{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=57","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=55","results":[{"id":"mp-865222","created_at":"2022-09-04T14:45:30.599100Z","structure_string":"Dy2 Ru1 Rh1\n1.0\n0.000000 3.406108 3.406108\n3.406108 0.000000 3.406108\n3.406108 3.406108 0.000000\nDy Ru Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n","nsites":4,"nelements":3,"elements":["Dy","Ru","Rh"],"chemical_system":"Dy-Rh-Ru","density":11.114230936595202,"density_atomic":0.050612146053987776,"volume":79.03241241209602,"volume_molar":11.898607803700335,"formula_full":"Dy2 Ru1 Rh1","formula_reduced":"Dy2RuRh","formula_anonymous":"ABC2","energy":-28.34533107,"energy_per_atom":-7.0863327675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.34533107,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0040005,"is_theoretical":true,"updated_at":"2021-11-28T01:36:58.026000Z","spacegroup":225},{"id":"mp-1102139","created_at":"2022-09-04T14:45:30.601587Z","structure_string":"Nd4 Sb8\n1.0\n3.114317 -3.150979 0.000000\n3.114317 3.150979 0.000000\n0.000000 0.000000 18.102718\nNd Sb\n4 8\ndirect\n0.363694 0.363694 0.889139 Nd\n0.636306 0.636306 0.110861 Nd\n0.136306 0.136306 0.389139 Nd\n0.863694 0.863694 0.610861 Nd\n0.367009 0.367009 0.563837 Sb\n0.632991 0.632991 0.436163 Sb\n0.132991 0.132991 0.063837 Sb\n0.867009 0.867009 0.936163 Sb\n0.373683 0.873683 0.750000 Sb\n0.126317 0.626317 0.250000 Sb\n0.626317 0.126317 0.250000 Sb\n0.873683 0.373683 0.750000 Sb\n","nsites":12,"nelements":2,"elements":["Nd","Sb"],"chemical_system":"Nd-Sb","density":7.249235833057588,"density_atomic":0.03377529407538274,"volume":355.28928255124356,"volume_molar":17.830017250358342,"formula_full":"Nd4 Sb8","formula_reduced":"NdSb2","formula_anonymous":"AB2","energy":-63.2177499,"energy_per_atom":-5.268145825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.6817499,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:56.943000Z","spacegroup":64},{"id":"mp-1198640","created_at":"2022-09-04T14:45:29.469440Z","structure_string":"Mg1 Hg6 N6 O26\n1.0\n5.955289 -10.314864 0.000000\n5.955289 10.314864 0.000000\n0.000000 0.000000 5.549965\nMg Hg N O\n1 6 6 26\ndirect\n0.000000 0.000000 0.000000 Mg\n0.437590 0.875114 0.966263 Hg\n0.124886 0.562476 0.966263 Hg\n0.437524 0.562410 0.966263 Hg\n0.562410 0.124886 0.033737 Hg\n0.875114 0.437524 0.033737 Hg\n0.562476 0.437590 0.033737 Hg\n0.567433 0.807470 0.452655 N\n0.192530 0.759963 0.452655 N\n0.240037 0.432567 0.452655 N\n0.432567 0.192530 0.547345 N\n0.807470 0.240037 0.547345 N\n0.759963 0.567433 0.547345 N\n0.333333 0.666667 0.935316 O\n0.666667 0.333333 0.064684 O\n0.861133 0.867179 0.217730 O\n0.132821 0.993955 0.217730 O\n0.006045 0.138867 0.217730 O\n0.138867 0.132821 0.782270 O\n0.867179 0.006045 0.782270 O\n0.993955 0.861133 0.782270 O\n0.617466 0.789815 0.635099 O\n0.210185 0.827651 0.635099 O\n0.172349 0.382534 0.635099 O\n0.382534 0.210185 0.364901 O\n0.789815 0.172349 0.364901 O\n0.827651 0.617466 0.364901 O\n0.606201 0.803183 0.242072 O\n0.196817 0.803018 0.242072 O\n0.196982 0.393799 0.242072 O\n0.393799 0.196817 0.757928 O\n0.803183 0.196982 0.757928 O\n0.803018 0.606201 0.757928 O\n0.474356 0.830486 0.472128 O\n0.169514 0.643870 0.472128 O\n0.356130 0.525644 0.472128 O\n0.525644 0.169514 0.527872 O\n0.830486 0.356130 0.527872 O\n0.643870 0.474356 0.527872 O\n","nsites":39,"nelements":4,"elements":["Mg","Hg","N","O"],"chemical_system":"Hg-Mg-N-O","density":4.207978121250585,"density_atomic":0.05719762800544781,"volume":681.8464569244975,"volume_molar":10.528654718734876,"formula_full":"Mg1 Hg6 N6 O26","formula_reduced":"MgHg6(N3O13)2","formula_anonymous":"AB6C6D26","energy":-197.81988964,"energy_per_atom":-5.072304862564103,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.95788964,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9967965,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.219000Z","spacegroup":147},{"id":"mp-1027937","created_at":"2022-09-04T14:45:30.723241Z","structure_string":"Y1 Mg14 B1\n1.0\n6.384556 0.000000 0.000000\n-3.192278 5.529187 0.000000\n-0.000000 -0.000000 10.106343\nY Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.184003 0.842001 0.125000 Mg\n0.156476 0.828237 0.625000 Mg\n0.657999 0.315997 0.125000 Mg\n0.671763 0.343524 0.625000 Mg\n0.657999 0.842001 0.125000 