{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12170","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12168","results":[{"id":"mp-1175419","created_at":"2022-09-04T14:42:11.110257Z","structure_string":"Li9 Co7 O16\n1.0\n5.688671 0.000000 0.000000\n-1.428058 -6.253103 0.000000\n-1.438061 0.189959 -7.411322\nLi Co O\n9 7 16\ndirect\n0.621108 0.128954 0.877982 Li\n0.624918 0.623505 0.369806 Li\n0.877441 0.377943 0.625637 Li\n0.866073 0.867370 0.121198 Li\n0.122559 0.622057 0.374363 Li\n0.133927 0.132630 0.878802 Li\n0.378892 0.871046 0.122018 Li\n0.375082 0.376495 0.630194 Li\n0.500000 0.500000 0.000000 Li\n0.747293 0.250736 0.246983 Co\n0.000000 0.500000 0.000000 Co\n0.748200 0.748912 0.752735 Co\n0.000000 0.000000 0.500000 Co\n0.252707 0.749264 0.753017 Co\n0.251800 0.251088 0.247265 Co\n0.500000 0.000000 0.500000 Co\n0.441437 0.189796 0.083400 O\n0.444786 0.705367 0.577250 O\n0.710975 0.457012 0.820066 O\n0.694890 0.955381 0.325804 O\n0.945169 0.707296 0.576515 O\n0.944791 0.206244 0.074086 O\n0.194908 0.957869 0.326638 O\n0.178045 0.457182 0.821362 O\n0.805092 0.042131 0.673362 O\n0.821955 0.542818 0.178638 O\n0.054831 0.292704 0.423485 O\n0.055209 0.793756 0.925914 O\n0.289025 0.542988 0.179934 O\n0.305110 0.044619 0.674196 O\n0.558563 0.810204 0.916600 O\n0.555214 0.294633 0.422750 O\n","nsites":32,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.604256391535456,"density_atomic":0.12138021322650917,"volume":263.6344025882076,"volume_molar":4.96138587988967,"formula_full":"Li9 Co7 O16","formula_reduced":"Li9Co7O16","formula_anonymous":"A7B9C16","energy":-202.23337267,"energy_per_atom":-6.3197928959375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.77537267,"band_gap":0.0916999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9997587,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.277000Z","spacegroup":2},{"id":"mp-10013","created_at":"2022-09-04T14:42:11.145393Z","structure_string":"Sn1 S1\n1.0\n0.000000 3.265142 3.265142\n3.265142 0.000000 3.265142\n3.265142 3.265142 0.000000\nSn S\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 S\n","nsites":2,"nelements":2,"elements":["Sn","S"],"chemical_system":"S-Sn","density":3.5961866036389187,"density_atomic":0.028727231880383366,"volume":69.62035215671848,"volume_molar":20.963178022426415,"formula_full":"Sn1 S1","formula_reduced":"SnS","formula_anonymous":"AB","energy":-8.9676165,"energy_per_atom":-4.48380825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.4646165,"band_gap":0.1654,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002162,"is_theoretical":false,"updated_at":"2021-11-28T01:35:41.393000Z","spacegroup":216},{"id":"mp-1519079","created_at":"2022-09-04T14:42:11.215767Z","structure_string":"Eu1 Ti4 Sn1 O12\n1.0\n0.000000 3.806593 3.805048\n0.000000 -3.806593 3.805048\n7.788260 0.000000 0.000000\nEu Ti Sn O\n1 4 1 12\ndirect\n0.487502 0.487502 0.500000 Eu\n0.500118 0.000188 0.746704 Ti\n0.500118 0.000188 0.253296 Ti\n0.000188 0.500118 0.253296 Ti\n0.000188 0.500118 0.746704 Ti\n0.017786 0.017786 0.000000 Sn\n0.704781 0.298333 0.733821 O\n0.298333 0.704781 0.733821 O\n0.298333 0.704781 0.266179 O\n0.704781 0.298333 0.266179 O\n0.822227 0.822227 0.819474 O\n0.226359 0.226359 0.714767 O\n0.226359 0.226359 