{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=46","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=44","results":[{"id":"mp-1113327","created_at":"2022-09-04T14:42:38.867495Z","structure_string":"Cs1 Rb2 Y1 Cl6\n1.0\n0.000000 5.906454 5.906454\n5.906454 0.000000 5.906454\n5.906454 5.906454 0.000000\nCs Rb Y Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.776363 0.223637 0.223637 Cl\n0.223637 0.223637 0.776363 Cl\n0.223637 0.776363 0.776363 Cl\n0.223637 0.776363 0.223637 Cl\n0.776363 0.223637 0.776363 Cl\n0.776363 0.776363 0.223637 Cl\n","nsites":10,"nelements":4,"elements":["Cs","Rb","Y","Cl"],"chemical_system":"Cl-Cs-Rb-Y","density":2.4396503986552016,"density_atomic":0.024265515746436282,"volume":412.1074575333778,"volume_molar":24.817691175117233,"formula_full":"Cs1 Rb2 Y1 Cl6","formula_reduced":"CsRb2YCl6","formula_anonymous":"ABC2D6","energy":-44.65259031000001,"energy_per_atom":-4.465259031,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.96859031,"band_gap":4.422700000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002897,"is_theoretical":true,"updated_at":"2021-11-28T01:35:53.061000Z","spacegroup":225},{"id":"mp-1520449","created_at":"2022-09-04T14:42:37.863313Z","structure_string":"Sr1 Ca1 Tb1 Bi1 O6\n1.0\n-0.000000 -4.292976 -4.292976\n4.292976 -0.000000 -4.292976\n4.292976 -4.292976 0.000000\nSr Ca Tb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Bi\n0.756058 0.243942 0.243942 O\n0.243942 0.756058 0.756058 O\n0.756058 0.243942 0.756058 O\n0.243942 0.756058 0.243942 O\n0.756058 0.756058 0.243942 O\n0.243942 0.243942 0.756058 O\n","nsites":10,"nelements":5,"elements":["Sr","Ca","Tb","Bi","O"],"chemical_system":"Bi-Ca-O-Sr-Tb","density":6.208290003072515,"density_atomic":0.06319673226980035,"volume":158.23602963058062,"volume_molar":9.529196437388872,"formula_full":"Sr1 Ca1 Tb1 Bi1 O6","formula_reduced":"SrCaTbBiO6","formula_anonymous":"ABCDE6","energy":-68.61881829,"energy_per_atom":-6.861881829,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.49681829,"band_gap":2.0534000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.512000Z","spacegroup":216},{"id":"mp-1210727","created_at":"2022-09-04T14:42:28.669675Z","structure_string":"Nd12 Lu8 Ga12 O48\n1.0\n-6.501028 6.501028 6.501028\n6.501028 -6.501028 6.501028\n6.501028 6.501028 -6.501028\nNd Lu Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.473133 0.373655 0.286715 O\n0.526867 0.626345 0.713285 O\n0.586940 0.186418 0.213285 O\n0.913060 0.126345 0.599478 O\n0.286715 0.473133 0.373655 O\n0.313582 0.913060 0.286715 O\n0.413060 0.813582 0.786715 O\n0.086940 0.873655 0.400522 O\n0.713285 0.526867 0.626345 O\n0.686418 0.086940 0.713285 O\n0.026867 0.313582 0.900522 O\n0.213285 0.586940 0.186418 O\n0.126345 0.026867 0.213285 O\n0.973133 0.686418 0.099478 O\n0.786715 0.413060 0.813582 O\n0.873655 0.973133 0.786715 O\n0.599478 0.913060 0.126345 O\n0.186418 0.473133 0.599478 