{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=12145","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=12143","results":[{"id":"mp-1345265","created_at":"2022-09-04T14:44:43.253103Z","structure_string":"Ta4 Bi4 O18\n1.0\n2.704749 -12.158008 0.000000\n2.704749 12.158008 0.000000\n0.000000 0.000000 5.538185\nTa Bi O\n4 4 18\ndirect\n0.824135 0.670109 0.042756 Ta\n0.175865 0.329891 0.542756 Ta\n0.329891 0.175865 0.542756 Ta\n0.670109 0.824135 0.042756 Ta\n0.024283 0.414746 0.938833 Bi\n0.414746 0.024283 0.938833 Bi\n0.585254 0.975717 0.438833 Bi\n0.975717 0.585254 0.438833 Bi\n0.686817 0.007222 0.060886 O\n0.568014 0.365617 0.839695 O\n0.667805 0.667805 0.070602 O\n0.332195 0.332195 0.570602 O\n0.365617 0.568014 0.839695 O\n0.267185 0.756306 0.221669 O\n0.992778 0.313183 0.560886 O\n0.953231 0.094781 0.286444 O\n0.094781 0.953231 0.286444 O\n0.634383 0.431986 0.339695 O\n0.313183 0.992778 0.560886 O\n0.046769 0.905219 0.786444 O\n0.732815 0.243694 0.721669 O\n0.431986 0.634383 0.339695 O\n0.243694 0.732815 0.721669 O\n0.905219 0.046769 0.786444 O\n0.007222 0.686817 0.060886 O\n0.756306 0.267185 0.221669 O\n","nsites":26,"nelements":3,"elements":["Ta","Bi","O"],"chemical_system":"Bi-O-Ta","density":8.423532449001634,"density_atomic":0.07138163636488751,"volume":364.2393383515841,"volume_molar":8.436540638009637,"formula_full":"Ta4 Bi4 O18","formula_reduced":"Ta2Bi2O9","formula_anonymous":"A2B2C9","energy":-214.58869506,"energy_per_atom":-8.253411348461539,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-202.22269506,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0011155,"is_theoretical":true,"updated_at":"2021-11-28T01:36:45.741000Z","spacegroup":36},{"id":"mp-1046733","created_at":"2022-09-04T14:44:43.813978Z","structure_string":"Ca2 Fe2 Si2 O10\n1.0\n3.301084 0.048624 4.429533\n2.894657 -6.348020 -0.010152\n-0.001968 -0.015022 -8.856943\nCa Fe Si O\n2 2 2 10\ndirect\n0.498852 0.246847 0.169833 Ca\n0.494035 0.744640 0.828307 Ca\n0.496379 0.495886 0.499156 Fe\n0.496594 0.995825 0.499227 Fe\n0.497165 0.245522 0.817822 Si\n0.495749 0.746275 0.180430 Si\n0.293469 0.109280 0.613034 O\n0.703833 0.380278 0.816902 O\n0.699398 0.882591 0.385178 O\n0.289177 0.611468 0.181327 O\n0.863443 0.584847 0.246209 O\n0.127668 0.906096 0.876444 O\n0.129620 0.407074 0.752054 O\n0.865465 0.085775 0.121834 O\n0.496877 0.745320 0.569385 O\n0.496274 0.246439 0.428864 O\n","nsites":16,"nelements":4,"elements":["Ca","Fe","Si","O"],"chemical_system":"Ca-Fe-O-Si","density":3.6308881791403103,"density_atomic":0.08574560864745066,"volume":186.59847719765065,"volume_molar":7.023264345536891,"formula_full":"Ca2 Fe2 Si2 O10","formula_reduced":"CaFeSiO5","formula_anonymous":"ABCD5","energy":-123.28528161,"energy_per_atom":-7.705330100625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.90328161,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0001451,"is_theoretical":true,"updated_at":"2021-11-28T01:36:43.256000Z","spacegroup":15},{"id":"mp-1208600","created_at":"2022-09-04T14:44:51.683845Z","structure_string":"Sr2 Tl6 O10\n1.0\n1.762310 -5.798092 0.000000\n1.762310 5.798092 0.000000\n0.000000 0.000000 14.057922\nSr Tl O\n2 6 10\ndirect\n0.469415 0.530585 0.250000 Sr\n0.530585 0.469415 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.725538 0.274462 0.110716 Tl\n0.274462 0.725538 0.889284 Tl\n0.274462 0.725538 0.610716 Tl\n0.725538 0.274462 0.389284 Tl\n0.917331 0.082669 0.641824 O\n0.082669 0.917331 0.358176 O\n0.082669 0.917331 0.141824 O\n0.917331 0.082669 0.858176 O\n0.817076 0.182924 0.250000 O\n0.182924 0.817076 0.750000 