{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=43","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=41","results":[{"id":"mp-1228536","created_at":"2022-09-04T14:39:07.159609Z","structure_string":"Ba6 Ti3 Fe3 O18\n1.0\n2.881170 -4.990332 0.000000\n2.881170 4.990332 0.000000\n0.000000 0.000000 14.197837\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333333 0.591114 Ba\n0.333333 0.666667 0.408106 Ba\n0.333333 0.666667 0.090510 Ba\n0.666667 0.333333 0.906040 Ba\n0.000000 0.000000 0.746761 Ba\n0.000000 0.000000 0.251739 Ba\n0.666667 0.333333 0.149645 Ti\n0.000000 0.000000 0.499727 Ti\n0.000000 0.000000 0.994060 Ti\n0.666667 0.333333 0.344740 Fe\n0.333333 0.666667 0.655161 Fe\n0.333333 0.666667 0.846227 Fe\n0.163881 0.327761 0.580152 O\n0.163881 0.836119 0.580152 O\n0.672239 0.836119 0.580152 O\n0.834547 0.669095 0.419879 O\n0.834547 0.165453 0.419879 O\n0.330905 0.165453 0.419879 O\n0.832563 0.665126 0.082948 O\n0.832563 0.167437 0.082948 O\n0.334874 0.167437 0.082948 O\n0.162660 0.325321 0.922541 O\n0.162660 0.837340 0.922541 O\n0.674679 0.837340 0.922541 O\n0.484305 0.968609 0.747751 O\n0.484305 0.515695 0.747751 O\n0.031391 0.515695 0.747751 O\n0.517849 0.035699 0.252503 O\n0.517849 0.482151 0.252503 O\n0.964301 0.482151 0.252503 O\n","nsites":30,"nelements":4,"elements":["Ba","Ti","Fe","O"],"chemical_system":"Ba-Fe-O-Ti","density":5.788021086364911,"density_atomic":0.07348027102481816,"volume":408.2728544899817,"volume_molar":8.195588660752225,"formula_full":"Ba6 Ti3 Fe3 O18","formula_reduced":"Ba2TiFeO6","formula_anonymous":"ABC2D6","energy":-234.18156326,"energy_per_atom":-7.806052108666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-215.04756326,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0139767,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.919000Z","spacegroup":156},{"id":"mp-1804","created_at":"2022-09-04T14:39:07.163603Z","structure_string":"Fe6 N2\n1.0\n2.329385 -4.034613 0.000000\n2.329385 4.034613 0.000000\n0.000000 0.000000 4.322224\nFe N\n6 2\ndirect\n0.673179 0.673179 0.000000 Fe\n0.000000 0.673179 0.500000 Fe\n0.673179 0.000000 0.500000 Fe\n0.326821 0.326821 0.500000 Fe\n0.000000 0.326821 0.000000 Fe\n0.326821 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n","nsites":8,"nelements":2,"elements":["Fe","N"],"chemical_system":"Fe-N","density":7.421215908097189,"density_atomic":0.09847127535845915,"volume":81.24196595279257,"volume_molar":6.115631932335554,"formula_full":"Fe6 N2","formula_reduced":"Fe3N","formula_anonymous":"AB3","energy":-68.75887598999999,"energy_per_atom":-8.594859498749999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-68.03687599,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.3569911,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.868000Z","spacegroup":182},{"id":"mp-1208100","created_at":"2022-09-04T14:39:06.478580Z","structure_string":"Tm6 Fe4 Ge6\n1.0\n2.055686 -5.248468 0.000000\n2.055686 5.248468 0.000000\n0.000000 0.000000 13.585744\nTm Fe Ge\n6 4 6\ndirect\n0.641471 0.358529 0.250000 Tm\n0.358529 0.641471 0.750000 Tm\n0.920351 0.079649 0.112201 Tm\n0.079649 0.920351 0.887799 Tm\n0.079649 0.920351 0.612201 Tm\n0.920351 0.079649 0.387799 Tm\n0.784994 0.215006 0.583006 Fe\n0.215006 0.784993 0.416994 Fe\n0.215006 0.784993 0.083006 Fe\n0.784994 0.215006 0.916994 Fe\n0.333362 0.666638 0.250000 Ge\n0.666638 0.333362 0.750000 Ge\n0.622312 0.377688 0.040819 Ge\n0.377688 0.622312 0.959181 Ge\n0.377688 0.622312 0.540819 Ge\n0.622312 0.377688 0.459181 Ge\n","nsites":16,"nelements":3,"elements":["Tm","Fe","Ge"],"chemical_system":"Fe-Ge-Tm","density":9.47538621944645,"density_atomic":0.054577951161345055,"volume":293.1586778092915,"volume_molar":11.034017642394012,"formula_full":"Tm6 Fe4 Ge6","formula_reduced":"Tm3Fe2Ge3","formula_anonymous":"A2B3C3","energy":-98.43333864,"energy_per_atom":-6.152083665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.43333864,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002759,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.386000Z","spacegroup":63},{"id":"mp-1186125","created_at":"2022-09-04T14:39:06.202898Z","structure_string":"Na1 