O\n0.400522 0.086940 0.873655 O\n0.813582 0.526867 0.400522 O\n0.900522 0.026867 0.313582 O\n0.373655 0.586940 0.900522 O\n0.099478 0.973133 0.686418 O\n0.626345 0.413060 0.099478 O\n0.373655 0.286715 0.473133 O\n0.586940 0.900522 0.373655 O\n0.626345 0.713285 0.526867 O\n0.413060 0.099478 0.626345 O\n0.126345 0.599478 0.913060 O\n0.026867 0.213285 0.126345 O\n0.873655 0.400522 0.086940 O\n0.973133 0.786715 0.873655 O\n0.313582 0.900522 0.026867 O\n0.913060 0.286715 0.313582 O\n0.686418 0.099478 0.973133 O\n0.086940 0.713285 0.686418 O\n0.186418 0.213285 0.586940 O\n0.473133 0.599478 0.186418 O\n0.813582 0.786715 0.413060 O\n0.526867 0.400522 0.813582 O\n0.286715 0.313582 0.913060 O\n0.713285 0.686418 0.086940 O\n0.213285 0.126345 0.026867 O\n0.786715 0.873655 0.973133 O\n0.900522 0.373655 0.586940 O\n0.099478 0.626345 0.413060 O\n0.599478 0.186418 0.473133 O\n0.400522 0.813582 0.526867 O\n","nsites":80,"nelements":4,"elements":["Nd","Lu","Ga","O"],"chemical_system":"Ga-Lu-Nd-O","density":7.154665283986794,"density_atomic":0.07279203921695576,"volume":1099.0212784334974,"volume_molar":8.273076046202092,"formula_full":"Nd12 Lu8 Ga12 O48","formula_reduced":"Nd3Lu2(GaO4)3","formula_anonymous":"A2B3C3D12","energy":-637.47974964,"energy_per_atom":-7.9684968705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-604.50374964,"band_gap":3.1478,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1116894,"is_theoretical":true,"updated_at":"2021-11-28T01:35:50.056000Z","spacegroup":230},{"id":"mp-1211905","created_at":"2022-09-04T14:42:39.162433Z","structure_string":"K12 Li4 Ge16\n1.0\n7.811493 0.000000 0.000000\n0.000000 9.987631 0.000000\n0.000000 0.000000 12.539632\nK Li Ge\n12 4 16\ndirect\n0.155623 0.250000 0.600405 K\n0.844377 0.750000 0.399595 K\n0.344377 0.750000 0.100405 K\n0.655623 0.250000 0.899595 K\n0.154716 0.055584 0.306507 K\n0.845284 0.944416 0.693493 K\n0.345284 0.944416 0.806507 K\n0.845284 0.555584 0.693493 K\n0.654716 0.055584 0.193493 K\n0.154716 0.444416 0.306507 K\n0.654716 0.444416 0.193493 K\n0.345284 0.555584 0.806507 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.636663 0.250000 0.606774 Ge\n0.363337 0.750000 0.393226 Ge\n0.863337 0.750000 0.106774 Ge\n0.136663 0.250000 0.893226 Ge\n0.290697 0.122593 0.049271 Ge\n0.709303 0.877407 0.950729 Ge\n0.209303 0.877407 0.549271 Ge\n0.709303 0.622593 0.950729 Ge\n0.790697 0.122593 0.450729 Ge\n0.290697 0.377407 0.049271 Ge\n0.790697 0.377407 0.450729 Ge\n0.209303 0.622593 0.549271 Ge\n0.002817 0.250000 0.086236 Ge\n0.997183 0.750000 0.913764 Ge\n0.497183 0.750000 0.586236 Ge\n0.502817 0.250000 0.413764 Ge\n","nsites":32,"nelements":3,"elements":["K","Li","Ge"],"chemical_system":"Ge-K-Li","density":2.8161917101708354,"density_atomic":0.03270910419636208,"volume":978.3208921863121,"volume_molar":18.411206628733613,"formula_full":"K12 Li4 