{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10188","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10186","results":[{"id":"mp-1207272","created_at":"2022-09-04T14:41:57.574682Z","structure_string":"Pr4 Ge4 Ru2\n1.0\n2.207156 5.671445 0.000000\n-2.207156 5.671445 0.000000\n0.000000 5.258563 9.260860\nPr Ge Ru\n4 4 2\ndirect\n0.000542 0.000542 0.326604 Pr\n0.999458 0.999458 0.673396 Pr\n0.815950 0.815950 0.107982 Pr\n0.184050 0.184050 0.892018 Pr\n0.655608 0.655608 0.431586 Ge\n0.344392 0.344392 0.568414 Ge\n0.501650 0.501650 0.127954 Ge\n0.498350 0.498350 0.872046 Ge\n0.728377 0.728377 0.620178 Ru\n0.271623 0.271623 0.379822 Ru\n","nsites":10,"nelements":3,"elements":["Pr","Ge","Ru"],"chemical_system":"Ge-Pr-Ru","density":7.56555667573762,"density_atomic":0.04313123869060925,"volume":231.8505172488183,"volume_molar":13.962364501511919,"formula_full":"Pr4 Ge4 Ru2","formula_reduced":"Pr2Ge2Ru","formula_anonymous":"AB2C2","energy":-63.28491129,"energy_per_atom":-6.328491129,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.28491129,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.006858,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.138000Z","spacegroup":12},{"id":"mp-1206129","created_at":"2022-09-04T14:42:20.854438Z","structure_string":"Rb1 As2 Ru2\n1.0\n-2.076971 2.076971 6.885608\n2.076971 -2.076971 6.885608\n2.076971 2.076971 -6.885608\nRb As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.342412 0.342412 0.000000 As\n0.657588 0.657588 0.000000 As\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n","nsites":5,"nelements":3,"elements":["Rb","As","Ru"],"chemical_system":"As-Rb-Ru","density":6.1138581727764,"density_atomic":0.04208301560158689,"volume":118.81277823187787,"volume_molar":14.31014549198065,"formula_full":"Rb1 As2 Ru2","formula_reduced":"Rb(AsRu)2","formula_anonymous":"AB2C2","energy":-30.82168488,"energy_per_atom":-6.1643369759999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.82168488,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.005263,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.837000Z","spacegroup":139},{"id":"mp-28754","created_at":"2022-09-04T14:42:00.585403Z","structure_string":"Nb12 Ge4 Te24\n1.0\n6.531463 0.000000 0.000000\n0.000000 11.705249 0.000000\n0.000000 0.000000 14.913855\nNb Ge Te\n12 4 24\ndirect\n0.697957 0.967658 0.750000 Nb\n0.197957 0.532342 0.750000 Nb\n0.802043 0.467658 0.250000 Nb\n0.302043 0.032342 0.250000 Nb\n0.962702 0.314436 0.750000 Nb\n0.462702 0.185564 0.750000 Nb\n0.537298 0.814436 0.250000 Nb\n0.037298 0.685564 0.250000 Nb\n0.826205 0.166399 0.250000 Nb\n0.326205 0.333601 0.250000 Nb\n0.673795 0.666399 0.750000 Nb\n0.173795 0.833601 0.750000 Nb\n0.925613 0.924964 0.250000 Ge\n0.425613 0.575036 0.250000 Ge\n0.574387 0.424964 0.750000 Ge\n0.074387 0.075036 0.750000 Ge\n0.855047 0.817746 0.623191 Te\n0.355047 0.682254 0.876809 Te\n0.644953 0.317746 0.376809 Te\n0.144953 0.182254 0.123191 Te\n0.144953 0.182254 0.376809 Te\n0.644953 0.317746 0.123191 Te\n0.355047 0.682254 0.623191 Te\n0.855047 0.817746 0.876809 Te\n0.783181 0.159583 0.623843 Te\n0.283181 0.340417 0.876157 Te\n0.716819 0.659583 0.376157 Te\n0.216819 0.840417 0.123843 Te\n0.216819 0.840417 0.376157 Te\n0.716819 0.659583 0.123843 Te\n0.283181 0.340417 0.623843 Te\n0.783181 0.159583 0.876157 Te\n0.365679 0.993018 0.627055 Te\n0.865679 0.506982 0.872945 Te\n0.134321 0.493018 0.372945 Te\n0.634321 0.006982 0.127055 Te\n0.634321 0.006982 0.372945 Te\n0.134321 0.493018 0.127055 Te\n0.865679 0.506982 0.627055 Te\n0.365679 0.993018 0.872945 