{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=42","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=40","results":[{"id":"mp-20269","created_at":"2022-09-04T14:43:08.278265Z","structure_string":"Mn1 Ga1 Pt1\n1.0\n0.000000 2.923641 2.923641\n2.923641 0.000000 2.923641\n2.923641 2.923641 0.000000\nMn Ga Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Pt\n","nsites":3,"nelements":3,"elements":["Mn","Ga","Pt"],"chemical_system":"Ga-Mn-Pt","density":10.623088363237631,"density_atomic":0.06002319765559742,"volume":49.98067609149172,"volume_molar":10.033022223430992,"formula_full":"Mn1 Ga1 Pt1","formula_reduced":"MnGaPt","formula_anonymous":"ABC","energy":-18.8050817,"energy_per_atom":-6.268360566666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.8050817,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.3209462,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.857000Z","spacegroup":216},{"id":"mp-568610","created_at":"2022-09-04T14:43:08.370312Z","structure_string":"Bi1\n1.0\n-1.993848 1.993848 1.993848\n1.993848 -1.993848 1.993848\n1.993848 1.993848 -1.993848\nBi\n1\ndirect\n0.000000 0.000000 0.000000 Bi\n","nsites":1,"nelements":1,"elements":["Bi"],"chemical_system":"Bi","density":10.945069438495326,"density_atomic":0.03154015822027858,"volume":31.70561139915447,"volume_molar":19.093565472756875,"formula_full":"Bi1","formula_reduced":"Bi","formula_anonymous":"A","energy":-3.75067891,"energy_per_atom":-3.75067891,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-3.75067891,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.64e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.241000Z","spacegroup":229},{"id":"mp-1227028","created_at":"2022-09-04T14:43:08.324389Z","structure_string":"Ca1 Yb1 Al4\n1.0\n0.000000 3.997882 3.997882\n3.997882 0.000000 3.997882\n3.997882 3.997882 0.000000\nCa Yb Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Yb\n0.625106 0.625106 0.124683 Al\n0.625106 0.124683 0.625106 Al\n0.124683 0.625106 0.625106 Al\n0.625106 0.625106 0.625106 Al\n","nsites":6,"nelements":3,"elements":["Ca","Yb","Al"],"chemical_system":"Al-Ca-Yb","density":4.171516386979931,"density_atomic":0.04694953986127689,"volume":127.79677964317365,"volume_molar":12.826836594764906,"formula_full":"Ca1 Yb1 Al4","formula_reduced":"CaYbAl4","formula_anonymous":"ABC4","energy":-20.53534657,"energy_per_atom":-3.422557761666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.53534657,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0050949,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.636000Z","spacegroup":216},{"id":"mp-1095893","created_at":"2022-09-04T14:43:08.342488Z","structure_string":"Ti1 Tc2 Sn1\n1.0\n-4.767045 5.537080 7.823677\n4.767045 -5.537080 7.823677\n4.767045 5.537080 -7.823677\nTi Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.225902 0.225902 Tc\n0.000000 0.774098 0.774098 Tc\n0.000000 0.500000 0.500000 Sn\n","nsites":4,"nelements":3,"elements":["Ti","Tc","Sn"],"chemical_system":"Sn-Tc-Ti","density":0.7288671804513044,"density_atomic":0.00484238190236991,"volume":826.0397632087547,"volume_molar":124.36319318500475,"formula_full":"Ti1 Tc2 Sn1","formula_reduced":"TiTc2Sn","formula_anonymous":"ABC2","energy":-19.97421664,"energy_per_atom":-4.99355416,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.97421664,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.2168314,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.612000Z","spacegroup":71},{"id":"mp-1185006","created_at":"2022-09-04T14:43:07.585113Z","structure_string":"K1 Sr3\n1.0\n6.152297 0.000000 0.000000\n0.000000 6.152297 0.000000\n0.000000 0.000000 