Ge16","formula_reduced":"K3LiGe4","formula_anonymous":"AB3C4","energy":-103.16375364,"energy_per_atom":-3.22386730125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.16375364,"band_gap":1.0603000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0026806,"is_theoretical":true,"updated_at":"2021-11-28T01:35:48.725000Z","spacegroup":62},{"id":"mp-567471","created_at":"2022-09-04T14:42:39.443455Z","structure_string":"Hg8 I16\n1.0\n-4.583475 4.583475 13.218169\n4.583475 -4.583475 13.218169\n4.583475 4.583475 -13.218169\nHg I\n8 16\ndirect\n0.061119 0.306567 0.245447 Hg\n0.056567 0.311119 0.745447 Hg\n0.061119 0.815672 0.754553 Hg\n0.688881 0.434328 0.745447 Hg\n0.693433 0.938881 0.754553 Hg\n0.565672 0.311119 0.254553 Hg\n0.688881 0.943433 0.254553 Hg\n0.184328 0.938881 0.245447 Hg\n0.125687 0.625687 0.500000 I\n0.127739 0.127739 0.000000 I\n0.492111 0.507889 0.500000 I\n0.622261 0.122261 0.500000 I\n0.007889 0.507889 0.015778 I\n0.742111 0.257889 0.000000 I\n0.492111 0.992111 0.984222 I\n0.375687 0.375687 0.000000 I\n0.257889 0.742111 0.000000 I\n0.257889 0.257889 0.515778 I\n0.374313 0.874313 0.500000 I\n0.872261 0.872261 0.000000 I\n0.742111 0.742111 0.484222 I\n0.624313 0.624313 0.000000 I\n0.877739 0.377739 0.500000 I\n0.007889 0.992111 0.500000 I\n","nsites":24,"nelements":2,"elements":["Hg","I"],"chemical_system":"Hg-I","density":5.434447139348901,"density_atomic":0.021606788279863613,"volume":1110.762029466764,"volume_molar":27.871522051300502,"formula_full":"Hg8 I16","formula_reduced":"HgI2","formula_anonymous":"AB2","energy":-40.29178075,"energy_per_atom":-1.6788241979166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.22778075,"band_gap":1.3495,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0043074,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.388000Z","spacegroup":141},{"id":"mp-743676","created_at":"2022-09-04T14:42:37.759502Z","structure_string":"V2 H20 S4 N4 O16\n1.0\n7.348006 0.000000 0.000000\n0.000000 7.507679 0.000000\n0.000000 6.000322 8.309705\nV H S N O\n2 20 4 4 16\ndirect\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.064227 0.568576 0.210973 H\n0.134656 0.332134 0.107343 H\n0.669999 0.688249 0.025996 H\n0.935773 0.431424 0.789027 H\n0.723010 0.719606 0.641230 H\n0.604997 0.207205 0.457657 H\n0.223010 0.280394 0.858770 H\n0.104997 0.792795 0.042343 H\n0.435773 0.568576 0.710973 H\n0.830001 0.688249 0.525996 H\n0.365344 0.332134 0.607343 H\n0.564227 0.431424 0.289027 H\n0.634656 0.667866 0.392657 H\n0.169999 0.311751 0.474004 H\n0.895003 0.207205 0.957657 H\n0.776990 0.719606 0.141230 H\n0.395003 0.792795 0.542343 H\n0.276990 0.280394 0.358770 H\n0.865344 0.667866 0.892657 H\n0.330001 0.311751 0.974004 H\n0.183597 0.968450 0.246933 S\n0.316403 0.968450 0.746933 S\n0.683597 0.031550 0.253067 S\n0.816403 0.031550 0.753067 S\n0.679315 0.106616 0.077093 N\n0.820685 0.106616 0.577093 N\n0.179315 0.893384 0.422907 N\n0.320685 0.893384 0.922907 N\n0.857556 0.117313 0.285528 O\n0.505804 