0.285233 O\n0.822227 0.822227 0.180526 O\n0.394296 -0.000847 0.000000 O\n0.540838 0.954212 0.500000 O\n-0.000847 0.394296 0.000000 O\n0.954212 0.540838 0.500000 O\n","nsites":18,"nelements":4,"elements":["Eu","Ti","Sn","O"],"chemical_system":"Eu-O-Sn-Ti","density":4.8144793723953025,"density_atomic":0.07978210371633015,"volume":225.61450703280565,"volume_molar":7.548235104719809,"formula_full":"Eu1 Ti4 Sn1 O12","formula_reduced":"EuTi4SnO12","formula_anonymous":"ABC4D12","energy":-158.73835903999998,"energy_per_atom":-8.818797724444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.49435904,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9153969,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.462000Z","spacegroup":38},{"id":"mp-1385162","created_at":"2022-09-04T14:42:11.216729Z","structure_string":"Li3 Fe2 Co2 O8\n1.0\n-5.727661 0.000000 0.000000\n2.860824 4.991219 0.000000\n-0.043791 -3.255222 -4.763415\nLi Fe Co O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.230481 0.760102 0.210256 O\n0.247357 0.218603 0.774645 O\n0.216446 0.239225 0.225834 O\n0.248756 0.753868 0.769065 O\n0.751244 0.246132 0.230935 O\n0.783554 0.760775 0.774166 O\n0.752643 0.781397 0.225355 O\n0.769519 0.239898 0.789744 O\n","nsites":15,"nelements":4,"elements":["Li","Fe","Co","O"],"chemical_system":"Co-Fe-Li-O","density":4.613905649925477,"density_atomic":0.11015111752144592,"volume":136.17655760123876,"volume_molar":5.467162653912719,"formula_full":"Li3 Fe2 Co2 O8","formula_reduced":"Li3Fe2(CoO4)2","formula_anonymous":"A2B2C3D8","energy":-59.69650935,"energy_per_atom":-3.97976729,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.41250935,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9778187,"is_theoretical":true,"updated_at":"2021-11-28T01:35:41.434000Z","spacegroup":2},{"id":"mp-1207739","created_at":"2022-09-04T14:42:11.222635Z","structure_string":"Tm2 Tl2 W4 O16\n1.0\n5.282611 5.463614 0.000000\n-5.282611 5.463614 0.000000\n0.000000 4.831719 5.683884\nTm Tl W O\n2 2 4 16\ndirect\n0.776751 0.223249 0.750000 Tm\n0.223249 0.776751 0.250000 Tm\n0.204997 0.795003 0.750000 Tl\n0.795003 0.204997 0.250000 Tl\n0.701840 0.690884 0.783884 W\n0.298160 0.309116 0.216116 W\n0.309116 0.298160 0.716116 W\n0.690884 0.701840 0.283884 W\n0.620119 0.755871 0.559264 O\n0.379881 0.244129 0.440736 O\n0.244129 0.379881 0.940736 O\n0.755871 0.620119 0.059264 O\n0.369144 0.057383 0.882075 O\n0.630856 0.942617 0.117925 O\n0.942617 0.630856 0.617925 O\n0.057383 0.369144 0.382075 O\n0.592766 0.370314 0.962882 O\n0.407234 0.629686 0.037118 O\n0.629686 0.407234 0.537118 O\n0.370314 0.592766 0.462882 O\n0.780024 0.958968 0.691410 O\n0.219976 0.041032 0.308590 O\n0.041032 0.219976 0.808590 O\n0.958968 0.780024 0.191410 O\n","nsites":24,"nelements":4,"elements":["Tm","Tl","W","O"],"chemical_system":"O-Tl-Tm-W","density":8.796124830794412,"density_atomic":0.07314883259522068,"volume":328.0981958086381,"volume_molar":8.23272299275692,"formula_full":"Tm2 Tl2 W4 O16","formula_reduced":"TmTl(WO4)2","formula_anonymous":"ABC2D8","energy":-204.99995308,"energy_per_atom":-8.541664711666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.25595308,"band_gap":2.7311,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002067,"is_theoretical":true,"updated_at":"2021-11-28T01:35:47.446000Z","spacegroup":15},{"id":"mp-1219890","created_at":"2022-09-04T14:42:11.225157Z","structure_string":"Rb3 