6.152297\nK Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n","nsites":4,"nelements":2,"elements":["K","Sr"],"chemical_system":"K-Sr","density":2.153199106789474,"density_atomic":0.01717703154359202,"volume":232.8691072056755,"volume_molar":35.05926355620271,"formula_full":"K1 Sr3","formula_reduced":"KSr3","formula_anonymous":"AB3","energy":-5.75997467,"energy_per_atom":-1.4399936675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.75997467,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022415,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.600000Z","spacegroup":221},{"id":"mp-1247175","created_at":"2022-09-04T14:43:08.436003Z","structure_string":"Mg2 V2 Fe2 S8\n1.0\n6.200066 -0.002471 3.575651\n2.043508 5.759338 3.611694\n0.029676 0.065174 7.099836\nMg V Fe S\n2 2 2 8\ndirect\n0.874828 0.875290 0.875381 Mg\n0.125165 0.124720 0.124625 Mg\n0.499999 0.500026 0.999979 V\n0.500000 0.999971 0.500040 V\n0.500003 0.500003 0.499989 Fe\n0.000006 0.499993 0.500000 Fe\n0.752721 0.729800 0.729877 S\n0.259606 0.279674 0.700996 S\n0.259567 0.701038 0.279686 S\n0.712674 0.269963 0.269915 S\n0.740424 0.298970 0.720299 S\n0.287308 0.730029 0.730074 S\n0.247300 0.270188 0.270133 S\n0.740403 0.720329 0.299006 S\n","nsites":14,"nelements":4,"elements":["Mg","V","Fe","S"],"chemical_system":"Fe-Mg-S-V","density":3.418448974220062,"density_atomic":0.05556345977378781,"volume":251.96415156646765,"volume_molar":10.838311337194591,"formula_full":"Mg2 V2 Fe2 S8","formula_reduced":"MgVFeS4","formula_anonymous":"ABCD4","energy":-86.00693175,"energy_per_atom":-6.143352267857144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.98293175,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9090851,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.051000Z","spacegroup":74},{"id":"mp-867418","created_at":"2022-09-04T14:43:06.930067Z","structure_string":"Th1 Pb1 Au2\n1.0\n0.000000 3.650443 3.650443\n3.650443 0.000000 3.650443\n3.650443 3.650443 0.000000\nTh Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Pb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n","nsites":4,"nelements":3,"elements":["Th","Pb","Au"],"chemical_system":"Au-Pb-Th","density":14.2205579214565,"density_atomic":0.041114336032695556,"volume":97.28966550302698,"volume_molar":14.647301503813617,"formula_full":"Th1 Pb1 Au2","formula_reduced":"ThPbAu2","formula_anonymous":"ABC2","energy":-19.84136966,"energy_per_atom":-4.960342415,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.84136966,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001089,"is_theoretical":true,"updated_at":"2021-11-28T01:35:56.042000Z","spacegroup":225},{"id":"mp-1250310","created_at":"2022-09-04T14:43:08.481395Z","structure_string":"Mg8 Si14\n1.0\n14.780538 -0.040988 0.165925\n0.666683 4.355787 0.000090\n0.047471 -0.007619 5.802496\nMg Si\n8 14\ndirect\n0.088494 0.484498 0.204207 Mg\n0.477191 0.297622 0.452584 Mg\n0.601064 0.740100 0.211078 Mg\n0.350729 0.858686 0.693315 Mg\n0.131937 0.466045 0.706873 Mg\n0.847642 0.110666 0.214459 Mg\n0.567120 0.751077 0.720431 Mg\n0.387829 0.841198 0.186134 Mg\n0.024263 0.019396 0.492745 Si\n0.020810 0.011570 0.918507 Si\n0.931702 0.560098 0.498314 Si\n0.932246 0.568432 0.922069 Si\n0.472217 0.297363 0.950384 Si\n0.669740 0.207960 0.919163 Si\n0.758477 0.666955 0.922793 Si\n0.194805 0.931880 0.989536 Si\n0.282537 0.392955 0.408156 Si\n0.672404 0.203351 0.486113 Si\n0.758582 0.657562 0.490915 Si\n0.194263 0.941016 0.409399 Si\n0.289051 0.387157 0.988325 Si\n0.843247 0.104380 0.718192 Si\n","nsites":22,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.611217505315022,"density_atomic":0.058871825004753325,"volume":373.69318851969877,"volume_molar":10.22924082872201,"formula_full":"Mg8 