"C-Na-O-P-V","density":2.7266692806477644,"density_atomic":0.08284055783957316,"volume":700.1401428551612,"volume_molar":7.269556020690153,"formula_full":"Na12 V4 P2 C8 O32","formula_reduced":"Na6V2P(CO4)4","formula_anonymous":"AB2C4D6E16","energy":-422.4334217,"energy_per_atom":-7.283334856896552,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-393.6494217,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0004864,"is_theoretical":true,"updated_at":"2021-11-28T01:38:40.840000Z","spacegroup":203},{"id":"mp-504100","created_at":"2022-09-04T14:48:14.162884Z","structure_string":"Cu4 O8\n1.0\n0.000000 4.123730 4.123730\n4.123730 0.000000 4.123730\n4.123730 4.123730 0.000000\nCu O\n4 8\ndirect\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.922077 0.359308 0.359308 O\n0.359308 0.359308 0.359308 O\n0.327923 0.890692 0.890692 O\n0.890692 0.890692 0.327923 O\n0.890692 0.890692 0.890692 O\n0.890692 0.327923 0.890692 O\n0.359308 0.359308 0.922077 O\n0.359308 0.922077 0.359308 O\n","nsites":12,"nelements":2,"elements":["Cu","O"],"chemical_system":"Cu-O","density":4.524967685413752,"density_atomic":0.08556193224151401,"volume":140.24928710267824,"volume_molar":7.038341236849841,"formula_full":"Cu4 O8","formula_reduced":"CuO2","formula_anonymous":"AB2","energy":-62.21345892000001,"energy_per_atom":-5.18445491,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.71745892,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0046877,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.826000Z","spacegroup":227},{"id":"mp-849262","created_at":"2022-09-04T14:48:14.169504Z","structure_string":"Li2 Mn6 B6 O18\n1.0\n5.919963 0.000000 0.000000\n-1.187311 7.844560 0.000000\n-2.699572 -3.497014 7.978692\nLi Mn B O\n2 6 6 18\ndirect\n0.108934 0.792397 0.788239 Li\n0.891066 0.207603 0.211761 Li\n0.018384 0.772402 0.101649 Mn\n0.602351 0.870136 0.246866 Mn\n0.981616 0.227598 0.898351 Mn\n0.397649 0.129864 0.753134 Mn\n0.698497 0.445492 0.421392 Mn\n0.301503 0.554508 0.578608 Mn\n0.736842 0.478419 0.772680 B\n0.949167 0.197020 0.553664 B\n0.263158 0.521581 0.227320 B\n0.050833 0.802980 0.446336 B\n0.379839 0.120275 0.095110 B\n0.620161 0.879725 0.904890 B\n0.910209 0.645373 0.855374 O\n0.572813 0.426665 0.609169 O\n0.984200 0.320603 0.474905 O\n0.283191 0.651336 0.155978 O\n0.761487 0.042068 0.480381 O\n0.089791 0.354627 0.144626 O\n0.111779 0.251700 0.721170 O\n0.427187 0.573335 0.390831 O\n0.663404 0.013244 0.841150 O\n0.716809 0.348664 0.844022 O\n0.888221 0.748300 0.278830 O\n0.222187 0.077888 0.928203 O\n0.238513 0.957932 0.519619 O\n0.576683 0.273965 0.178466 O\n0.015800 0.679397 0.525095 O\n0.336596 0.986756 0.158850 O\n0.777813 0.922112 0.071797 O\n0.423317 0.726035 0.821534 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.120807949898438,"density_atomic":0.08636359187981084,"volume":370.5265066387381,"volume_molar":6.973008682154862,"formula_full":"Li2 Mn6 B6 O18","formula_reduced":"LiMn3(BO3)3","formula_anonymous":"AB3C3D9","energy":-264.39192161,"energy_per_atom":-8.2622475503125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.01792161,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":25.9998213,"is_theoretical":true,"updated_at":"2021-11-28T01:38:39.250000Z","spacegroup":2},{"id":"mp-489","created_at":"2022-09-04T14:48:14.183169Z","structure_string":"Ge12 Ir3\n1.0\n3.149632 -5.455323 0.000000\n3.149632 5.455323 0.000000\n0.000000 0.000000 7.894168\nGe Ir\n12 3\ndirect\n0.000000 0.618283 0.666667 Ge\n0.000000 0.079210 0.666667 Ge\n0.778630 0.265429 0.885917 Ge\n0.381717 0.381717 0.000000 Ge\n0.221370 0.486800 0.447416 Ge\n0.486800 0.221370 0.552584 Ge\n0.513200 0.734571 0.780749 Ge\n0.618283 0.000000 0.333333 Ge\n0.920790 0.920790 0.000000 Ge\n0.079210 0.000000 0.333333 Ge\n0.265429 0.778630 0.114083 Ge\n0.734571 0.513200 0.219251 Ge\n0.682413 0.682413 