Ge7 H1 O20\n1.0\n5.583727 -5.537913 0.000000\n5.583727 5.537913 0.000000\n0.091251 0.000000 7.863724\nRb Ge H O\n3 7 1 20\ndirect\n0.986099 0.476874 0.986099 Rb\n0.986099 0.986099 0.476874 Rb\n0.476874 0.986099 0.986099 Rb\n0.982804 0.487711 0.487711 Ge\n0.487711 0.982804 0.487711 Ge\n0.487711 0.487711 0.982804 Ge\n0.352372 0.352372 0.352372 Ge\n0.325853 0.637364 0.637364 Ge\n0.637364 0.637364 0.325853 Ge\n0.637364 0.325853 0.637364 Ge\n0.548837 0.548837 0.548837 H\n0.820332 0.820332 0.820332 O\n0.795654 0.229819 0.229819 O\n0.229819 0.229819 0.795654 O\n0.229819 0.795654 0.229819 O\n0.118188 0.360820 0.360820 O\n0.360820 0.118188 0.360820 O\n0.360820 0.360820 0.118188 O\n0.097673 0.623893 0.623893 O\n0.346036 0.867692 0.621618 O\n0.346036 0.621618 0.867692 O\n0.867692 0.621618 0.346036 O\n0.621618 0.867692 0.346036 O\n0.623893 0.623893 0.097673 O\n0.867692 0.346036 0.621618 O\n0.623893 0.097673 0.623893 O\n0.621618 0.346036 0.867692 O\n0.619929 0.619929 0.619929 O\n0.608705 0.381988 0.381988 O\n0.381988 0.381988 0.608705 O\n0.381988 0.608705 0.381988 O\n","nsites":31,"nelements":4,"elements":["Rb","Ge","H","O"],"chemical_system":"Ge-H-O-Rb","density":3.7076788065732753,"density_atomic":0.06374309266136748,"volume":486.327203555783,"volume_molar":9.447518952355153,"formula_full":"Rb3 Ge7 H1 O20","formula_reduced":"Rb3Ge7HO20","formula_anonymous":"AB3C7D20","energy":-184.78182421,"energy_per_atom":-5.960704006774193,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-171.04182421,"band_gap":0.7964,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9999515,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.536000Z","spacegroup":160},{"id":"mp-569052","created_at":"2022-09-04T14:42:11.232568Z","structure_string":"Ag4 Se12 I4\n1.0\n5.101597 0.000000 0.000000\n0.000000 8.251258 0.000000\n0.000000 0.000000 15.050090\nAg Se I\n4 12 4\ndirect\n0.697708 0.250000 0.750000 Ag\n0.302292 0.750000 0.250000 Ag\n0.302292 0.750000 0.750000 Ag\n0.697708 0.250000 0.250000 Ag\n0.385662 0.369795 0.621132 Se\n0.614338 0.869795 0.878868 Se\n0.600801 0.261043 0.000000 Se\n0.614338 0.869795 0.121132 Se\n0.399199 0.738957 0.000000 Se\n0.614338 0.630205 0.621132 Se\n0.385662 0.369795 0.378868 Se\n0.600801 0.238957 0.500000 Se\n0.399199 0.761043 0.500000 Se\n0.614338 0.630205 0.378868 Se\n0.385662 0.130205 0.121132 Se\n0.385662 0.130205 0.878868 Se\n0.000000 0.500000 0.165775 I\n0.000000 0.000000 0.334225 I\n0.000000 0.000000 0.665775 I\n0.000000 0.500000 0.834225 I\n","nsites":20,"nelements":3,"elements":["Ag","Se","I"],"chemical_system":"Ag-I-Se","density":4.944996330259913,"density_atomic":0.03156927317807804,"volume":633.5274140517166,"volume_molar":19.075956313691197,"formula_full":"Ag4 Se12 I4","formula_reduced":"AgSe3I","formula_anonymous":"ABC3","energy":-62.83898554,"energy_per_atom":-3.141949277,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.322985540000005,"band_gap":1.3964,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.2e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:37.896000Z","spacegroup":53},{"id":"mp-505246","created_at":"2022-09-04T14:42:11.129064Z","structure_string":"Na2 