{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=8","results":[{"id":"mp-1209090","created_at":"2022-09-04T14:39:26.319475Z","structure_string":"Rb2 Tm2 Be2 F12\n1.0\n5.828039 0.000000 0.000000\n0.000000 6.512868 0.000000\n0.000000 2.871576 6.529615\nRb Tm Be F\n2 2 2 12\ndirect\n0.250000 0.077029 0.790086 Rb\n0.750000 0.922971 0.209914 Rb\n0.250000 0.391321 0.178748 Tm\n0.750000 0.608679 0.821252 Tm\n0.250000 0.765635 0.464939 Be\n0.750000 0.234365 0.535061 Be\n0.467316 0.759476 0.597692 F\n0.532684 0.240524 0.402308 F\n0.967316 0.240524 0.402308 F\n0.032684 0.759476 0.597692 F\n0.250000 0.566035 0.399329 F\n0.750000 0.433965 0.600671 F\n0.499270 0.671732 0.032512 F\n0.500730 0.328268 0.967488 F\n0.999270 0.328268 0.967488 F\n0.000730 0.671732 0.032512 F\n0.250000 0.994098 0.268617 F\n0.750000 0.005902 0.731383 F\n","nsites":18,"nelements":4,"elements":["Rb","Tm","Be","F"],"chemical_system":"Be-F-Rb-Tm","density":5.057128565663865,"density_atomic":0.07262567879014906,"volume":247.8462205084618,"volume_molar":8.292026815199755,"formula_full":"Rb2 Tm2 Be2 F12","formula_reduced":"RbTmBeF6","formula_anonymous":"ABCD6","energy":-111.61571031,"energy_per_atom":-6.2008727949999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.07171031,"band_gap":7.5112,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.615000Z","spacegroup":11},{"id":"mp-1031142","created_at":"2022-09-04T14:46:10.730775Z","structure_string":"Li1 Mg6 Ga1 O8\n1.0\n8.473007 0.000000 0.000000\n0.000000 4.245793 0.000000\n0.000000 0.000000 4.245793\nLi Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.238637 0.000000 0.500000 Mg\n0.761363 0.000000 0.500000 Mg\n0.238637 0.500000 0.000000 Mg\n0.761363 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ga\n0.273098 0.000000 0.000000 O\n0.726902 0.000000 0.000000 O\n0.253459 0.500000 0.500000 O\n0.746541 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Li","Mg","Ga","O"],"chemical_system":"Ga-Li-Mg-O","density":3.810382193725774,"density_atomic":0.10475259347423692,"volume":152.74084840615498,"volume_molar":5.748918055648043,"formula_full":"Li1 Mg6 Ga1 O8","formula_reduced":"LiMg6GaO8","formula_anonymous":"ABC6D8","energy":-99.49307402,"energy_per_atom":-6.21831712625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-93.99707402,"band_gap":7.496600000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:23.071000Z","spacegroup":123},{"id":"mp-1211480","created_at":"2022-09-04T14:48:24.125770Z","structure_string":"K4 Li4 Lu4 F20\n1.0\n-5.891757 0.000000 2.541105\n0.095603 0.000000 -6.238649\n0.000000 -11.724510 0.000000\nK Li Lu F\n4 4 4 20\ndirect\n0.947317 0.962513 0.349406 K\n0.052683 0.037487 0.650594 K\n0.052683 0.537487 0.849406 K\n0.947317 0.462513 0.150594 K\n0.559105 0.962567 0.745364 Li\n0.440895 0.037433 0.254636 Li\n0.440895 0.537433 0.245364 Li\n0.559105 0.462567 0.754636 Li\n0.681455 0.819999 0.997928 Lu\n0.318545 0.180001 0.002072 Lu\n0.318545 0.680001 0.497928 Lu\n0.681455 0.319999 0.502072 Lu\n0.722396 0.778246 0.809186 F\n0.277604 0.221754 0.190814 F\n0.277604 0.721754 0.309186 F\n0.722396 0.278246 0.690814 F\n0.663993 0.952979 0.530734 F\n0.336007 