O\n0.644780 0.355220 0.543537 O\n0.355220 0.644780 0.456463 O\n0.355220 0.644780 0.043537 O\n0.644780 0.355220 0.956463 O\n","nsites":18,"nelements":3,"elements":["Sr","Tl","O"],"chemical_system":"O-Sr-Tl","density":9.025722023880974,"density_atomic":0.0626547458101826,"volume":287.28869245647235,"volume_molar":9.611627470717927,"formula_full":"Sr2 Tl6 O10","formula_reduced":"SrTl3O5","formula_anonymous":"AB3C5","energy":-94.16110574,"energy_per_atom":-5.2311725411111105,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.29110574,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002085,"is_theoretical":true,"updated_at":"2021-11-28T01:36:40.600000Z","spacegroup":63},{"id":"mp-22785","created_at":"2022-09-04T14:44:43.250711Z","structure_string":"Sm4 Mn4 B16\n1.0\n3.471748 0.000000 0.000000\n0.000000 5.977302 0.000000\n0.000000 0.000000 11.562628\nSm Mn B\n4 4 16\ndirect\n0.000000 0.375420 0.650623 Sm\n0.000000 0.624580 0.349377 Sm\n0.000000 0.875420 0.849377 Sm\n0.000000 0.124580 0.150623 Sm\n0.000000 0.374219 0.916900 Mn\n0.000000 0.625781 0.083100 Mn\n0.000000 0.874219 0.583100 Mn\n0.000000 0.125781 0.416900 Mn\n0.500000 0.025270 0.689193 B\n0.500000 0.974730 0.310807 B\n0.500000 0.525270 0.810807 B\n0.500000 0.474730 0.189193 B\n0.500000 0.388788 0.045528 B\n0.500000 0.611212 0.954472 B\n0.500000 0.888788 0.454472 B\n0.500000 0.111212 0.545528 B\n0.500000 0.277348 0.317526 B\n0.500000 0.722652 0.682474 B\n0.500000 0.777348 0.182474 B\n0.500000 0.222652 0.817526 B\n0.500000 0.359368 0.467465 B\n0.500000 0.640632 0.532535 B\n0.500000 0.859368 0.032535 B\n0.500000 0.140632 0.967465 B\n","nsites":24,"nelements":3,"elements":["Sm","Mn","B"],"chemical_system":"B-Mn-Sm","density":6.880167474902084,"density_atomic":0.10002332683925393,"volume":239.94402864213924,"volume_molar":6.020736312518476,"formula_full":"Sm4 Mn4 B16","formula_reduced":"SmMnB4","formula_anonymous":"ABC4","energy":-176.07068389,"energy_per_atom":-7.336278495416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.07068389,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9995133,"is_theoretical":false,"updated_at":"2021-11-28T01:36:41.344000Z","spacegroup":55},{"id":"mp-1516802","created_at":"2022-09-04T14:44:43.480767Z","structure_string":"Ca1 Nb1 V1 Sn1 O6\n1.0\n-0.000000 -3.996459 -3.996459\n3.996459 -0.000000 -3.996459\n3.996459 -3.996459 0.000000\nCa Nb V Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Sn\n0.749226 0.250774 0.250774 O\n0.250774 0.749226 0.749226 O\n0.749226 0.250774 0.749226 O\n0.250774 0.749226 0.250774 O\n0.749226 0.749226 0.250774 O\n0.250774 0.250774 0.749226 O\n","nsites":10,"nelements":5,"elements":["Ca","Nb","V","Sn","O"],"chemical_system":"Ca-Nb-O-Sn-V","density":5.185199611326668,"density_atomic":0.0783328483556262,"volume":127.66036483954508,"volume_molar":7.687886865366953,"formula_full":"Ca1 Nb1 V1 Sn1 O6","formula_reduced":"CaNbVSnO6","formula_anonymous":"ABCDE6","energy":-80.71085053000002,"energy_per_atom":-8.071085053000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.88885053,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.866000Z","spacegroup":216},{"id":"mp-560909","created_at":"2022-09-04T14:44:43.510652Z","structure_string":"Na2 Li2 Yb4 F16\n1.0\n4.261600 -5.000237 0.000000\n4.261600 5.000237 0.000000\n0.000000 0.000000 7.308690\nNa Li Yb F\n2 2 4 16\ndirect\n0.331014 0.331014 0.750000 Na\n0.668986 0.668986 0.250000 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.066167 0.439552 0.250000 Yb\n0.933833 0.560448 0.750000 Yb\n0.439552 0.066167 0.250000 Yb\n0.560448 0.933833 0.750000 Yb\n0.415946 