Co6 P6 H4 O24\n1.0\n6.101435 5.990338 0.000000\n-6.101435 5.990338 0.000000\n0.000000 2.722403 6.033978\nNa Co P H O\n2 6 6 4 24\ndirect\n0.956581 0.043419 0.250000 Na\n0.043419 0.956581 0.750000 Na\n0.723849 0.276151 0.750000 Co\n0.276151 0.723849 0.250000 Co\n0.625987 0.950400 0.625658 Co\n0.049600 0.374013 0.874342 Co\n0.374013 0.049600 0.374342 Co\n0.950400 0.625987 0.125658 Co\n0.317426 0.682574 0.750000 P\n0.682574 0.317426 0.250000 P\n0.328140 0.106102 0.889538 P\n0.893898 0.671860 0.610462 P\n0.671860 0.893898 0.110462 P\n0.106102 0.328140 0.389538 P\n0.387821 0.375913 0.810887 H\n0.624087 0.612179 0.689113 H\n0.612179 0.624087 0.189113 H\n0.375913 0.387821 0.310887 H\n0.720884 0.207487 0.460733 O\n0.792513 0.279116 0.039267 O\n0.279116 0.792513 0.539267 O\n0.207487 0.720884 0.960733 O\n0.500976 0.715454 0.731873 O\n0.284546 0.499024 0.768127 O\n0.499024 0.284546 0.268127 O\n0.715454 0.500976 0.231873 O\n0.671698 0.018084 0.887525 O\n0.981916 0.328302 0.612475 O\n0.328302 0.981916 0.112475 O\n0.018084 0.671698 0.387525 O\n0.733129 0.551030 0.655579 O\n0.448970 0.266871 0.844421 O\n0.266871 0.448970 0.344421 O\n0.551030 0.733129 0.155579 O\n0.393031 0.035064 0.696519 O\n0.964936 0.606969 0.803481 O\n0.606969 0.964936 0.303481 O\n0.035064 0.393031 0.196519 O\n0.845668 0.846388 0.595651 O\n0.153612 0.154332 0.904349 O\n0.154332 0.153612 0.404349 O\n0.846388 0.845668 0.095651 O\n","nsites":42,"nelements":5,"elements":["Na","Co","P","H","O"],"chemical_system":"Co-H-Na-O-P","density":3.664718699006859,"density_atomic":0.09522089420432987,"volume":441.079663774993,"volume_molar":6.324390051491621,"formula_full":"Na2 Co6 P6 H4 O24","formula_reduced":"NaCo3P3(HO6)2","formula_anonymous":"AB2C3D3E12","energy":-300.41289537,"energy_per_atom":-7.152687985,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-274.09689537,"band_gap":2.8308,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.999938,"is_theoretical":false,"updated_at":"2021-11-28T01:35:39.746000Z","spacegroup":15},{"id":"mp-1100344","created_at":"2022-09-04T14:42:11.130638Z","structure_string":"Ca8 Sn8 S24\n1.0\n3.402882 -5.893965 0.000000\n3.402882 5.893965 0.000000\n0.000000 0.000000 25.424554\nCa Sn S\n8 8 24\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.333333 0.666667 0.413736 Ca\n0.666667 0.333333 0.586264 Ca\n0.666667 0.333333 0.913736 Ca\n0.333333 0.666667 0.086264 Ca\n0.333333 0.666667 0.933594 Sn\n0.666667 0.333333 0.066406 Sn\n0.666667 0.333333 0.433594 Sn\n0.333333 0.666667 0.566406 Sn\n0.333333 0.666667 0.811391 Sn\n0.666667 0.333333 0.188609 Sn\n0.666667 0.333333 0.311391 Sn\n0.333333 0.666667 0.688609 Sn\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.497754 0.502246 0.250000 S\n0.497754 0.995507 0.250000 S\n0.004493 0.502246 0.250000 S\n0.502246 0.497754 0.750000 S\n0.502246 0.004493 0.750000 S\n0.995507 0.497754 0.750000 S\n0.838363 0.161637 0.377270 S\n0.838363 0.676726 0.377270 S\n0.323274 0.161637 0.377270 S\n0.161637 0.838363 0.622730 S\n0.161637 0.323274 0.622730 S\n0.676726 0.838363 0.622730 S\n0.161637 0.838363 0.877270 S\n0.161637 0.323274 0.877270 S\n0.676726 0.838363 0.877270 S\n0.838363 0.161637 0.122730 S\n0.838363 0.676726 0.122730 S\n0.323274 0.161637 0.122730 