Te\n","nsites":40,"nelements":3,"elements":["Nb","Ge","Te"],"chemical_system":"Ge-Nb-Te","density":6.50676813391075,"density_atomic":0.035081564047754206,"volume":1140.2000191767577,"volume_molar":17.166112525092835,"formula_full":"Nb12 Ge4 Te24","formula_reduced":"Nb3GeTe6","formula_anonymous":"AB3C6","energy":-243.97252739,"energy_per_atom":-6.099313184750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-233.84452739,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009666,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.193000Z","spacegroup":62},{"id":"mp-1046020","created_at":"2022-09-04T14:42:00.639998Z","structure_string":"Ba2 Y1 Ti2 Tl1 O7\n1.0\n3.954180 0.000000 0.000000\n0.000000 3.954180 0.000000\n0.000000 0.000000 13.215202\nBa Y Ti Tl O\n2 1 2 1 7\ndirect\n0.000000 0.000000 0.193805 Ba\n0.000000 0.000000 0.806195 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.367424 Ti\n0.500000 0.500000 0.632576 Ti\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.223179 O\n0.500000 0.000000 0.388842 O\n0.000000 0.500000 0.388842 O\n0.000000 0.500000 0.611158 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.611158 O\n0.500000 0.500000 0.776821 O\n","nsites":13,"nelements":5,"elements":["Ba","Y","Ti","Tl","O"],"chemical_system":"Ba-O-Ti-Tl-Y","density":6.233630673356379,"density_atomic":0.06291535857465733,"volume":206.6268125067394,"volume_molar":9.571813459274717,"formula_full":"Ba2 Y1 Ti2 Tl1 O7","formula_reduced":"Ba2YTi2TlO7","formula_anonymous":"ABC2D2E7","energy":-102.24847874,"energy_per_atom":-7.865267595384615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.43947874,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0075362,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.476000Z","spacegroup":123},{"id":"mp-1187917","created_at":"2022-09-04T14:42:00.656092Z","structure_string":"Yb2 Tl1 Hg1\n1.0\n0.000000 3.785173 3.785173\n3.785173 0.000000 3.785173\n3.785173 3.785173 0.000000\nYb Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n","nsites":4,"nelements":3,"elements":["Yb","Tl","Hg"],"chemical_system":"Hg-Tl-Yb","density":11.498274165533529,"density_atomic":0.036878461513101014,"volume":108.46439455124793,"volume_molar":16.3296962858948,"formula_full":"Yb2 Tl1 Hg1","formula_reduced":"Yb2TlHg","formula_anonymous":"ABC2","energy":-7.99964792,"energy_per_atom":-1.99991198,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.99964792,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020654,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.930000Z","spacegroup":225},{"id":"mp-1097201","created_at":"2022-09-04T14:42:00.666246Z","structure_string":"Cd1 In2 Hg1\n1.0\n-6.093363 6.119091 8.625274\n6.093363 -6.119091 8.625274\n6.093363 6.119091 -8.625274\nCd In Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750284 0.000000 0.750284 In\n0.249716 0.000000 0.249716 In\n0.500000 0.000000 0.500000 Hg\n","nsites":4,"nelements":3,"elements":["Cd","In","Hg"],"chemical_system":"Cd-Hg-In","density":0.7004572680600556,"density_atomic":0.0031094468427921014,"volume":1286.40243819323,"volume_molar":193.67241392017075,"formula_full":"Cd1 In2 Hg1","formula_reduced":"CdIn2Hg","formula_anonymous":"ABC2","energy":-3.08135271,"energy_per_atom":-0.7703381775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-3.08135271,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.7852873,"is_theoretical":true,"updated_at":"2021-11-28T01:35:38.003000Z","spacegroup":71},{"id":"mp-1212873","created_at":"2022-09-04T14:42:00.674270Z","structure_string":"Dy4 Cr4 O8\n1.0\n-3.048811 3.048811 5.923840\n3.048811 -3.048811 5.923840\n3.048811 3.048811 -5.923840\nDy Cr O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.875000 