0.300393 0.382545 O\n0.748426 0.746708 0.862085 O\n0.352933 0.298243 0.882324 O\n0.852933 0.701757 0.617676 O\n0.248426 0.253292 0.637915 O\n0.005804 0.699607 0.117455 O\n0.357556 0.882687 0.214472 O\n0.642444 0.117313 0.785528 O\n0.994196 0.300393 0.882545 O\n0.751574 0.746708 0.362085 O\n0.147067 0.298243 0.382324 O\n0.647067 0.701757 0.117676 O\n0.251574 0.253292 0.137915 O\n0.494196 0.699607 0.617455 O\n0.142444 0.882687 0.714472 O\n","nsites":46,"nelements":5,"elements":["V","H","S","N","O"],"chemical_system":"H-N-O-S-V","density":2.0369062995180727,"density_atomic":0.10034529811795619,"volume":458.41709440064517,"volume_molar":6.001417976675855,"formula_full":"V2 H20 S4 N4 O16","formula_reduced":"VH10S2(NO4)2","formula_anonymous":"AB2C2D8E10","energy":-264.11548931,"energy_per_atom":-5.741641071956521,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-248.27948931,"band_gap":0.6017,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.0002156,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.803000Z","spacegroup":14},{"id":"mp-1216798","created_at":"2022-09-04T14:42:37.787121Z","structure_string":"Ti4 Nb4 Fe4 O24\n1.0\n4.721786 -0.000008 -0.000002\n-0.000008 4.721785 -0.000001\n-0.000006 -0.000002 18.216068\nTi Nb Fe O\n4 4 4 24\ndirect\n0.500002 0.500001 0.249874 Ti\n0.500000 0.500000 0.749865 Ti\n0.999999 0.999999 0.499845 Ti\n0.000003 0.000000 0.999859 Ti\n0.500000 0.500001 0.417126 Nb\n0.499997 0.499998 0.917113 Nb\n0.000001 0.000002 0.167100 Nb\n0.000002 0.000000 0.667101 Nb\n0.499994 0.499990 0.584125 Fe\n0.999976 0.999986 0.834096 Fe\n0.500000 0.500006 0.084120 Fe\n0.000002 0.000003 0.334067 Fe\n0.193055 0.806946 0.082052 O\n0.193052 0.806951 0.582048 O\n0.806948 0.193055 0.082052 O\n0.806951 0.193051 0.582048 O\n0.306942 0.306943 0.332058 O\n0.306948 0.306949 0.832063 O\n0.693060 0.693057 0.332058 O\n0.693053 0.693053 0.832063 O\n0.200675 0.799328 0.248523 O\n0.200679 0.799323 0.748525 O\n0.799327 0.200674 0.248523 O\n0.799322 0.200678 0.748525 O\n0.299360 0.299360 0.998543 O\n0.299361 0.299360 0.498536 O\n0.700644 0.700643 0.998543 O\n0.700640 0.700640 0.498536 O\n0.195370 0.804632 0.418861 O\n0.195372 0.804630 0.918869 O\n0.804632 0.195369 0.418861 O\n0.804630 0.195372 0.918869 O\n0.304605 0.304606 0.168886 O\n0.304604 0.304605 0.668886 O\n0.695397 0.695395 0.168886 O\n0.695396 0.695395 0.668886 O\n","nsites":36,"nelements":4,"elements":["Ti","Nb","Fe","O"],"chemical_system":"Fe-Nb-O-Ti","density":4.785619884627637,"density_atomic":0.08864114424137376,"volume":406.1319414150432,"volume_molar":6.793843662037399,"formula_full":"Ti4 Nb4 Fe4 O24","formula_reduced":"TiNbFeO6","formula_anonymous":"ABCD6","energy":-325.07904519,"energy_per_atom":-9.0299734775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-299.56704519,"band_gap":1.2412999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.255000Z","spacegroup":102},{"id":"mp-757224","created_at":"2022-09-04T14:42:28.732000Z","structure_string":"Th8 