0.047021 0.469266 F\n0.336007 0.547021 0.030734 F\n0.663993 0.452979 0.969266 F\n0.953317 0.669503 0.506887 F\n0.046683 0.330497 0.493113 F\n0.046683 0.830497 0.006887 F\n0.953317 0.169503 0.993113 F\n0.464308 0.966853 0.896961 F\n0.535692 0.033147 0.103039 F\n0.535692 0.533147 0.396961 F\n0.464308 0.466853 0.603039 F\n0.285038 0.772995 0.671404 F\n0.714962 0.227005 0.328596 F\n0.714962 0.727005 0.171404 F\n0.285038 0.272995 0.828596 F\n","nsites":32,"nelements":4,"elements":["K","Li","Lu","F"],"chemical_system":"F-K-Li-Lu","density":4.902794713982402,"density_atomic":0.07474804364511686,"volume":428.10484983295606,"volume_molar":8.056586455414763,"formula_full":"K4 Li4 Lu4 F20","formula_reduced":"KLiLuF5","formula_anonymous":"ABCD5","energy":-190.70528646,"energy_per_atom":-5.959540201875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-181.46528646,"band_gap":7.4932,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004335,"is_theoretical":true,"updated_at":"2021-11-28T01:38:57.902000Z","spacegroup":14},{"id":"mp-1183007","created_at":"2022-09-04T14:46:27.840556Z","structure_string":"Al2 F6\n1.0\n1.298228 4.118762 7.700370\n-2.975498 4.153369 5.141499\n-1.413158 -4.151390 -2.602402\nAl F\n2 6\ndirect\n0.499876 0.749941 0.999739 Al\n0.499863 0.250059 0.999739 Al\n0.487288 0.000000 0.974576 F\n0.007459 0.931234 0.392420 F\n0.384962 0.068766 0.392420 F\n0.514222 0.500000 0.028444 F\n0.993023 0.567853 0.606331 F\n0.613308 0.432147 0.606331 F\n","nsites":8,"nelements":2,"elements":["Al","F"],"chemical_system":"Al-F","density":3.0257559731508556,"density_atomic":0.08679320775139138,"volume":92.17311132128023,"volume_molar":6.9384931332987385,"formula_full":"Al2 F6","formula_reduced":"AlF3","formula_anonymous":"AB3","energy":-49.84862537,"energy_per_atom":-6.23107817125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.07662537,"band_gap":7.4905,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000163,"is_theoretical":true,"updated_at":"2021-11-28T01:37:39.005000Z","spacegroup":15},{"id":"mp-1182902","created_at":"2022-09-04T14:47:23.779223Z","structure_string":"Al2 F6\n1.0\n3.628018 0.000000 0.000000\n0.223884 5.188453 0.000000\n0.174539 2.402588 5.339165\nAl F\n2 6\ndirect\n0.000132 0.360115 0.266053 Al\n0.999868 0.639885 0.733947 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.499580 0.644948 0.729146 F\n0.500420 0.355052 0.270854 F\n0.981275 0.721036 0.009652 F\n0.018725 0.278964 0.990348 F\n","nsites":8,"nelements":2,"elements":["Al","F"],"chemical_system":"Al-F","density":2.7749648366108435,"density_atomic":0.07959931392483208,"volume":100.50337880493078,"volume_molar":7.565568675236172,"formula_full":"Al2 F6","formula_reduced":"AlF3","formula_anonymous":"AB3","energy":-49.59059097,"energy_per_atom":-6.19882387125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.81859097,"band_gap":7.4904,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.05e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.348000Z","spacegroup":2},{"id":"mp-1209229","created_at":"2022-09-04T14:47:08.433510Z","structure_string":"Rb2 Ho2 Be2 F12\n1.0\n5.876583 0.000000 0.000000\n0.000000 6.543845 