{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=45","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=43","results":[{"id":"mp-1027823","created_at":"2022-09-04T14:46:52.373638Z","structure_string":"Li1 Mg14 Cu1\n1.0\n6.332904 0.000000 0.000000\n-3.166452 5.484455 -0.000000\n0.000000 -0.000000 9.903517\nLi Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.163893 0.831946 0.125000 Mg\n0.168186 0.834093 0.625000 Mg\n0.668054 0.336107 0.125000 Mg\n0.665907 0.331814 0.625000 Mg\n0.668054 0.831946 0.125000 Mg\n0.665907 0.834093 0.625000 Mg\n0.328414 0.171586 0.368875 Mg\n0.328414 0.171586 0.881125 Mg\n0.328414 0.656829 0.368875 Mg\n0.328414 0.656829 0.881125 Mg\n0.843171 0.171586 0.368875 Mg\n0.843171 0.171586 0.881125 Mg\n0.833333 0.666667 0.376623 Mg\n0.833333 0.666667 0.873377 Mg\n0.166667 0.333333 0.125000 Cu\n","nsites":16,"nelements":3,"elements":["Li","Mg","Cu"],"chemical_system":"Cu-Li-Mg","density":1.9829338989843626,"density_atomic":0.04651512037174752,"volume":343.9741716699528,"volume_molar":12.946630497505376,"formula_full":"Li1 Mg14 Cu1","formula_reduced":"LiMg14Cu","formula_anonymous":"ABC14","energy":-28.23321845,"energy_per_atom":-1.764576153125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.23321845,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:37:38.514000Z","spacegroup":187},{"id":"mp-1093917","created_at":"2022-09-04T14:46:53.443445Z","structure_string":"Ti2 Be1 Re1\n1.0\n-4.770232 6.578316 8.922851\n4.770232 -6.578316 8.922851\n4.770232 6.578316 -8.922851\nTi Be Re\n2 1 1\ndirect\n0.000000 0.272946 0.272946 Ti\n0.000000 0.727054 0.727054 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Re\n","nsites":4,"nelements":3,"elements":["Ti","Be","Re"],"chemical_system":"Be-Re-Ti","density":0.43137437524796335,"density_atomic":0.0035714298651637203,"volume":1119.9995942848043,"volume_molar":168.6198801981496,"formula_full":"Ti2 Be1 Re1","formula_reduced":"Ti2BeRe","formula_anonymous":"ABC2","energy":-17.9497747,"energy_per_atom":-4.487443675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.9497747,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.1083265,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.011000Z","spacegroup":71},{"id":"mp-1016235","created_at":"2022-09-04T14:46:42.629756Z","structure_string":"Ca1 Mg3\n1.0\n3.529273 0.000000 0.000000\n0.000000 5.374360 0.000000\n0.000000 0.000000 5.797461\nCa Mg\n1 3\ndirect\n0.000000 0.000000 0.173399 Ca\n0.500000 0.000000 0.663132 Mg\n0.500000 0.500000 0.344011 Mg\n0.000000 0.500000 0.819457 Mg\n","nsites":4,"nelements":2,"elements":["Ca","Mg"],"chemical_system":"Ca-Mg","density":1.7062819370963764,"density_atomic":0.036375598506069674,"volume":109.96382641876134,"volume_molar":16.55544103004969,"formula_full":"Ca1 Mg3","formula_reduced":"CaMg3","formula_anonymous":"AB3","energy":-6.71399218,"energy_per_atom":-1.678498045,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-6.71399218,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014398,"is_theoretical":true,"updated_at":"2021-11-28T01:37:38.445000Z","spacegroup":25},{"id":"mp-754524","created_at":"2022-09-04T14:46:53.389225Z","structure_string":"Ce1 Ti1 O3\n1.0\n3.942692 0.000000 0.000000\n0.000000 3.942692 0.000000\n0.000000 0.000000 3.942692\nCe Ti O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ce","Ti","O"],"chemical_system":"Ce-O-Ti","density":6.393636591786039,"density_atomic":0.08158145550859164,"volume":61.288438271041045,"volume_molar":7.381752044575604,"formula_full":"Ce1 Ti1 O3","formula_reduced":"CeTiO3","formula_anonymous":"ABC3","energy":-46.1646978,"energy_per_atom":-9.23293956,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.1036978,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.3650876,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.622000Z","spacegroup":221},{"id":"mp-867806","created_at":"2022-09-04T14:46:53.398600Z","structure_string":"Li1 