P12 O46\n1.0\n7.161501 0.000000 0.000000\n0.000000 10.504778 0.000000\n0.000000 0.000000 12.968198\nTh P O\n8 12 46\ndirect\n0.000000 0.488597 0.914356 Th\n0.500000 0.022393 0.816427 Th\n0.000000 0.021509 0.683933 Th\n0.500000 0.490520 0.588472 Th\n0.000000 0.511403 0.414356 Th\n0.500000 0.977607 0.316427 Th\n0.000000 0.978491 0.183933 Th\n0.500000 0.509480 0.088472 Th\n0.000000 0.124942 0.916912 P\n0.500000 0.375067 0.865117 P\n0.210982 0.723373 0.743412 P\n0.789018 0.723373 0.743412 P\n0.000000 0.373836 0.635708 P\n0.500000 0.125642 0.582821 P\n0.000000 0.875058 0.416912 P\n0.500000 0.624933 0.365117 P\n0.789018 0.276627 0.243412 P\n0.210982 0.276627 0.243412 P\n0.000000 0.626164 0.135708 P\n0.500000 0.874358 0.082821 P\n0.500000 0.949159 0.980250 O\n0.000000 0.267425 0.937582 O\n0.668560 0.424527 0.929977 O\n0.331440 0.424527 0.929977 O\n0.500000 0.229346 0.860446 O\n0.167166 0.082128 0.846830 O\n0.832834 0.082128 0.846830 O\n0.803747 0.653473 0.845278 O\n0.196253 0.653473 0.845278 O\n0.500000 0.428840 0.755607 O\n0.276816 0.863080 0.755505 O\n0.723184 0.863080 0.755505 O\n0.000000 0.429408 0.744936 O\n0.000000 0.751245 0.698567 O\n0.690011 0.653662 0.657830 O\n0.309989 0.653662 0.657830 O\n0.669180 0.082600 0.651978 O\n0.330820 0.082600 0.651978 O\n0.000000 0.227650 0.641111 O\n0.832008 0.423768 0.570883 O\n0.167992 0.423768 0.570883 O\n0.500000 0.268321 0.563018 O\n0.000000 0.950244 0.519654 O\n0.500000 0.050841 0.480250 O\n0.000000 0.732575 0.437582 O\n0.668560 0.575473 0.429977 O\n0.331440 0.575473 0.429977 O\n0.500000 0.770654 0.360446 O\n0.167166 0.917872 0.346830 O\n0.832834 0.917872 0.346830 O\n0.196253 0.346527 0.345278 O\n0.803747 0.346527 0.345278 O\n0.500000 0.571160 0.255607 O\n0.723184 0.136920 0.255505 O\n0.276816 0.136920 0.255505 O\n0.000000 0.570592 0.244936 O\n0.000000 0.248755 0.198567 O\n0.690011 0.346338 0.157830 O\n0.309989 0.346338 0.157830 O\n0.669180 0.917400 0.151978 O\n0.330820 0.917400 0.151978 O\n0.000000 0.772350 0.141111 O\n0.167992 0.576232 0.070883 O\n0.832008 0.576232 0.070883 O\n0.500000 0.731679 0.063018 O\n0.000000 0.049756 0.019654 O\n","nsites":66,"nelements":3,"elements":["Th","P","O"],"chemical_system":"O-P-Th","density":5.0448837587765345,"density_atomic":0.06765086704644929,"volume":975.5972522079311,"volume_molar":8.901793905856637,"formula_full":"Th8 P12 O46","formula_reduced":"Th4P6O23","formula_anonymous":"A4B6C23","energy":-575.90010965,"energy_per_atom":-8.725759237121212,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-544.29810965,"band_gap":4.1911,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.88e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.132000Z","spacegroup":26},{"id":"mp-1226541","created_at":"2022-09-04T14:42:39.284365Z","structure_string":"Cs2 Zr1 Fe2 Mo6 O24\n1.0\n8.792183 0.000000 0.000000\n-1.457745 8.672637 0.000000\n-1.397117 -1.686575 8.554273\nCs Zr Fe Mo O\n2 1 2 6 24\ndirect\n0.175040 0.175339 0.178519 Cs\n0.824960 0.824661 0.821481 Cs\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.676456 0.209029 0.231318 Mo\n0.208372 0.222634 0.666783 Mo\n0.222847 0.676638 0.217969 Mo\n0.323544 0.790971 0.768682 Mo\n0.791628 0.777366 0.333217 Mo\n0.777153 0.323362 0.782031 Mo\n0.548849 0.157537 0.364891 O\n0.158685 0.360613 0.544184 O\n0.357642 0.546116 0.166169 O\n0.451151 0.842463 0.635109 O\n0.841315 0.639387 0.455816 O\n0.642358 0.453884 0.833831 O\n0.865661 0.317632 0.338034 O\n0.311988 0.331214 0.860880 O\n0.336172 0.866154 0.320208 O\n0.134339 0.682368 0.661966 O\n0.688012 0.668786 0.139120 O\n0.663828 0.133846 0.679792 O\n0.702447 0.040229 0.113239 O\n0.038329 0.104051 0.691638 O\n0.108031 0.700923 0.047355 O\n0.297553 0.959771 0.886761 O\n0.961671 0.895949 0.308362 O\n0.891969 0.299077 0.952645 O\n0.572748 0.326480 0.112595 O\n0.330417 0.108992 0.569208 O\n0.105484 0.574440 0.334371 O\n0.427252 0.673520 0.887405 O\n0.669583 0.891008 0.430792 O\n0.894516 0.425560 0.665629 O\n","nsites":35,"nelements":5,"elements":["Cs","Zr","Fe","Mo","O"],"chemical_system":"Cs-Fe-Mo-O-Zr","density":3.636242978826799,"density_atomic":0.053658317421937364,"volume":652.2753914324343,"volume_molar":11.223126347114906,"formula_full":"Cs2 Zr1 Fe2 Mo6 O24","formula_reduced":"Cs2ZrFe2(MoO4)6","formula_anonymous":"AB2C2D6E24","energy":-286.74511619,"energy_per_atom":-8.192717605428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-246.53311619,"band_gap":2.6723,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":9.9992752,"is_theoretical":true,"updated_at":"2021-11-28T01:35:47.838000Z","spacegroup":2},{"id":"mp-29095","created_at":"2022-09-04T14:42:39.297065Z","structure_string":"H16 S4 O20\n1.0\n7.069545 0.000000 0.000000\n0.000000 7.478294 0.000000\n0.000000 2.519761 7.799794\nH S O\n16 4 20\ndirect\n0.336834 0.765105 0.294935 H\n0.836834 0.234895 0.205065 H\n0.663166 0.234895 0.705065 H\n0.163166 0.765105 0.794935 H\n0.877450 0.280209 0.777298 H\n0.377450 0.719791 0.722702 H\n0.203568 0.585746 0.412500 H\n0.703568 0.414254 0.087500 H\n0.796432 0.414254 0.587500 H\n0.296432 0.585746 0.912500 H\n0.816758 0.886568 0.607017 H\n0.316758 0.113432 0.892983 H\n0.183242 0.113432 0.392983 H\n0.683242 0.886568 0.107017 H\n0.122550 0.719791 0.222702 H\n0.622550 0.280209 0.277298 H\n0.653119 0.746459 0.461192 S\n0.153119 0.253541 0.038808 S\n0.346881 0.253541 0.538808 S\n0.846881 0.746459 0.961192 S\n0.509088 0.668591 0.591767 O\n0.754173 0.924417 0.993492 O\n0.245827 0.075583 0.006508 O\n0.745827 0.924417 0.493492 O\n0.297065 0.720411 0.825914 O\n0.797065 0.279589 0.674086 O\n0.702935 0.279589 0.174086 O\n0.202935 0.720411 0.325914 O\n0.490912 0.331409 0.408233 O\n0.990912 0.668591 0.091767 O\n0.805323 0.611838 0.464639 O\n0.305323 0.388162 0.035361 O\n0.194677 0.388162 0.535361 O\n0.694677 0.611838 0.964639 O\n0.566679 