Cd2 Pd1\n1.0\n0.000000 3.412713 3.412713\n3.412713 0.000000 3.412713\n3.412713 3.412713 0.000000\nNa Cd Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pd\n","nsites":4,"nelements":3,"elements":["Na","Cd","Pd"],"chemical_system":"Cd-Na-Pd","density":7.399584085381632,"density_atomic":0.05031884862681563,"volume":79.49307484488712,"volume_molar":11.967962154028134,"formula_full":"Na1 Cd2 Pd1","formula_reduced":"NaCd2Pd","formula_anonymous":"ABC2","energy":-9.23998102,"energy_per_atom":-2.309995255,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.23998102,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033373,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.967000Z","spacegroup":225},{"id":"mp-9808","created_at":"2022-09-04T14:39:07.279542Z","structure_string":"Rb3 Nb1 O8\n1.0\n-3.603321 3.603321 4.127385\n3.603321 -3.603321 4.127385\n3.603321 3.603321 -4.127385\nRb Nb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.317709 0.317709 0.271893 O\n0.954184 0.682291 0.000000 O\n0.682291 0.954184 0.000000 O\n0.045816 0.045816 0.728107 O\n0.815892 0.815892 0.590337 O\n0.774445 0.184108 0.000000 O\n0.184108 0.774445 0.000000 O\n0.225555 0.225555 0.409663 O\n","nsites":12,"nelements":3,"elements":["Rb","Nb","O"],"chemical_system":"Nb-O-Rb","density":3.6974659629278497,"density_atomic":0.055980963345713265,"volume":214.35858339724157,"volume_molar":10.75747968610323,"formula_full":"Rb3 Nb1 O8","formula_reduced":"Rb3NbO8","formula_anonymous":"AB3C8","energy":-72.77827205999999,"energy_per_atom":-6.064856004999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.05827206,"band_gap":2.4029,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005951,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.117000Z","spacegroup":121},{"id":"mp-29380","created_at":"2022-09-04T14:39:07.288410Z","structure_string":"K16 Te16 As8\n1.0\n8.367508 0.000000 0.000000\n0.000000 9.222823 0.000000\n0.000000 0.000000 20.493696\nK Te As\n16 16 8\ndirect\n0.250000 0.419596 0.543421 K\n0.750000 0.580404 0.456579 K\n0.750000 0.919596 0.956579 K\n0.250000 0.080404 0.043421 K\n0.250000 0.498462 0.188204 K\n0.750000 0.501538 0.811796 K\n0.750000 0.998462 0.311796 K\n0.250000 0.001538 0.688204 K\n0.250000 0.603759 0.716436 K\n0.750000 0.396241 0.283564 K\n0.750000 0.103759 0.783564 K\n0.250000 0.896241 0.216436 K\n0.250000 0.925247 0.442562 K\n0.750000 0.074753 0.557438 K\n0.750000 0.425247 0.057438 K\n0.250000 0.574753 0.942562 K\n0.996713 0.238959 0.417982 Te\n0.496713 0.761041 0.582018 Te\n0.003287 0.738959 0.082018 Te\n0.503287 0.261041 0.917982 Te\n0.003287 0.761041 0.582018 Te\n0.503287 0.238959 0.417982 Te\n0.996713 0.261041 0.917982 Te\n0.496713 0.738959 0.082018 Te\n0.991970 0.180869 0.179146 Te\n0.491970 0.819131 0.820854 Te\n0.008030 0.680869 0.320854 Te\n0.508030 0.319131 0.679146 Te\n0.008030 0.819131 0.820854 Te\n0.508030 0.180869 0.179146 Te\n0.991970 0.319131 0.679146 Te\n0.491970 0.680869 0.320854 Te\n0.250000 0.312523 0.348967 As\n0.750000 0.687477 0.651033 As\n0.750000 0.812523 0.151033 As\n0.250000 0.187477 0.848967 As\n0.250000 0.573028 0.386786 As\n0.750000 0.426972 0.613214 As\n0.750000 0.073028 0.113214 As\n0.250000 0.926972 0.886786 As\n","nsites":40,"nelements":3,"elements":["K","Te","As"],"chemical_system":"As-K-Te","density":3.4297109719494943,"density_atomic":0.025291797238445306,"volume":1581.5404347460603,"volume_molar":23.810647789180923,"formula_full":"K16 Te16 As8","formula_reduced":"K2Te2As","formula_anonymous":"AB2C2","energy":-139.50940577,"energy_per_atom":-3.48773514425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-132.75740577,"band_gap":0.9604,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0362141,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.242000Z","spacegroup":62},{"id":"mp-1184644","created_at":"2022-09-04T14:39:07.295768Z","structure_string":"Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n","nsites":4,"nelements":3,"elements":["Ho","Tl","In"],"chemical_system":"Ho-In-Tl","density":10.041209960417506,"density_atomic":0.03726583000891733,"volume":107.33693571410703,"volume_molar":16.159953390435593,"formula_full":"Ho2 