0.415946 0.250000 F\n0.584054 0.584054 0.750000 F\n0.065055 0.338836 0.546615 F\n0.934945 0.661164 0.453385 F\n0.306441 0.724640 0.250000 F\n0.275360 0.693559 0.750000 F\n0.338836 0.065055 0.953385 F\n0.661164 0.934945 0.453385 F\n0.693559 0.275360 0.750000 F\n0.661164 0.934945 0.046615 F\n0.065055 0.338836 0.953385 F\n0.912283 0.912283 0.750000 F\n0.934945 0.661164 0.046615 F\n0.724640 0.306441 0.250000 F\n0.338836 0.065055 0.546615 F\n0.087717 0.087717 0.250000 F\n","nsites":24,"nelements":4,"elements":["Na","Li","Yb","F"],"chemical_system":"F-Li-Na-Yb","density":5.629613195536671,"density_atomic":0.07705102692436458,"volume":311.4818965821061,"volume_molar":7.815782605871692,"formula_full":"Na2 Li2 Yb4 F16","formula_reduced":"NaLiYb2F8","formula_anonymous":"ABC2D8","energy":-121.84453969999998,"energy_per_atom":-5.076855820833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.4525397,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.002173,"is_theoretical":false,"updated_at":"2021-11-28T01:36:42.030000Z","spacegroup":63},{"id":"mp-1079516","created_at":"2022-09-04T14:44:52.397011Z","structure_string":"Cu2 Cl4 O4\n1.0\n4.128061 0.000000 0.000000\n0.000000 6.896228 0.000000\n0.000000 0.000000 7.000605\nCu Cl O\n2 4 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.309357 0.241148 0.500000 Cl\n0.690643 0.758852 0.500000 Cl\n0.309357 0.258852 0.000000 Cl\n0.690643 0.741148 0.000000 Cl\n0.000000 0.500000 0.752507 O\n0.000000 0.000000 0.747493 O\n0.000000 0.500000 0.247493 O\n0.000000 0.000000 0.252507 O\n","nsites":10,"nelements":3,"elements":["Cu","Cl","O"],"chemical_system":"Cl-Cu-O","density":2.7737779306021237,"density_atomic":0.05017723297466902,"volume":199.2935721475176,"volume_molar":12.001739440355665,"formula_full":"Cu2 Cl4 O4","formula_reduced":"Cu(ClO)2","formula_anonymous":"AB2C2","energy":-33.95852287,"energy_per_atom":-3.3958522870000003,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.21052287,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9921743,"is_theoretical":false,"updated_at":"2021-11-28T01:36:44.927000Z","spacegroup":53},{"id":"mp-1236531","created_at":"2022-09-04T14:44:43.327109Z","structure_string":"Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.065333 -3.372906 2.095783\n4.062447 -3.368995 -2.094990\n4.213508 -3.369407 6.354221\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.403803 0.905259 0.500357 Rb\n0.868174 0.368382 0.497700 Li\n0.001537 0.480398 0.018396 Cu\n0.503906 0.001236 0.986832 Cu\n0.714128 0.509579 0.815141 H\n0.330952 0.528233 0.180347 H\n0.521085 0.492205 0.992111 H\n0.075286 0.199911 0.727432 S\n0.927655 0.806498 0.270993 S\n0.786005 0.109617 0.749642 O\n0.154346 0.406250 0.803136 O\n0.208878 0.960337 0.196055 O\n0.856343 0.540139 0.247719 O\n0.656941 0.410633 0.943064 O\n0.355956 0.602344 0.052911 O\n0.150092 0.972126 0.806536 O\n0.780471 0.963898 0.191974 O\n0.193162 0.331305 0.531009 O\n0.860404 0.726381 0.467645 O\n","nsites":19,"nelements":6,"elements":["Rb","Li","Cu","H","S","O"],"chemical_system":"Cu-H-Li-O-Rb-S","density":3.174603744067966,"density_atomic":0.08132574138514832,"volume":233.62836509560273,"volume_molar":7.404962632286266,"formula_full":"Rb1 Li1 Cu2 H3 S2 O10","formula_reduced":"RbLiCu2H3(SO5)2","formula_anonymous":"ABC2D2E3F10","energy":-109.7248964,"energy_per_atom":-5.774994547368421,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-102.8548964,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0091654,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.856000Z","spacegroup":1},{"id":"mp-1102468","created_at":"2022-09-04T14:44:51.762017Z","structure_string":"U3 