{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=79","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=77","results":[{"id":"mp-1079607","created_at":"2022-09-04T14:43:48.575896Z","structure_string":"Li2 La2 Sn4\n1.0\n2.308542 -9.632370 0.000000\n2.308542 9.632370 0.000000\n0.000000 0.000000 4.573929\nLi La Sn\n2 2 4\ndirect\n0.676838 0.323162 0.250000 Li\n0.323162 0.676838 0.750000 Li\n0.894568 0.105432 0.250000 La\n0.105432 0.894569 0.750000 La\n0.544056 0.455944 0.250000 Sn\n0.455944 0.544056 0.750000 Sn\n0.248591 0.751409 0.250000 Sn\n0.751409 0.248591 0.750000 Sn\n","nsites":8,"nelements":3,"elements":["Li","La","Sn"],"chemical_system":"La-Li-Sn","density":6.257337337082507,"density_atomic":0.039327798478939954,"volume":203.41845486937189,"volume_molar":15.312682105063312,"formula_full":"Li2 La2 Sn4","formula_reduced":"LiLaSn2","formula_anonymous":"ABC2","energy":-34.80406409,"energy_per_atom":-4.35050801125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.80406409,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0029539,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.543000Z","spacegroup":63},{"id":"mp-1100606","created_at":"2022-09-04T14:43:59.529598Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n2.884529 0.000000 0.000000\n0.000000 8.406600 0.000000\n0.000000 0.064767 11.820084\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.749413 0.880713 Li\n0.500000 0.252277 0.628231 Li\n0.500000 0.748486 0.373629 Li\n0.000000 0.509290 0.004093 Li\n0.000000 0.997108 0.751691 Li\n0.000000 0.504673 0.499702 Li\n0.500000 0.253908 0.122082 Li\n0.000000 0.985805 0.244579 Li\n0.500000 0.749659 0.121542 Li\n0.000000 0.990301 0.002082 Mn\n0.500000 0.253694 0.374264 Mn\n0.000000 0.500905 0.751303 Co\n0.000000 0.997448 0.500932 Co\n0.000000 0.527928 0.242498 Co\n0.500000 0.251293 0.875486 Co\n0.500000 0.746463 0.623800 Co\n0.500000 0.004245 0.887245 O\n0.500000 0.503577 0.633743 O\n0.500000 0.016218 0.390222 O\n0.000000 0.772446 0.999445 O\n0.000000 0.252597 0.754507 O\n0.000000 0.750655 0.504978 O\n0.500000 0.494813 0.133105 O\n0.000000 0.241822 0.265941 O\n0.500000 0.493941 0.867816 O\n0.500000 0.995421 0.610771 O\n0.500000 0.477956 0.366349 O\n0.000000 0.233297 0.994207 O\n0.000000 0.746682 0.741987 O\n0.000000 0.253654 0.486008 O\n0.500000 0.002860 0.111911 O\n0.000000 0.741168 0.255139 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.188634050135404,"density_atomic":0.11164367463963072,"volume":286.62618015119324,"volume_molar":5.394072507411262,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-208.66212128,"energy_per_atom":-6.52069129,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-186.14412128,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0001867,"is_theoretical":true,"updated_at":"2021-11-28T01:36:11.916000Z","spacegroup":6},{"id":"mp-991364","created_at":"2022-09-04T14:43:48.024494Z","structure_string":"Yb1 Al3 B4 O12\n1.0\n6.599514 3.810231 0.000000\n-6.599514 3.810231 0.000000\n0.000000 0.000000 5.388481\nYb Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.556925 0.443075 Al\n0.556925 0.443075 0.000000 Al\n0.443075 0.000000 0.556925 Al\n0.500000 0.941432 0.058568 B\n0.941432 0.058568 0.500000 B\n0.058568 0.500000 0.941432 B\n0.500000 0.500000 0.500000 B\n0.648164 0.500000 0.351836 O\n0.090741 0.909259 0.500000 O\n0.500000 0.090741 0.909259 O\n0.909259 0.500000 0.090741 O\n0.226106 0.376807 0.971095 O\n0.971095 0.226106 0.376807 O\n0.376807 0.971095 0.226106 O\n0.028905 0.623193 0.773894 O\n0.773894 0.028905 