S\n","nsites":40,"nelements":3,"elements":["Ca","Sn","S"],"chemical_system":"Ca-S-Sn","density":3.3213338366731877,"density_atomic":0.03922132040627981,"volume":1019.8534772836334,"volume_molar":15.354252986943756,"formula_full":"Ca8 Sn8 S24","formula_reduced":"CaSnS3","formula_anonymous":"ABC3","energy":-187.84499868,"energy_per_atom":-4.696124967,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.77299868,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0152094,"is_theoretical":true,"updated_at":"2021-11-28T01:35:40.746000Z","spacegroup":194},{"id":"mp-584637","created_at":"2022-09-04T14:42:11.137721Z","structure_string":"Cr2 P6 O18\n1.0\n6.610704 0.007564 -0.013584\n3.289254 5.734270 -0.013607\n-0.007489 -0.004381 9.672110\nCr P O\n2 6 18\ndirect\n0.664100 0.667385 0.499935 Cr\n0.667381 0.664069 0.999933 Cr\n0.776621 0.935342 0.752022 P\n0.935333 0.776627 0.251965 P\n0.284568 0.778147 0.747852 P\n0.778146 0.284566 0.247814 P\n0.934545 0.285842 0.749961 P\n0.285844 0.934545 0.249917 P\n0.674454 0.406757 0.113648 O\n0.406780 0.674502 0.613716 O\n0.416259 0.673283 0.879217 O\n0.673344 0.416272 0.379152 O\n0.908436 0.414716 0.617751 O\n0.414729 0.908473 0.117676 O\n0.755658 0.186800 0.750154 O\n0.186795 0.755655 0.250095 O\n0.185794 0.055840 0.747931 O\n0.055828 0.185795 0.247875 O\n0.669854 0.911431 0.620320 O\n0.911438 0.669806 0.120246 O\n0.411382 0.914899 0.383124 O\n0.914937 0.411379 0.883197 O\n0.054035 0.757143 0.751540 O\n0.757139 0.054037 0.251483 O\n0.674907 0.913180 0.885857 O\n0.913155 0.674968 0.385779 O\n","nsites":26,"nelements":3,"elements":["Cr","P","O"],"chemical_system":"Cr-O-P","density":2.618687265422706,"density_atomic":0.07095979161459322,"volume":366.4046836723373,"volume_molar":8.48669453922342,"formula_full":"Cr2 P6 O18","formula_reduced":"Cr(PO3)3","formula_anonymous":"AB3C9","energy":-208.35872936,"energy_per_atom":-8.013797283076924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-191.99472936,"band_gap":3.3019,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.7e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.243000Z","spacegroup":9},{"id":"mp-1105573","created_at":"2022-09-04T14:42:11.162238Z","structure_string":"Ba4 Gd2 Ga2 Te10\n1.0\n7.886872 0.000000 0.000000\n-2.803047 8.957292 0.000000\n-2.325820 -3.219851 9.410389\nBa Gd Ga Te\n4 2 2 10\ndirect\n0.354984 0.514436 0.711516 Ba\n0.645016 0.485564 0.288484 Ba\n0.638516 0.980878 0.291800 Ba\n0.361484 0.019122 0.708200 Ba\n0.998712 0.733341 0.998684 Gd\n0.001288 0.266659 0.001316 Gd\n0.808206 0.873461 0.688111 Ga\n0.191794 0.126539 0.311889 Ga\n0.483832 0.741007 0.490869 Te\n0.516168 0.258993 0.509131 Te\n0.987244 0.674338 0.680218 Te\n0.012756 0.325662 0.319782 Te\n0.987162 0.160344 0.682900 Te\n0.012838 0.839656 0.317100 Te\n0.697707 0.408196 0.942654 Te\n0.302293 0.591804 0.057346 Te\n0.707724 0.909317 0.929965 Te\n0.292276 0.090683 0.070035 Te\n","nsites":18,"nelements":4,"elements":["Ba","Gd","Ga","Te"],"chemical_system":"Ba-Ga-Gd-Te","density":5.693151254048244,"density_atomic":0.027075931342910864,"volume":664.7970764895899,"volume_molar":22.241675396982206,"formula_full":"Ba4 Gd2 Ga2 