0.125000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.174644 0.396883 0.222238 O\n0.174644 0.952406 0.777762 O\n0.146883 0.424644 0.722238 O\n0.575356 0.853117 0.277762 O\n0.702406 0.424644 0.277762 O\n0.575356 0.297594 0.722238 O\n0.603117 0.825356 0.777762 O\n0.047594 0.825356 0.222238 O\n","nsites":16,"nelements":3,"elements":["Dy","Cr","O"],"chemical_system":"Cr-Dy-O","density":7.433489122948982,"density_atomic":0.07264331692347019,"volume":220.2542598220841,"volume_molar":8.290013472738769,"formula_full":"Dy4 Cr4 O8","formula_reduced":"DyCrO2","formula_anonymous":"ABC2","energy":-135.941481,"energy_per_atom":-8.4963425625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.449481,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.1222586,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.910000Z","spacegroup":141},{"id":"mp-1518020","created_at":"2022-09-04T14:42:00.709255Z","structure_string":"Na1 La1 Cr4 O12\n1.0\n0.000000 -3.654061 -3.814048\n0.000000 -3.654061 3.814048\n-7.534458 0.000000 0.000000\nNa La Cr O\n1 1 4 12\ndirect\n0.008380 0.991620 0.500000 Na\n0.480686 0.519314 -0.000000 La\n0.488353 0.018960 0.259843 Cr\n0.488353 0.018960 0.740157 Cr\n0.981040 0.511647 0.740157 Cr\n0.981040 0.511647 0.259843 Cr\n0.292586 0.282038 0.252963 O\n0.717962 0.707414 0.252963 O\n0.717962 0.707414 0.747037 O\n0.292586 0.282038 0.747037 O\n0.227586 0.772414 0.210063 O\n0.789023 0.210977 0.289409 O\n0.789023 0.210977 0.710591 O\n0.227586 0.772414 0.789937 O\n0.540089 0.028177 -0.000000 O\n0.455324 0.959301 0.500000 O\n0.971823 0.459911 0.000000 O\n0.040699 0.544676 0.500000 O\n","nsites":18,"nelements":4,"elements":["Na","La","Cr","O"],"chemical_system":"Cr-La-Na-O","density":4.442657853969341,"density_atomic":0.08570941792335336,"volume":210.0119267651159,"volume_molar":7.02622991254633,"formula_full":"Na1 La1 Cr4 O12","formula_reduced":"NaLaCr4O12","formula_anonymous":"ABC4D12","energy":-138.48876404,"energy_per_atom":-7.693820224444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.24876404,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0000007,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.051000Z","spacegroup":38},{"id":"mp-1026875","created_at":"2022-09-04T14:42:00.535389Z","structure_string":"Na1 Mg14 Co1\n1.0\n6.337285 -0.048865 0.000000\n-3.210961 5.561547 0.000000\n0.000000 0.000000 9.967475\nNa Mg Co\n1 14 1\ndirect\n0.165234 0.832616 0.125000 Na\n0.167304 0.333651 0.625000 Mg\n0.170954 0.835476 0.625000 Mg\n0.667533 0.337765 0.125000 Mg\n0.665320 0.330149 0.625000 Mg\n0.667533 0.829767 0.125000 Mg\n0.665320 0.835170 0.625000 Mg\n0.326193 0.175798 0.364916 Mg\n0.326193 0.175798 0.885084 Mg\n0.326193 0.650396 0.364916 Mg\n0.326193 0.650396 0.885084 Mg\n0.846594 0.173298 0.360649 Mg\n0.846594 0.173298 0.889351 Mg\n0.830146 0.665074 0.382274 Mg\n0.830146 0.665074 0.867726 Mg\n0.172547 0.336273 0.125000 Co\n","nsites":16,"nelements":3,"elements":["Na","Mg","Co"],"chemical_system":"Co-Mg-Na","density":2.004535653606565,"density_atomic":0.045748164995466266,"volume":349.7408038461353,"volume_molar":13.163677189231102,"formula_full":"Na1 Mg14 Co1","formula_reduced":"NaMg14Co","formula_anonymous":"ABC14","energy":-29.12529772,"energy_per_atom":-1.8203311075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.12529772,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0350872,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.057000Z","spacegroup":38},{"id":"mp-1023256","created_at":"2022-09-04T14:42:00.566317Z","structure_string":"K2 Ca2 Mg12\n1.0\n5.436045 0.000000 0.000000\n0.000000 6.916641 0.000000\n0.000000 