0.623193 O\n0.623193 0.773894 0.028905 O\n0.351836 0.648164 0.500000 O\n0.500000 0.351836 0.648164 O\n","nsites":20,"nelements":4,"elements":["Yb","Al","B","O"],"chemical_system":"Al-B-O-Yb","density":2.9977467821337744,"density_atomic":0.07380238275777183,"volume":270.99396052892183,"volume_molar":8.159818877075255,"formula_full":"Yb1 Al3 B4 O12","formula_reduced":"YbAl3(BO3)4","formula_anonymous":"AB3C4D12","energy":-132.16928883999998,"energy_per_atom":-6.608464441999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.92528884,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0453732,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.785000Z","spacegroup":5},{"id":"mp-1217310","created_at":"2022-09-04T14:43:59.518829Z","structure_string":"Th2 Mn2 Al2\n1.0\n-2.786376 2.787067 3.824900\n2.786376 -2.787067 3.824900\n2.786376 2.787067 -3.824900\nTh Mn Al\n2 2 2\ndirect\n0.135241 0.885241 0.250000 Th\n0.864759 0.114759 0.750000 Th\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n","nsites":6,"nelements":3,"elements":["Th","Mn","Al"],"chemical_system":"Al-Mn-Th","density":8.775723828358029,"density_atomic":0.050499147188326154,"volume":118.81388764099793,"volume_molar":11.925232593615233,"formula_full":"Th2 Mn2 Al2","formula_reduced":"ThMnAl","formula_anonymous":"ABC","energy":-41.91959077,"energy_per_atom":-6.9865984616666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.91959077,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.8825107,"is_theoretical":true,"updated_at":"2021-11-28T01:36:27.398000Z","spacegroup":74},{"id":"mp-1104406","created_at":"2022-09-04T14:43:59.509695Z","structure_string":"Sc4 Si4 Pt6\n1.0\n4.072040 0.000000 0.000000\n0.000000 6.410187 0.000000\n0.000000 0.000000 8.765643\nSc Si Pt\n4 4 6\ndirect\n0.000000 0.891044 0.329970 Sc\n0.000000 0.108956 0.670030 Sc\n0.000000 0.391044 0.170030 Sc\n0.000000 0.608956 0.829970 Sc\n0.500000 0.575697 0.349149 Si\n0.500000 0.424303 0.650851 Si\n0.500000 0.075697 0.150851 Si\n0.500000 0.924303 0.849149 Si\n0.500000 0.690620 0.086609 Pt\n0.500000 0.309380 0.913391 Pt\n0.500000 0.190620 0.413391 Pt\n0.500000 0.809380 0.586609 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n","nsites":14,"nelements":3,"elements":["Sc","Si","Pt"],"chemical_system":"Pt-Sc-Si","density":10.615215940278324,"density_atomic":0.06118733275112082,"volume":228.80552837537357,"volume_molar":9.842136418161957,"formula_full":"Sc4 Si4 Pt6","formula_reduced":"Sc2Si2Pt3","formula_anonymous":"A2B2C3","energy":-100.12864023,"energy_per_atom":-7.152045730714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-100.12864023,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.37e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:27.107000Z","spacegroup":55},{"id":"mp-676933","created_at":"2022-09-04T14:43:59.502468Z","structure_string":"Ce1 Al8 O16\n1.0\n3.590341 0.000000 0.000000\n0.000000 3.676061 0.000000\n0.000000 0.000000 28.494179\nCe Al O\n1 8 16\ndirect\n0.500000 0.000000 0.312314 Ce\n0.000000 0.500000 0.997193 Al\n0.000000 0.500000 0.118279 Al\n0.000000 0.500000 0.239976 Al\n0.000000 0.500000 0.506317 Al\n0.000000 0.500000 0.627889 Al\n0.000000 0.500000 0.384560 Al\n0.000000 0.500000 0.751123 Al\n0.000000 0.500000 0.874792 Al\n0.000000 0.500000 0.060925 O\n0.000000 0.500000 0.312288 O\n0.000000 0.500000 0.563460 O\n0.000000 0.500000 0.689334 O\n0.000000 0.500000 0.812938 O\n0.000000 0.500000 0.936524 O\n0.500000 0.500000 0.250775 O\n0.500000 0.500000 0.373759 O\n0.500000 0.500000 0.626046 O\n0.500000 0.500000 