0.000000\n0.000000 2.870750 6.596095\nRb Ho Be F\n2 2 2 12\ndirect\n0.250000 0.076379 0.790251 Rb\n0.750000 0.923621 0.209749 Rb\n0.250000 0.390290 0.181283 Ho\n0.750000 0.609710 0.818717 Ho\n0.250000 0.766014 0.466121 Be\n0.750000 0.233986 0.533879 Be\n0.465335 0.760754 0.596424 F\n0.534665 0.239246 0.403576 F\n0.965335 0.239246 0.403576 F\n0.034665 0.760754 0.596424 F\n0.250000 0.564969 0.401456 F\n0.750000 0.435031 0.598544 F\n0.499110 0.673098 0.032517 F\n0.500890 0.326902 0.967483 F\n0.999110 0.326902 0.967483 F\n0.000890 0.673098 0.032517 F\n0.250000 0.993205 0.268127 F\n0.750000 0.006795 0.731873 F\n","nsites":18,"nelements":4,"elements":["Rb","Ho","Be","F"],"chemical_system":"Be-F-Ho-Rb","density":4.888880988866763,"density_atomic":0.07096230679593075,"volume":253.65579013325123,"volume_molar":8.486393737619212,"formula_full":"Rb2 Ho2 Be2 F12","formula_reduced":"RbHoBeF6","formula_anonymous":"ABCD6","energy":-111.69781407,"energy_per_atom":-6.205434115,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.15381406999998,"band_gap":7.4885,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.992000Z","spacegroup":11},{"id":"mp-557810","created_at":"2022-09-04T14:39:19.179727Z","structure_string":"Ba4 H24 F32\n1.0\n3.948864 -6.839633 0.000000\n3.948864 6.839633 0.000000\n0.000000 0.000000 12.768276\nBa H F\n4 24 32\ndirect\n0.666667 0.333333 0.563060 Ba\n0.333333 0.666667 0.063060 Ba\n0.333333 0.666667 0.436940 Ba\n0.666667 0.333333 0.936940 Ba\n0.610199 0.722795 0.665023 H\n0.112595 0.389801 0.834977 H\n0.829299 0.000000 0.000000 H\n0.887405 0.277205 0.165023 H\n0.028547 0.709162 0.250000 H\n0.290838 0.319384 0.250000 H\n0.722795 0.610199 0.165023 H\n0.277205 0.887405 0.834977 H\n0.389801 0.112595 0.334977 H\n0.277205 0.887405 0.665023 H\n0.680616 0.971453 0.250000 H\n0.170701 0.170701 0.000000 H\n0.000000 0.829299 0.000000 H\n0.610199 0.722795 0.834977 H\n0.971453 0.680616 0.750000 H\n0.319384 0.290838 0.750000 H\n0.887405 0.277205 0.334977 H\n0.829299 0.000000 0.500000 H\n0.170701 0.170701 0.500000 H\n0.389801 0.112595 0.165023 H\n0.709162 0.028547 0.750000 H\n0.112595 0.389801 0.665023 H\n0.722795 0.610199 0.334977 H\n0.000000 0.829299 0.500000 H\n0.670813 0.840996 0.750000 F\n0.440218 0.068006 0.103796 F\n0.736487 0.168731 0.750000 F\n0.440218 0.068006 0.396204 F\n0.627788 0.559782 0.396204 F\n0.159004 0.829817 0.750000 F\n0.931994 0.372212 0.103796 F\n0.931994 0.372212 0.396204 F\n0.831269 0.567756 0.750000 F\n0.068006 0.440218 0.603796 F\n0.170183 0.329187 0.750000 F\n0.168731 0.736487 0.250000 F\n0.559782 0.627788 0.896204 F\n0.000000 0.700894 0.500000 F\n0.263513 0.432244 0.250000 F\n0.299106 0.299106 0.500000 F\n0.372212 0.931994 0.603796 F\n0.329187 0.170183 0.250000 F\n0.299106 0.299106 0.000000 F\n0.559782 0.627788 0.603796 F\n0.000000 0.000000 0.500000 F\n0.700894 0.000000 0.000000 F\n0.068006 0.440218 0.896204 F\n0.000000 0.700894 0.000000 F\n0.829817 0.159004 0.250000 F\n0.372212 0.931994 0.896204 F\n0.627788 0.559782 0.103796 F\n0.840996 0.670813 0.250000 F\n0.567756 0.831269 0.250000 F\n0.432244 0.263513 0.750000 F\n0.700894 