La2 Ir1\n1.0\n0.000000 3.660009 3.660009\n3.660009 0.000000 3.660009\n3.660009 3.660009 0.000000\nLi La Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ir\n","nsites":4,"nelements":3,"elements":["Li","La","Ir"],"chemical_system":"Ir-La-Li","density":8.077235413508564,"density_atomic":0.0407928018362077,"volume":98.05651536417876,"volume_molar":14.762753448954681,"formula_full":"Li1 La2 Ir1","formula_reduced":"LiLa2Ir","formula_anonymous":"ABC2","energy":-22.13325916,"energy_per_atom":-5.53331479,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.13325916,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006326,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.647000Z","spacegroup":225},{"id":"mp-1180961","created_at":"2022-09-04T14:46:53.432617Z","structure_string":"K2\n1.0\n-2.213986 2.213986 7.907082\n2.213986 -2.213986 7.907082\n2.213986 2.213986 -7.907082\nK\n2\ndirect\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n","nsites":2,"nelements":1,"elements":["K"],"chemical_system":"K","density":0.8375504824566326,"density_atomic":0.012900425084217978,"volume":155.03365097997775,"volume_molar":46.6817234369069,"formula_full":"K2","formula_reduced":"K","formula_anonymous":"A","energy":-2.07759152,"energy_per_atom":-1.03879576,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-2.07759152,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020308,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.111000Z","spacegroup":141},{"id":"mp-1009787","created_at":"2022-09-04T14:46:53.452197Z","structure_string":"Ru1 C1\n1.0\n0.000000 2.160960 2.160960\n2.160960 0.000000 2.160960\n2.160960 2.160960 0.000000\nRu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 C\n","nsites":2,"nelements":2,"elements":["Ru","C"],"chemical_system":"C-Ru","density":9.30395081632495,"density_atomic":0.09909684227173766,"volume":20.182277801705478,"volume_molar":6.077025888964688,"formula_full":"Ru1 C1","formula_reduced":"RuC","formula_anonymous":"AB","energy":-16.68372393,"energy_per_atom":-8.341861965,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.68372393,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002097,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.715000Z","spacegroup":225},{"id":"mp-23252","created_at":"2022-09-04T14:46:53.689487Z","structure_string":"Ce8 Bi6\n1.0\n-4.857054 4.857054 4.857054\n4.857054 -4.857054 4.857054\n4.857054 4.857054 -4.857054\nCe Bi\n8 6\ndirect\n0.649003 0.649003 0.649003 Ce\n0.850997 0.500000 0.000000 Ce\n0.500000 0.000000 0.850997 Ce\n0.500000 0.000000 0.350997 Ce\n0.350997 0.500000 0.000000 Ce\n0.000000 0.350997 0.500000 Ce\n0.149003 0.149003 0.149003 Ce\n0.000000 0.850997 0.500000 Ce\n0.750000 0.875000 0.125000 Bi\n0.375000 0.250000 0.625000 Bi\n0.250000 0.625000 0.375000 Bi\n0.875000 0.125000 0.750000 Bi\n0.625000 0.375000 0.250000 Bi\n0.125000 0.750000 0.875000 Bi\n","nsites":14,"nelements":2,"elements":["Ce","Bi"],"chemical_system":"Bi-Ce","density":8.603977233140338,"density_atomic":0.030545641376843114,"volume":458.3305299529087,"volume_molar":19.715221185584372,"formula_full":"Ce8 Bi6","formula_reduced":"Ce4Bi3","formula_anonymous":"A3B4","energy":-80.63703445,"energy_per_atom":-5.759788175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.63703445,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.8328833,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.020000Z","spacegroup":220},{"id":"mp-1184042","created_at":"2022-09-04T14:46:54.159309Z","structure_string":"Cu1 B1 O3\n1.0\n3.350959 0.000000 0.000000\n0.000000 3.350959 0.000000\n0.000000 0.000000 3.350959\nCu B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Cu","B","O"],"chemical_system":"B-Cu-O","density":5.3996322964140955,"density_atomic":0.1328809308982578,"volume":37.627671376176025,"volume_molar":4.531982669967099,"formula_full":"Cu1 