0.750811 O\n0.500000 0.500000 0.874344 O\n0.000000 0.000000 0.999902 O\n0.000000 0.500000 0.174952 O\n0.000000 0.000000 0.251809 O\n0.000000 0.500000 0.449463 O\n0.000000 0.000000 0.372727 O\n","nsites":25,"nelements":3,"elements":["Ce","Al","O"],"chemical_system":"Al-Ce-O","density":2.7020704059689327,"density_atomic":0.06647608776459411,"volume":376.0750796366099,"volume_molar":9.059108263599498,"formula_full":"Ce1 Al8 O16","formula_reduced":"CeAl8O16","formula_anonymous":"AB8C16","energy":-175.97581051,"energy_per_atom":-7.0390324204,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-164.98381051,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9769465,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.250000Z","spacegroup":25},{"id":"mp-1185512","created_at":"2022-09-04T14:43:48.447819Z","structure_string":"Lu1 Cd1 Pt2\n1.0\n0.000000 3.350719 3.350719\n3.350719 0.000000 3.350719\n3.350719 3.350719 0.000000\nLu Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n","nsites":4,"nelements":3,"elements":["Lu","Cd","Pt"],"chemical_system":"Cd-Lu-Pt","density":14.953534691656733,"density_atomic":0.053163794519527935,"volume":75.23917425665947,"volume_molar":11.327522450994294,"formula_full":"Lu1 Cd1 Pt2","formula_reduced":"LuCdPt2","formula_anonymous":"ABC2","energy":-21.06238982,"energy_per_atom":-5.265597455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.06238982,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003627,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.994000Z","spacegroup":225},{"id":"mp-1399051","created_at":"2022-09-04T14:43:59.495682Z","structure_string":"Nb2 P2 H2 O10\n1.0\n5.367303 0.000000 0.000000\n-0.704000 5.405218 0.000000\n-2.074331 -2.887918 6.831242\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.328063 0.648222 0.228232 P\n0.671937 0.351778 0.771768 P\n0.636974 0.976953 0.333923 H\n0.363026 0.023047 0.666077 H\n0.160716 0.968863 0.718400 O\n0.278641 0.800259 0.375731 O\n0.723212 0.647683 0.658957 O\n0.623943 0.752728 0.076945 O\n0.129114 0.688920 0.121793 O\n0.870886 0.311080 0.878207 O\n0.376057 0.247272 0.923055 O\n0.276788 0.352317 0.341043 O\n0.721359 0.199741 0.624269 O\n0.839284 0.031137 0.281600 O\n","nsites":16,"nelements":4,"elements":["Nb","P","H","O"],"chemical_system":"H-Nb-O-P","density":3.4333686145502376,"density_atomic":0.08073298019787689,"volume":198.18418644752032,"volume_molar":7.459331669956573,"formula_full":"Nb2 P2 H2 O10","formula_reduced":"NbPHO5","formula_anonymous":"ABCD5","energy":-82.16955236999999,"energy_per_atom":-5.135597023124999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.94155237,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020821,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.612000Z","spacegroup":2},{"id":"mp-1186899","created_at":"2022-09-04T14:43:48.575215Z","structure_string":"Rb29\n1.0\n-8.669277 8.669277 8.669277\n8.669277 -8.669277 8.669277\n8.669277 8.669277 -8.669277\nRb\n29\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.364538 Rb\n0.000000 0.318162 0.597454 Rb\n0.000000 0.364538 0.000000 Rb\n0.000000 0.597454 0.318162 Rb\n0.000000 0.626625 0.809752 Rb\n0.000000 0.809752 0.626625 Rb\n0.816872 0.190248 0.190248 Rb\n0.809752 0.000000 0.626625 Rb\n0.809752 0.626625 0.000000 Rb\n0.720709 0.402546 0.402546 Rb\n0.681838 0.681838 0.279291 Rb\n0.681838 0.279291 0.681838 Rb\n0.635462 0.635462 0.635462 Rb\n0.626625 0.809752 0.000000 Rb\n0.626625 0.000000 0.809752 Rb\n0.597454 0.000000 0.318162 Rb\n0.597454 0.318162 0.000000 Rb\n0.402546 0.402546 