0.824621 0.288793 O\n0.066679 0.175379 0.211207 O\n0.433321 0.175379 0.711207 O\n0.933321 0.824621 0.788793 O\n0.254173 0.075583 0.506508 O\n0.009088 0.331409 0.908233 O\n","nsites":40,"nelements":3,"elements":["H","S","O"],"chemical_system":"H-O-S","density":1.8699966783431756,"density_atomic":0.09700248507419125,"volume":412.36056962258704,"volume_molar":6.2082334853524985,"formula_full":"H16 S4 O20","formula_reduced":"H4SO5","formula_anonymous":"AB4C5","energy":-229.06662954,"energy_per_atom":-5.7266657385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-215.32662954,"band_gap":5.647600000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.678000Z","spacegroup":14},{"id":"mp-31268","created_at":"2022-09-04T14:42:39.578051Z","structure_string":"Al2 Bi2 Br12\n1.0\n8.135292 0.000000 0.000000\n-1.051350 8.189938 0.000000\n-2.697878 -2.482911 9.303631\nAl Bi Br\n2 2 12\ndirect\n0.687654 0.293536 0.851432 Al\n0.312346 0.706464 0.148568 Al\n0.807322 0.482304 0.293538 Bi\n0.192678 0.517696 0.706462 Bi\n0.557081 0.310431 0.353057 Br\n0.442919 0.689569 0.646943 Br\n0.756429 0.578423 0.965429 Br\n0.243571 0.421577 0.034571 Br\n0.848548 0.202804 0.702349 Br\n0.151452 0.797196 0.297651 Br\n0.738598 0.162185 0.043162 Br\n0.261402 0.837815 0.956838 Br\n0.390709 0.210547 0.714443 Br\n0.609291 0.789453 0.285557 Br\n0.066966 0.307598 0.413714 Br\n0.933034 0.692402 0.586286 Br\n","nsites":16,"nelements":3,"elements":["Al","Bi","Br"],"chemical_system":"Al-Bi-Br","density":3.832774388805305,"density_atomic":0.025811529842317195,"volume":619.8780195418135,"volume_molar":23.3312042981927,"formula_full":"Al2 Bi2 Br12","formula_reduced":"AlBiBr6","formula_anonymous":"ABC6","energy":-56.253821,"energy_per_atom":-3.5158638125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.845821,"band_gap":2.5722,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.002643,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.901000Z","spacegroup":2},{"id":"mp-1519740","created_at":"2022-09-04T14:42:55.832986Z","structure_string":"K1 La1 Y1 Bi1 O6\n1.0\n0.000000 -4.287274 -4.287274\n4.287274 0.000000 -4.287274\n4.287274 -4.287274 0.000000\nK La Y Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.755826 0.244174 0.244174 O\n0.244174 0.755826 0.755826 O\n0.755826 0.244174 0.755826 O\n0.244174 0.755826 0.244174 O\n0.755826 0.755826 0.244174 O\n0.244174 0.244174 0.755826 O\n","nsites":10,"nelements":5,"elements":["K","La","Y","Bi","O"],"chemical_system":"Bi-K-La-O-Y","density":6.025390038968838,"density_atomic":0.06344921944660235,"volume":157.60635177578203,"volume_molar":9.491276350638355,"formula_full":"K1 La1 Y1 Bi1 O6","formula_reduced":"KLaYBiO6","formula_anonymous":"ABCDE6","energy":-71.78420282,"energy_per_atom":-7.178420282,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.66220282,"band_gap":1.9899,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:00.585000Z","spacegroup":216}]}