B1 O3","formula_reduced":"CuBO3","formula_anonymous":"ABC3","energy":-29.10675054,"energy_per_atom":-5.821350108,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.04575054,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9710161,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.754000Z","spacegroup":221},{"id":"mp-12901","created_at":"2022-09-04T14:46:53.208149Z","structure_string":"Tb6 Fe1 Sb2\n1.0\n4.136056 -7.163860 0.000000\n4.136056 7.163860 0.000000\n0.000000 0.000000 4.153849\nTb Fe Sb\n6 1 2\ndirect\n0.234704 0.000000 0.000000 Tb\n0.765296 0.765296 0.000000 Tb\n0.000000 0.234704 0.000000 Tb\n0.599453 0.000000 0.500000 Tb\n0.400547 0.400547 0.500000 Tb\n0.000000 0.599453 0.500000 Tb\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n","nsites":9,"nelements":3,"elements":["Tb","Fe","Sb"],"chemical_system":"Fe-Sb-Tb","density":8.451956107542825,"density_atomic":0.036561862277319654,"volume":246.15813964112414,"volume_molar":16.47109962376206,"formula_full":"Tb6 Fe1 Sb2","formula_reduced":"Tb6FeSb2","formula_anonymous":"AB2C6","energy":-49.83228398,"energy_per_atom":-5.536920442222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.44828398,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4950645,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.531000Z","spacegroup":189},{"id":"mp-6641","created_at":"2022-09-04T14:46:52.371295Z","structure_string":"Ba6 Sr2 Ru4 O18\n1.0\n5.216738 3.042097 0.000000\n-5.216738 3.042097 0.000000\n0.000000 0.563232 15.339623\nBa Sr Ru O\n6 2 4 18\ndirect\n0.347015 0.674477 0.894508 Ba\n0.325523 0.652985 0.605492 Ba\n0.652985 0.325523 0.105492 Ba\n0.674477 0.347015 0.394508 Ba\n0.993071 0.006929 0.750000 Ba\n0.006929 0.993071 0.250000 Ba\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.692415 0.356493 0.840547 Ru\n0.643507 0.307585 0.659453 Ru\n0.356493 0.692415 0.340547 Ru\n0.307585 0.643507 0.159453 Ru\n0.876361 0.686879 0.889494 O\n0.313121 0.123639 0.610506 O\n0.123639 0.313121 0.110506 O\n0.686879 0.876361 0.389494 O\n0.885159 0.228736 0.898377 O\n0.771264 0.114841 0.601623 O\n0.114841 0.771264 0.101623 O\n0.228736 0.885159 0.398377 O\n0.422313 0.229405 0.926718 O\n0.770595 0.577687 0.573282 O\n0.577687 0.770595 0.073282 O\n0.229405 0.422313 0.426718 O\n0.484006 0.515994 0.250000 O\n0.515994 0.484006 0.750000 O\n0.481360 0.958791 0.234703 O\n0.041209 0.518640 0.265297 O\n0.518640 0.041209 0.765297 O\n0.958791 0.481360 0.734703 O\n","nsites":30,"nelements":4,"elements":["Ba","Sr","Ru","O"],"chemical_system":"Ba-O-Ru-Sr","density":5.768952189863489,"density_atomic":0.061617558969506686,"volume":486.8742043943417,"volume_molar":9.773416637585786,"formula_full":"Ba6 Sr2 Ru4 O18","formula_reduced":"Ba3SrRu2O9","formula_anonymous":"AB2C3D9","energy":-214.03678389,"energy_per_atom":-7.134559463,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-201.67078389,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0037538,"is_theoretical":false,"updated_at":"2021-11-28T01:37:36.115000Z","spacegroup":15},{"id":"mp-1186508","created_at":"2022-09-04T14:46:54.752408Z","structure_string":"Pm2 In1 Sn1\n1.0\n0.000000 3.859263 3.859263\n3.859263 0.000000 3.859263\n3.859263 3.859263 0.000000\nPm In Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sn\n","nsites":4,"nelements":3,"elements":["Pm","In","Sn"],"chemical_system":"In-Pm-Sn","density":7.562160465508273,"density_atomic":0.03479500220712988,"volume":114.9590385477934,"volume_molar":17.307487794226944,"formula_full":"Pm2 In1 Sn1","formula_reduced":"Pm2InSn","formula_anonymous":"ABC2","energy":-18.44476698,"energy_per_atom":-4.611191745,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.44476698,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025812,"is_theoretical":true,"updated_at":"2021-11-28T01:37:35.988000Z","spacegroup":225}]}