Si14","formula_reduced":"Mg4Si7","formula_anonymous":"A4B7","energy":-83.8576762,"energy_per_atom":-3.8117125545454544,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.8516762,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002143,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.231000Z","spacegroup":1},{"id":"mp-1073157","created_at":"2022-09-04T14:43:08.920047Z","structure_string":"Mg4 Si6\n1.0\n4.821950 0.000000 0.000000\n-1.777711 5.608214 0.000000\n-1.564537 -1.544973 6.963509\nMg Si\n4 6\ndirect\n0.193238 0.810131 0.895709 Mg\n0.806762 0.189869 0.104291 Mg\n0.676899 0.241179 0.686815 Mg\n0.323101 0.758821 0.313185 Mg\n0.195942 0.417339 0.562172 Si\n0.804058 0.582661 0.437828 Si\n0.639824 0.777262 0.693394 Si\n0.360176 0.222738 0.306606 Si\n0.282343 0.313917 0.914847 Si\n0.717657 0.686083 0.085153 Si\n","nsites":10,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.343252919455399,"density_atomic":0.053103675200738915,"volume":188.31088361019604,"volume_molar":11.340346477405774,"formula_full":"Mg4 Si6","formula_reduced":"Mg2Si3","formula_anonymous":"A2B3","energy":-37.0842839,"energy_per_atom":-3.7084283900000004,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.5102839,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014046,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.630000Z","spacegroup":2},{"id":"mp-1199068","created_at":"2022-09-04T14:43:08.925472Z","structure_string":"Pr2 Cd40 Ni4\n1.0\n0.000000 7.905750 7.905750\n7.905750 0.000000 7.905750\n7.905750 7.905750 0.000000\nPr Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.569091 0.300178 0.300178 Cd\n0.300178 0.569091 0.830552 Cd\n0.300178 0.830552 0.569091 Cd\n0.830552 0.300178 0.300178 Cd\n0.300178 0.300178 0.569091 Cd\n0.569091 0.830552 0.300178 Cd\n0.830552 0.569091 0.300178 Cd\n0.300178 0.300178 0.830552 Cd\n0.300178 0.569091 0.300178 Cd\n0.830552 0.300178 0.569091 Cd\n0.569091 0.300178 0.830552 Cd\n0.300178 0.830552 0.300178 Cd\n0.680909 0.949822 0.949822 Cd\n0.949822 0.680909 0.419448 Cd\n0.949822 0.419448 0.680909 Cd\n0.419448 0.949822 0.949822 Cd\n0.949822 0.949822 0.680909 Cd\n0.680909 0.419448 0.949822 Cd\n0.419448 0.680909 0.949822 Cd\n0.949822 0.949822 0.419448 Cd\n0.949822 0.680909 0.949822 Cd\n0.419448 0.949822 0.680909 Cd\n0.680909 0.949822 0.419448 Cd\n0.949822 0.419448 0.949822 Cd\n0.863430 0.863430 0.136570 Cd\n0.136570 0.136570 0.863430 Cd\n0.863430 0.136570 0.863430 Cd\n0.136570 0.863430 0.136570 Cd\n0.136570 0.863430 0.863430 Cd\n0.863430 0.136570 0.136570 Cd\n0.386570 0.386570 0.113430 Cd\n0.113430 0.113430 0.386570 Cd\n0.386570 0.113430 0.386570 Cd\n0.113430 0.386570 0.113430 Cd\n0.113430 0.386570 0.386570 Cd\n0.386570 0.113430 0.113430 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n","nsites":46,"nelements":3,"elements":["Pr","Cd","Ni"],"chemical_system":"Cd-Ni-Pr","density":8.423451505694805,"density_atomic":0.0465477406446526,"volume":988.2327125427188,"volume_molar":12.9375576055845,"formula_full":"Pr2 Cd40 Ni4","formula_reduced":"Pr(Cd10Ni)2","formula_anonymous":"AB2C20","energy":-74.11953593,"energy_per_atom":-1.611294259347826,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.11953593,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0303562,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.408000Z","spacegroup":227},{"id":"mp-1180232","created_at":"2022-09-04T14:43:08.979181Z","structure_string":"Na2 Ca4 Al4 As4 O22 F8\n1.0\n10.927958 0.000000 0.000000\n0.000000 5.620281 0.000000\n0.000000 2.527088 9.371749\nNa Ca Al As O F\n2 4 4 4 22 8\ndirect\n0.750000 0.498377 0.829074 Na\n0.250000 0.501623 0.170926 Na\n0.913842 0.107427 0.641568 Ca\n0.413842 0.892573 0.358432 Ca\n0.086158 0.892573 0.358432 Ca\n0.586158 0.107427 0.641568 Ca\n0.909449 0.484544 0.237222 Al\n0.409449 0.515456 0.762778 Al\n0.090551 