Tl1 In1","formula_reduced":"Ho2TlIn","formula_anonymous":"ABC2","energy":-15.80827252,"energy_per_atom":-3.95206813,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.80827252,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.111000Z","spacegroup":225},{"id":"mp-1008224","created_at":"2022-09-04T14:39:08.010783Z","structure_string":"Cr1 Co2 Si1\n1.0\n0.000000 2.817766 2.817766\n2.817766 0.000000 2.817766\n2.817766 2.817766 0.000000\nCr Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n","nsites":4,"nelements":3,"elements":["Cr","Co","Si"],"chemical_system":"Co-Cr-Si","density":7.346076125461993,"density_atomic":0.08939541033277607,"volume":44.74502645169284,"volume_molar":6.73652119005044,"formula_full":"Cr1 Co2 Si1","formula_reduced":"CrCo2Si","formula_anonymous":"ABC2","energy":-30.52178529,"energy_per_atom":-7.6304463225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.59278529,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0004652,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.047000Z","spacegroup":225},{"id":"mp-3539","created_at":"2022-09-04T14:39:06.580415Z","structure_string":"Nb1 Ga1 Ni2\n1.0\n0.000000 2.995461 2.995461\n2.995461 0.000000 2.995461\n2.995461 2.995461 0.000000\nNb Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n","nsites":4,"nelements":3,"elements":["Nb","Ga","Ni"],"chemical_system":"Ga-Nb-Ni","density":8.64990264907728,"density_atomic":0.0744113162761406,"volume":53.755264658348324,"volume_molar":8.093044259090673,"formula_full":"Nb1 Ga1 Ni2","formula_reduced":"NbGaNi2","formula_anonymous":"ABC2","energy":-26.02435502,"energy_per_atom":-6.506088755,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.02435502,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002159,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.769000Z","spacegroup":225},{"id":"mp-1025280","created_at":"2022-09-04T14:39:07.231418Z","structure_string":"Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n","nsites":7,"nelements":4,"elements":["Sr","Cu","O","F"],"chemical_system":"Cu-F-O-Sr","density":4.931293309587092,"density_atomic":0.06732220858933147,"volume":103.97757510750009,"volume_molar":8.945251331154823,"formula_full":"Sr2 Cu1 O2 F2","formula_reduced":"Sr2Cu(OF)2","formula_anonymous":"AB2C2D2","energy":-42.01614041,"energy_per_atom":-6.0023057728571425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.71814041,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007221,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.848000Z","spacegroup":139},{"id":"mp-1176022","created_at":"2022-09-04T14:39:07.232802Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.182079231246065,"density_atomic":0.11146896277446326,"volume":287.07542623094156,"volume_molar":5.402526954686645,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-208.41942898,"energy_per_atom":-6.513107155625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.90142898,"band_gap":0.1203999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9997688,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.365000Z","spacegroup":1},{"id":"mp-1184123","created_at":"2022-09-04T14:40:26.022052Z","structure_string":"Dy1 Zr1\n1.0\n1.699044 -2.942830 0.000000\n1.699044 2.942830 0.000000\n0.000000 0.000000 5.418689\nDy Zr\n1 1\ndirect\n0.333333 0.666667 0.500000 Dy\n0.000000 0.000000 0.000000 Zr\n","nsites":2,"nelements":2,"elements":["Dy","Zr"],"chemical_system":"Dy-Zr","density":7.7752905134985175,"density_atomic":0.03690931400920851,"volume":54.186864581146644,"volume_molar":16.316046292536175,"formula_full":"Dy1 Zr1","formula_reduced":"DyZr","formula_anonymous":"AB","energy":-12.94583505,"energy_per_atom":-6.472917525,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.94583505,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013059,"is_theoretical":true,"updated_at":"2021-11-28T01:34:47.668000Z","spacegroup":187}]}