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n","nsites":60,"nelements":3,"elements":["Ba","H","F"],"chemical_system":"Ba-F-H","density":2.8444367296968482,"density_atomic":0.08699294172728225,"volume":689.7111283820757,"volume_molar":6.92256249809215,"formula_full":"Ba4 H24 F32","formula_reduced":"BaH6F8","formula_anonymous":"AB6C8","energy":-290.1007364,"energy_per_atom":-4.835012273333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-275.3167364,"band_gap":7.4867,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001325,"is_theoretical":false,"updated_at":"2021-11-28T01:34:41.800000Z","spacegroup":190},{"id":"mp-23907","created_at":"2022-09-04T14:47:07.909560Z","structure_string":"H2\n1.0\n1.950199 -3.377844 0.000000\n1.950199 3.377844 0.000000\n0.000000 0.000000 6.355691\nH\n2\ndirect\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n","nsites":2,"nelements":1,"elements":["H"],"chemical_system":"H","density":0.03997628985771613,"density_atomic":0.023884640421942032,"volume":83.73582204581426,"volume_molar":25.213445350710234,"formula_full":"H2","formula_reduced":"H","formula_anonymous":"A","energy":-2.23482046,"energy_per_atom":-1.11741023,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-2.23482046,"band_gap":7.4848,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:54.863000Z","spacegroup":194},{"id":"mp-1209268","created_at":"2022-09-04T14:40:53.543197Z","structure_string":"Rb2 Er2 Be2 F12\n1.0\n5.857541 0.000000 0.000000\n0.000000 6.524663 0.000000\n0.000000 2.882630 6.578775\nRb Er Be F\n2 2 2 12\ndirect\n0.250000 0.076942 0.790444 Rb\n0.750000 0.923058 0.209556 Rb\n0.250000 0.390698 0.179773 Er\n0.750000 0.609302 0.820227 Er\n0.250000 0.765990 0.464725 Be\n0.750000 0.234010 0.535275 Be\n0.465988 0.760426 0.596694 F\n0.534012 0.239574 0.403306 F\n0.965988 0.239574 0.403306 F\n0.034012 0.760426 0.596694 F\n0.250000 0.565945 0.400482 F\n0.750000 0.434055 0.599518 F\n0.499196 0.672880 0.032174 F\n0.500804 0.327120 0.967826 F\n0.999196 0.327120 0.967826 F\n0.000804 0.672880 0.032174 F\n0.250000 0.992761 0.269005 F\n0.750000 0.007239 0.730995 F\n","nsites":18,"nelements":4,"elements":["Rb","Er","Be","F"],"chemical_system":"Be-Er-F-Rb","density":4.962903351746944,"density_atomic":0.07159027808213449,"volume":251.43078756236793,"volume_molar":8.411953300545761,"formula_full":"Rb2 Er2 Be2 F12","formula_reduced":"RbErBeF6","formula_anonymous":"ABCD6","energy":-111.69370554,"energy_per_atom":-6.205205863333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.14970554,"band_gap":7.484199999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001371,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.682000Z","spacegroup":11},{"id":"mp-1207204","created_at":"2022-09-04T14:39:39.139105Z","structure_string":"Lu1 F3\n1.0\n-1.940252 -3.360616 0.000000\n-1.940252 3.360616 0.000000\n0.000000 0.000000 -4.264607\nLu F\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.898231 F\n0.333333 0.666667 0.101769 F\n0.000000 0.000000 0.500000 F\n","nsites":4,"nelements":2,"elements":["Lu","F"],"chemical_system":"F-Lu","density":6.925965005715767,"density_atomic":0.07192401943332469,"volume":55.61424446958359,"volume_molar":8.372920211422098,"formula_full":"Lu1 