0.515456 0.762778 Al\n0.590551 0.484544 0.237222 Al\n0.750000 0.875029 0.002744 As\n0.250000 0.124971 0.997256 As\n0.750000 0.676898 0.460416 As\n0.250000 0.323102 0.539584 As\n0.750000 0.366716 0.275566 O\n0.250000 0.633284 0.724434 O\n0.068734 0.796714 0.844903 O\n0.568734 0.203286 0.155097 O\n0.931266 0.203286 0.155097 O\n0.431266 0.796714 0.844903 O\n0.750000 0.953081 0.820247 O\n0.250000 0.046919 0.179753 O\n0.877320 0.697986 0.057625 O\n0.377320 0.302014 0.942375 O\n0.122680 0.302014 0.942375 O\n0.622680 0.697986 0.057625 O\n0.750000 0.385972 0.572713 O\n0.250000 0.614028 0.427287 O\n0.750000 0.885162 0.558088 O\n0.250000 0.114838 0.441912 O\n0.120138 0.295457 0.646806 O\n0.620138 0.704543 0.353194 O\n0.879862 0.704543 0.353194 O\n0.379862 0.295457 0.646806 O\n0.750000 0.159301 0.048201 O\n0.250000 0.840699 0.951799 O\n0.936140 0.402180 0.780825 F\n0.436140 0.597820 0.219175 F\n0.063860 0.597820 0.219175 F\n0.563860 0.402180 0.780825 F\n0.031267 0.769893 0.604608 F\n0.531267 0.230107 0.395392 F\n0.968733 0.230107 0.395392 F\n0.468733 0.769893 0.604608 F\n","nsites":44,"nelements":6,"elements":["Na","Ca","Al","As","O","F"],"chemical_system":"Al-As-Ca-F-Na-O","density":3.2249713240153817,"density_atomic":0.07644251744046889,"volume":575.5959049133339,"volume_molar":7.877999000608347,"formula_full":"Na2 Ca4 Al4 As4 O22 F8","formula_reduced":"NaCa2Al2As2O11F4","formula_anonymous":"AB2C2D2E4F11","energy":-275.02031665,"energy_per_atom":-6.250461742045454,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-256.21031665,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9713327,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.090000Z","spacegroup":11},{"id":"mp-1040953","created_at":"2022-09-04T14:43:09.830288Z","structure_string":"Ca6 Co12 O24\n1.0\n6.192785 0.000000 0.000000\n3.058361 5.422646 0.000000\n0.121043 0.207545 15.283615\nCa Co O\n6 12 24\ndirect\n0.832532 0.334290 0.958570 Ca\n0.499786 0.002129 0.618503 Ca\n0.498343 0.002089 0.000973 Ca\n0.165628 0.667213 0.284369 Ca\n0.833749 0.331520 0.714110 Ca\n0.500484 0.999452 0.374006 Ca\n0.833315 0.832682 0.829949 Co\n0.334871 0.330615 0.829602 Co\n0.500326 0.501364 0.499054 Co\n0.333245 0.833119 0.829895 Co\n0.171994 0.660238 0.663915 Co\n0.001431 0.999215 0.500116 Co\n0.163249 0.167107 0.169391 Co\n0.999154 0.500448 0.499434 Co\n0.669304 0.169195 0.170267 Co\n0.831226 0.336662 0.335426 Co\n0.666825 0.664029 0.169258 Co\n0.166171 0.667702 0.047970 Co\n0.650589 0.698854 0.893150 O\n0.500626 0.999728 0.760180 O\n0.643519 0.161765 0.890953 O\n0.195535 0.157780 0.891907 O\n0.444314 0.523832 0.756802 O\n0.304912 0.387515 0.578840 O\n0.035286 0.520414 0.756719 O\n0.166349 0.668019 0.912394 O\n0.312111 0.802589 0.576383 O\n0.169818 0.660994 0.432132 O\n0.029115 0.941343 0.756372 O\n0.885618 0.810311 0.575251 O\n0.121399 0.184747 0.428094 O\n0.973034 0.053854 0.246938 O\n0.690275 0.193290 0.424677 O\n0.829969 0.338919 0.568155 O\n0.834688 0.333249 0.102825 O\n0.974495 0.467670 0.249906 O\n0.692320 0.619686 0.422190 O\n0.552885 0.471789 0.246100 O\n0.824937 0.837476 0.101822 O\n0.499099 0.000714 0.231020 O\n0.333257 0.839599 0.101376 O\n0.334220 0.326791 0.101006 O\n","nsites":42,"nelements":3,"elements":["Ca","Co","O"],"chemical_system":"Ca-Co-O","density":4.308404572292493,"density_atomic":0.08183252369701434,"volume":513.2433670933257,"volume_molar":7.359104287553237,"formula_full":"Ca6 Co12 O24","formula_reduced":"Ca(CoO2)2","formula_anonymous":"AB2C4","energy":-290.14416408,"energy_per_atom":-6.908194382857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.00016408,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.1149598,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.304000Z","spacegroup":1}]}