0.720709 Rb\n0.402546 0.720709 0.402546 Rb\n0.373375 0.373375 0.183128 Rb\n0.373375 0.183128 0.373375 Rb\n0.364538 0.000000 0.000000 Rb\n0.318162 0.597454 0.000000 Rb\n0.318162 0.000000 0.597454 Rb\n0.279291 0.681838 0.681838 Rb\n0.190248 0.190248 0.816872 Rb\n0.190248 0.816872 0.190248 Rb\n0.183128 0.373375 0.373375 Rb\n","nsites":29,"nelements":1,"elements":["Rb"],"chemical_system":"Rb","density":1.5792140164459703,"density_atomic":0.011127288991279906,"volume":2606.2053410068124,"volume_molar":54.120466941402846,"formula_full":"Rb29","formula_reduced":"Rb","formula_anonymous":"A","energy":-27.301436,"energy_per_atom":-0.9414288275862068,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.301436,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.0326358,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.476000Z","spacegroup":217},{"id":"mp-11416","created_at":"2022-09-04T14:43:59.488226Z","structure_string":"Ta1 Ga3\n1.0\n-1.915701 1.915701 4.384035\n1.915701 -1.915701 4.384035\n1.915701 1.915701 -4.384035\nTa Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n","nsites":4,"nelements":2,"elements":["Ta","Ga"],"chemical_system":"Ga-Ta","density":10.065941076360662,"density_atomic":0.06215420780014265,"volume":64.35606118353293,"volume_molar":9.689031480160187,"formula_full":"Ta1 Ga3","formula_reduced":"TaGa3","formula_anonymous":"AB3","energy":-21.61833696,"energy_per_atom":-5.40458424,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.61833696,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022315,"is_theoretical":false,"updated_at":"2021-11-28T01:36:07.453000Z","spacegroup":139},{"id":"mp-1147631","created_at":"2022-09-04T14:43:59.487287Z","structure_string":"Li1 Cu1 O1 F1\n1.0\n2.794498 0.000000 0.000000\n0.000000 2.794498 0.000000\n0.000000 0.000000 4.988393\nLi Cu O F\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n","nsites":4,"nelements":4,"elements":["Li","Cu","O","F"],"chemical_system":"Cu-F-Li-O","density":4.496459924487391,"density_atomic":0.10268138641726066,"volume":38.95545375425125,"volume_molar":5.864880646944288,"formula_full":"Li1 Cu1 O1 F1","formula_reduced":"LiCuOF","formula_anonymous":"ABCD","energy":-20.59786222,"energy_per_atom":-5.149465555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.44886222,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0098238,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.453000Z","spacegroup":123},{"id":"mp-1223274","created_at":"2022-09-04T14:43:48.109296Z","structure_string":"La2 Bi2 S4 O1 F1\n1.0\n4.109577 0.000000 0.000000\n0.000000 4.109577 0.000000\n0.000000 0.000000 13.150136\nLa Bi S O F\n2 2 4 1 1\ndirect\n0.500000 0.000000 0.106034 La\n0.000000 0.500000 0.893966 La\n0.500000 0.000000 0.616493 Bi\n0.000000 0.500000 0.383507 Bi\n0.500000 0.000000 0.378107 S\n0.000000 0.500000 0.621893 S\n0.500000 0.000000 0.816653 S\n0.000000 0.500000 0.183347 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 F\n","nsites":10,"nelements":5,"elements":["La","Bi","S","O","F"],"chemical_system":"Bi-F-La-O-S","density":6.422922901673022,"density_atomic":0.045027259101918946,"volume":222.0876908666605,"volume_molar":13.374433354623958,"formula_full":"La2 Bi2 S4 O1 F1","formula_reduced":"La2Bi2S4OF","formula_anonymous":"ABC2D2E4","energy":-62.42764004,"energy_per_atom":-6.242764004,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-59.26664004,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001151,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.534000Z","spacegroup":115}]}