F3","formula_reduced":"LuF3","formula_anonymous":"AB3","energy":-28.06901936,"energy_per_atom":-7.01725484,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.68301936,"band_gap":7.4832,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.15e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.175000Z","spacegroup":164},{"id":"mp-720391","created_at":"2022-09-04T14:39:48.200248Z","structure_string":"B4 H16 N4 F16\n1.0\n5.781107 0.000000 0.000000\n0.000000 7.232099 0.000000\n0.000000 0.000000 8.950120\nB H N F\n4 16 4 16\ndirect\n0.250000 0.809087 0.573189 B\n0.250000 0.690913 0.073189 B\n0.750000 0.190913 0.426811 B\n0.750000 0.309087 0.926811 B\n0.250000 0.379032 0.804356 H\n0.250000 0.120968 0.304356 H\n0.750000 0.620968 0.195644 H\n0.750000 0.879032 0.695644 H\n0.250000 0.202123 0.681556 H\n0.250000 0.297877 0.181556 H\n0.750000 0.797877 0.318444 H\n0.750000 0.702123 0.818444 H\n0.105354 0.399035 0.642824 H\n0.394646 0.100965 0.142824 H\n0.605354 0.600965 0.357176 H\n0.894646 0.899035 0.857176 H\n0.894646 0.600965 0.357176 H\n0.605354 0.899035 0.857176 H\n0.394646 0.399035 0.642824 H\n0.105354 0.100965 0.142824 H\n0.250000 0.343936 0.692557 N\n0.250000 0.156064 0.192557 N\n0.750000 0.656064 0.307443 N\n0.750000 0.843936 0.807443 N\n0.250000 0.916816 0.441952 F\n0.250000 0.583184 0.941952 F\n0.750000 0.083184 0.558048 F\n0.750000 0.416816 0.058048 F\n0.250000 0.926575 0.700931 F\n0.250000 0.573425 0.200931 F\n0.750000 0.073425 0.299069 F\n0.750000 0.426575 0.799069 F\n0.049886 0.694966 0.576002 F\n0.450114 0.805034 0.076002 F\n0.549886 0.305034 0.423998 F\n0.950114 0.194966 0.923998 F\n0.950114 0.305034 0.423998 F\n0.549886 0.194966 0.923998 F\n0.450114 0.694966 0.576002 F\n0.049886 0.805034 0.076002 F\n","nsites":40,"nelements":4,"elements":["B","H","N","F"],"chemical_system":"B-F-H-N","density":1.8609924080028482,"density_atomic":0.10689459912660494,"volume":374.2003836192358,"volume_molar":5.63371845650259,"formula_full":"B4 H16 N4 F16","formula_reduced":"BH4NF4","formula_anonymous":"ABC4D4","energy":-223.80763453,"energy_per_atom":-5.59519086325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-214.97163453,"band_gap":7.481199999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:38.008000Z","spacegroup":62},{"id":"mp-1185301","created_at":"2022-09-04T14:43:13.170763Z","structure_string":"Li2 F2\n1.0\n1.569772 -2.718925 0.000000\n1.569772 2.718925 0.000000\n0.000000 0.000000 4.946425\nLi F\n2 2\ndirect\n0.666667 0.333333 0.880191 Li\n0.333333 0.666667 0.380191 Li\n0.666667 0.333333 0.494807 F\n0.333333 0.666667 0.994807 F\n","nsites":4,"nelements":2,"elements":["Li","F"],"chemical_system":"F-Li","density":2.0402521422045927,"density_atomic":0.09473375694698798,"volume":42.223597257294024,"volume_molar":6.356911151924364,"formula_full":"Li2 F2","formula_reduced":"LiF","formula_anonymous":"AB","energy":-20.27791855,"energy_per_atom":-5.0694796375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.35391855,"band_gap":7.4776,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.59e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.158000Z","spacegroup":186}]}