Te10","formula_reduced":"Ba2GdGaTe5","formula_anonymous":"ABC2D5","energy":-100.97701769,"energy_per_atom":-5.609834316111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.75701769,"band_gap":0.7637,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0000005,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.864000Z","spacegroup":2},{"id":"mp-680185","created_at":"2022-09-04T14:42:11.155893Z","structure_string":"Cs4 Re24 Se32 I12\n1.0\n20.041580 0.000000 0.000000\n0.000000 6.675045 0.000000\n0.000000 4.754740 15.967529\nCs Re Se I\n4 24 32 12\ndirect\n0.019268 0.033771 0.747928 Cs\n0.480732 0.033771 0.247928 Cs\n0.980732 0.966229 0.252072 Cs\n0.519268 0.966229 0.752072 Cs\n0.737964 0.175896 0.541741 Re\n0.835795 0.503850 0.046632 Re\n0.335795 0.496150 0.453368 Re\n0.164205 0.496150 0.953368 Re\n0.262036 0.824104 0.458259 Re\n0.758015 0.754448 0.460802 Re\n0.237964 0.824104 0.958259 Re\n0.208626 0.531692 0.398343 Re\n0.168092 0.573498 0.543976 Re\n0.831908 0.426502 0.456024 Re\n0.295093 0.537806 0.599155 Re\n0.795093 0.462194 0.900845 Re\n0.708626 0.468308 0.101657 Re\n0.291374 0.531692 0.898343 Re\n0.331908 0.573498 0.043976 Re\n0.762036 0.175896 0.041741 Re\n0.741985 0.754448 0.960802 Re\n0.704907 0.462194 0.400845 Re\n0.258015 0.245552 0.039198 Re\n0.791374 0.468308 0.601657 Re\n0.241985 0.245552 0.539198 Re\n0.668092 0.426502 0.956024 Re\n0.204907 0.537806 0.099155 Re\n0.664205 0.503850 0.546632 Re\n0.778529 0.159808 0.392245 Se\n0.800637 0.227357 0.179933 Se\n0.858092 0.151811 0.593483 Se\n0.782462 0.770337 0.110322 Se\n0.637867 0.777858 0.409115 Se\n0.618257 0.218430 0.489518 Se\n0.877653 0.712567 0.512807 Se\n0.862133 0.777858 0.909115 Se\n0.721471 0.159808 0.892245 Se\n0.717538 0.770337 0.610322 Se\n0.278529 0.840192 0.107755 Se\n0.358092 0.848189 0.906517 Se\n0.796987 0.703044 0.322815 Se\n0.381743 0.781570 0.510482 Se\n0.300637 0.772643 0.320067 Se\n0.137867 0.222142 0.090885 Se\n0.217538 0.229663 0.889678 Se\n0.203013 0.296956 0.677185 Se\n0.377653 0.287433 0.987193 Se\n0.622347 0.712567 0.012807 Se\n0.703013 0.703044 0.822815 Se\n0.296987 0.296956 0.177185 Se\n0.221471 0.840192 0.607755 Se\n0.699363 0.227357 0.679933 Se\n0.362133 0.222142 0.590885 Se\n0.199363 0.772643 0.820067 Se\n0.641908 0.151811 0.093483 Se\n0.282462 0.229663 0.389678 Se\n0.141908 0.848189 0.406517 Se\n0.118257 0.781570 0.010482 Se\n0.122347 0.287433 0.487193 Se\n0.881743 0.218430 0.989518 Se\n0.634884 0.469818 0.249659 I\n0.455721 0.629195 0.111144 I\n0.044279 0.629195 0.611144 I\n0.955721 0.370805 0.388856 I\n0.365116 0.530182 0.750341 I\n0.544279 0.370805 0.888856 I\n0.040748 0.439701 0.884926 I\n0.459252 0.439701 0.384926 I\n0.959252 0.560299 0.115074 I\n0.134884 0.530182 0.250341 I\n0.540748 0.560299 0.615074 I\n0.865116 0.469818 0.749659 I\n","nsites":72,"nelements":4,"elements":["Cs","Re","Se","I"],"chemical_system":"Cs-I-Re-Se","density":7.035284298105872,"density_atomic":0.03370610957981691,"volume":2136.1112539405417,"volume_molar":17.866614792013955,"formula_full":"Cs4 Re24 Se32 I12","formula_reduced":"CsRe6Se8I3","formula_anonymous":"AB3C6D8","energy":-490.83874516,"energy_per_atom":-6.817204793888888,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-471.18674516,"band_gap":0.9430999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0522235,"is_theoretical":false,"updated_at":"2021-11-28T01:35:38.225000Z","spacegroup":14}]}