Co9\n1.0\n-2.397345 -4.152323 0.000000\n-4.794690 0.000000 0.000000\n-2.397345 -1.384108 -8.121679\nU Co\n3 9\ndirect\n0.859386 0.859386 0.421843 U\n0.140614 0.140614 0.578157 U\n0.000000 0.000000 0.000000 U\n0.417294 0.417294 0.249242 Co\n0.916170 0.417294 0.249242 Co\n0.417294 0.916170 0.249242 Co\n0.582706 0.582706 0.750758 Co\n0.083830 0.582706 0.750758 Co\n0.582706 0.083830 0.750758 Co\n0.666288 0.666288 0.001137 Co\n0.333712 0.333712 0.998863 Co\n0.500000 0.500000 0.500000 Co\n","nsites":12,"nelements":2,"elements":["U","Co"],"chemical_system":"Co-U","density":12.780311830715103,"density_atomic":0.07421364516230454,"volume":161.6953320882718,"volume_molar":8.114600417254314,"formula_full":"U3 Co9","formula_reduced":"UCo3","formula_anonymous":"AB3","energy":-99.80155571,"energy_per_atom":-8.316796309166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.80155571,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1249281,"is_theoretical":false,"updated_at":"2021-11-28T01:36:46.945000Z","spacegroup":166},{"id":"mp-976030","created_at":"2022-09-04T14:44:43.253768Z","structure_string":"Pr1 Ho1 Mg2\n1.0\n0.000000 3.843914 3.843914\n3.843914 0.000000 3.843914\n3.843914 3.843914 0.000000\nPr Ho Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n","nsites":4,"nelements":3,"elements":["Pr","Ho","Mg"],"chemical_system":"Ho-Mg-Pr","density":5.1814415969479946,"density_atomic":0.03521348495501129,"volume":113.59284674920406,"volume_molar":17.101802811320383,"formula_full":"Pr1 Ho1 Mg2","formula_reduced":"PrHoMg2","formula_anonymous":"ABC2","energy":-12.93953171,"energy_per_atom":-3.2348829275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.93953171,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000201,"is_theoretical":true,"updated_at":"2021-11-28T01:36:43.306000Z","spacegroup":225},{"id":"mp-1147746","created_at":"2022-09-04T14:44:43.073564Z","structure_string":"Co2 S2\n1.0\n3.633014 0.000000 0.000000\n0.000000 3.633014 0.000000\n0.000000 0.000000 5.179464\nCo S\n2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.765447 S\n0.000000 0.500000 0.234553 S\n","nsites":4,"nelements":2,"elements":["Co","S"],"chemical_system":"Co-S","density":4.420718991746983,"density_atomic":0.05851147275592813,"volume":68.36266139950712,"volume_molar":10.292239241901262,"formula_full":"Co2 S2","formula_reduced":"CoS","formula_anonymous":"AB","energy":-25.17786145,"energy_per_atom":-6.2944653625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.17186145,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9399651,"is_theoretical":true,"updated_at":"2021-11-28T01:36:41.104000Z","spacegroup":129},{"id":"mp-1018800","created_at":"2022-09-04T14:44:44.286991Z","structure_string":"Mn2 Cu2 As2\n1.0\n3.699491 0.000000 0.000000\n0.000000 3.699491 0.000000\n0.000000 0.000000 6.408422\nMn Cu As\n2 2 2\ndirect\n0.000000 0.500000 0.164020 Mn\n0.500000 0.000000 0.835980 Mn\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.776246 As\n0.500000 0.000000 0.223754 As\n","nsites":6,"nelements":3,"elements":["Mn","Cu","As"],"chemical_system":"As-Cu-Mn","density":7.323407256796659,"density_atomic":0.06840946554348379,"volume":87.70716087799518,"volume_molar":8.803081141120868,"formula_full":"Mn2 Cu2 As2","formula_reduced":"MnCuAs","formula_anonymous":"ABC","energy":-35.91418337,"energy_per_atom":-5.985697228333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.91418337,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1764149,"is_theoretical":false,"updated_at":"2021-11-28T01:36:44.547000Z","spacegroup":129}]}