0.000000 12.294566\nK Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170679 K\n0.500000 0.000000 0.670679 K\n0.500000 0.000000 0.167402 Ca\n0.500000 0.500000 0.667402 Ca\n0.500000 0.248103 0.421021 Mg\n0.500000 0.751897 0.421021 Mg\n0.000000 0.761314 0.065596 Mg\n0.000000 0.238686 0.065596 Mg\n0.000000 0.000000 0.340016 Mg\n0.000000 0.500000 0.348664 Mg\n0.500000 0.748103 0.921021 Mg\n0.500000 0.251897 0.921021 Mg\n0.000000 0.261314 0.565596 Mg\n0.000000 0.738686 0.565596 Mg\n0.000000 0.500000 0.840016 Mg\n0.000000 0.000000 0.848664 Mg\n","nsites":16,"nelements":3,"elements":["K","Ca","Mg"],"chemical_system":"Ca-K-Mg","density":1.6165244983321354,"density_atomic":0.03461214401306521,"volume":462.2654983164407,"volume_molar":17.398924370957182,"formula_full":"K2 Ca2 Mg12","formula_reduced":"KCaMg6","formula_anonymous":"ABC6","energy":-22.90774527,"energy_per_atom":-1.431734079375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.90774527,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0054577,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.949000Z","spacegroup":38},{"id":"mp-1112904","created_at":"2022-09-04T14:42:00.596165Z","structure_string":"Cs2 In1 Hg1 Cl6\n1.0\n0.000000 5.459460 5.459460\n5.459460 0.000000 5.459460\n5.459460 5.459460 0.000000\nCs In Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.763139 0.236861 0.236861 Cl\n0.236861 0.236861 0.763139 Cl\n0.236861 0.763139 0.763139 Cl\n0.236861 0.763139 0.236861 Cl\n0.763139 0.236861 0.763139 Cl\n0.763139 0.763139 0.236861 Cl\n","nsites":10,"nelements":4,"elements":["Cs","In","Hg","Cl"],"chemical_system":"Cl-Cs-Hg-In","density":4.050942007633468,"density_atomic":0.030727055100012907,"volume":325.44609196850104,"volume_molar":19.59882175626219,"formula_full":"Cs2 In1 Hg1 Cl6","formula_reduced":"Cs2InHgCl6","formula_anonymous":"ABC2D6","energy":-32.92836789,"energy_per_atom":-3.292836789,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.24436789,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014091,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.284000Z","spacegroup":225},{"id":"mp-757187","created_at":"2022-09-04T14:42:00.618579Z","structure_string":"Li4 Fe2 P4 O16\n1.0\n8.039842 0.000000 0.000000\n0.000000 5.135692 0.000000\n0.000000 4.749558 7.582618\nLi Fe P O\n4 2 4 16\ndirect\n0.638670 0.010270 0.904506 Li\n0.138670 0.989730 0.595494 Li\n0.861330 0.010270 0.404506 Li\n0.361330 0.989730 0.095494 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.804217 0.665295 0.806923 P\n0.304217 0.334705 0.693077 P\n0.695783 0.665295 0.306923 P\n0.195783 0.334705 0.193077 P\n0.143758 0.249568 0.056412 O\n0.807951 0.310228 0.898327 O\n0.426165 0.198636 0.848245 O\n0.626441 0.796395 0.745146 O\n0.126441 0.203605 0.754854 O\n0.926165 0.801364 0.651755 O\n0.307951 0.689772 0.601673 O\n0.643758 0.750432 0.443588 O\n0.356242 0.249568 0.556412 O\n0.692049 0.310228 0.398327 O\n0.073835 0.198636 0.348245 O\n0.873559 0.796395 0.245146 O\n0.373559 0.203605 0.254854 O\n0.573835 0.801364 0.151755 O\n0.192049 0.689772 0.101673 O\n0.856242 0.750432 0.943588 O\n","nsites":26,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":2.7544490774563157,"density_atomic":0.08304389034724106,"volume":313.0874516027992,"volume_molar":7.251756552852863,"formula_full":"Li4 Fe2 P4 O16","formula_reduced":"Li2Fe(PO4)2","formula_anonymous":"AB2C2D8","energy":-187.91767482,"energy_per_atom":-7.227602877692307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-172.41367482,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9994778,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.020000Z","spacegroup":14}]}