0.500000 Ir\n0.000000 0.317587 0.166667 Ir\n0.317587 0.000000 0.833333 Ir\n","nsites":15,"nelements":2,"elements":["Ge","Ir"],"chemical_system":"Ge-Ir","density":8.865439693482168,"density_atomic":0.055293567995048365,"volume":271.2792924005786,"volume_molar":10.891213894063217,"formula_full":"Ge12 Ir3","formula_reduced":"Ge4Ir","formula_anonymous":"AB4","energy":-84.6221775,"energy_per_atom":-5.641478500000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.6221775,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025378,"is_theoretical":false,"updated_at":"2021-11-28T01:38:41.535000Z","spacegroup":152},{"id":"mp-1186438","created_at":"2022-09-04T14:48:14.184444Z","structure_string":"Pm2 Ag1 Au1\n1.0\n0.000000 3.720998 3.720998\n3.720998 0.000000 3.720998\n3.720998 3.720998 0.000000\nPm Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n","nsites":4,"nelements":3,"elements":["Pm","Ag","Au"],"chemical_system":"Ag-Au-Pm","density":9.585993668138677,"density_atomic":0.038819656296150015,"volume":103.04058257199729,"volume_molar":15.513122306024265,"formula_full":"Pm2 Ag1 Au1","formula_reduced":"Pm2AgAu","formula_anonymous":"ABC2","energy":-17.74336799,"energy_per_atom":-4.4358419975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.74336799,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.00094,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.015000Z","spacegroup":225},{"id":"mp-1078988","created_at":"2022-09-04T14:48:14.193664Z","structure_string":"Mg7 V1\n1.0\n0.000000 4.361708 4.361708\n4.361708 0.000000 4.361708\n4.361708 4.361708 0.000000\nMg V\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n","nsites":8,"nelements":2,"elements":["Mg","V"],"chemical_system":"Mg-V","density":2.2120346147695953,"density_atomic":0.048204793619361246,"volume":165.95859870639163,"volume_molar":12.492825521778053,"formula_full":"Mg7 V1","formula_reduced":"Mg7V","formula_anonymous":"AB7","energy":-18.85816808,"energy_per_atom":-2.35727101,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.85816808,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.4845869,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.529000Z","spacegroup":225},{"id":"mp-1187454","created_at":"2022-09-04T14:48:14.197958Z","structure_string":"Ti3 C1\n1.0\n3.707031 0.000000 0.000000\n0.000000 3.707031 0.000000\n0.000000 0.000000 3.707031\nTi C\n3 1\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 C\n","nsites":4,"nelements":2,"elements":["Ti","C"],"chemical_system":"C-Ti","density":5.072390625381024,"density_atomic":0.07852018928218181,"volume":50.94231224564432,"volume_molar":7.669544374578544,"formula_full":"Ti3 C1","formula_reduced":"Ti3C","formula_anonymous":"AB3","energy":-31.42063607,"energy_per_atom":-7.8551590175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.42063607,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025921,"is_theoretical":true,"updated_at":"2021-11-28T01:38:42.232000Z","spacegroup":221},{"id":"mp-1093598","created_at":"2022-09-04T14:48:14.182334Z","structure_string":"Y2 Ir1 Pt1\n1.0\n-5.099371 5.934364 8.387435\n5.099371 -5.934364 8.387435\n5.099371 5.934364 -8.387435\nY Ir Pt\n2 1 1\ndirect\n0.000000 0.243244 0.243244 Y\n0.000000 0.756756 0.756756 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n","nsites":4,"nelements":3,"elements":["Y","Ir","Pt"],"chemical_system":"Ir-Pt-Y","density":0.9242814029016468,"density_atomic":0.003939853209490803,"volume":1015.2662516370681,"volume_molar":152.8519069059001,"formula_full":"Y2 Ir1 Pt1","formula_reduced":"Y2IrPt","formula_anonymous":"ABC2","energy":-21.27068976,"energy_per_atom":-5.31767244,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.27068976,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1343797,"is_theoretical":true,"updated_at":"2021-11-28T01:40:06.237000Z","spacegroup":71}]}