Mg\n0.671763 0.828237 0.625000 Mg\n0.325363 0.174637 0.395767 Mg\n0.325363 0.174637 0.854233 Mg\n0.325363 0.650726 0.395767 Mg\n0.325363 0.650726 0.854233 Mg\n0.849274 0.174637 0.395767 Mg\n0.849274 0.174637 0.854233 Mg\n0.833333 0.666667 0.362534 Mg\n0.833333 0.666667 0.887466 Mg\n0.166667 0.333333 0.625000 B\n","nsites":16,"nelements":3,"elements":["Y","Mg","B"],"chemical_system":"B-Mg-Y","density":2.047871875858324,"density_atomic":0.04484705922143246,"volume":356.7680975691174,"volume_molar":13.428173138991491,"formula_full":"Y1 Mg14 B1","formula_reduced":"YMg14B","formula_anonymous":"ABC14","energy":-32.72708209,"energy_per_atom":-2.045442630625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.72708209,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:37:02.730000Z","spacegroup":187},{"id":"mp-1215403","created_at":"2022-09-04T14:45:30.727374Z","structure_string":"Zn1 Hg1 Te2\n1.0\n4.540609 0.000000 0.000000\n0.000000 4.540609 0.000000\n0.000000 0.000000 6.425131\nZn Hg Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.271782 Te\n0.500000 0.000000 0.728218 Te\n","nsites":4,"nelements":3,"elements":["Zn","Hg","Te"],"chemical_system":"Hg-Te-Zn","density":6.533448516152445,"density_atomic":0.030196026182767094,"volume":132.46776167795232,"volume_molar":19.94348767466907,"formula_full":"Zn1 Hg1 Te2","formula_reduced":"ZnHgTe2","formula_anonymous":"ABC2","energy":-9.93483792,"energy_per_atom":-2.48370948,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.09083792,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017397,"is_theoretical":true,"updated_at":"2021-11-28T01:36:56.932000Z","spacegroup":115},{"id":"mp-1229134","created_at":"2022-09-04T14:45:28.893601Z","structure_string":"Ag2 Bi1 Sb1 Te2 Se2\n1.0\n-3.004941 3.025585 5.978052\n3.004941 -3.025585 5.978052\n3.004941 3.025585 -5.978052\nAg Bi Sb Te Se\n2 1 1 2 2\ndirect\n0.996658 0.996658 0.000000 Ag\n0.245441 0.745441 0.500000 Ag\n0.761736 0.261736 0.500000 Bi\n0.512247 0.512247 0.000000 Sb\n0.246615 0.246615 0.000000 Te\n0.492808 0.992808 0.500000 Te\n0.743537 0.743537 0.000000 Se\n0.000958 0.500958 0.500000 Se\n","nsites":8,"nelements":5,"elements":["Ag","Bi","Sb","Te","Se"],"chemical_system":"Ag-Bi-Sb-Se-Te","density":7.329475559716415,"density_atomic":0.03679806646528674,"volume":217.40272705759577,"volume_molar":16.36537279935878,"formula_full":"Ag2 Bi1 Sb1 Te2 Se2","formula_reduced":"Ag2BiSb(TeSe)2","formula_anonymous":"ABC2D2E2","energy":-29.60166902,"energy_per_atom":-3.7002086275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.81366902,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028014,"is_theoretical":true,"updated_at":"2021-11-28T01:37:01.976000Z","spacegroup":44},{"id":"mp-12662","created_at":"2022-09-04T14:45:29.484579Z","structure_string":"Re24 Mo5\n1.0\n-4.826626 4.826626 4.826626\n4.826626 -4.826626 4.826626\n4.826626 4.826626 -4.826626\nRe Mo\n24 5\ndirect\n0.315426 0.315426 0.716771 Re\n0.401345 0.684574 0.000000 Re\n0.684574 0.401345 0.000000 Re\n0.598655 0.283229 0.598655 Re\n0.401345 0.000000 0.684574 Re\n0.000000 0.401345 0.684574 Re\n0.283229 0.598655 0.598655 Re\n0.716771 0.315426 0.315426 Re\n0.315426 0.716771 0.315426 Re\n0.684574 0.000000 0.401345 Re\n0.000000 0.684574 0.401345 Re\n0.598655 0.598655 0.283229 Re\n0.806504 0.806504 0.181977 Re\n0.375474 0.193496 0.000000 Re\n0.193496 0.375474 0.000000 Re\n0.624526 0.818023 0.624526 Re\n0.375474 0.000000 0.193496 Re\n0.000000 0.375474 0.193496 Re\n0.818023 0.624526 0.624526 Re\n0.181977 0.806504 0.806504 Re\n0.806504 0.181977 0.806504 Re\n0.193496 0.000000 0.375474 Re\n0.000000 0.193496 0.375474 Re\n0.624526 0.624526 0.818023 Re\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.641448 Mo\n0.641448 0.000000 0.000000 Mo\n0.000000 0.641448 0.000000 Mo\n0.358552 0.358552 0.358552 Mo\n","nsites":29,"nelements":2,"elements":["Re","Mo"],"chemical_system":"Mo-Re","density":18.27033374079881,"density_atomic":0.06447733259053604,"volume":449.7704671526162,"volume_molar":9.33993469960004,"formula_full":"Re24 Mo5","formula_reduced":"Re24Mo5","formula_anonymous":"A5B24","energy":-353.29788149,"energy_per_atom":-12.18268556862069,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-353.29788149,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001944,"is_theoretical":false,"updated_at":"2021-11-28T01:37:01.717000Z","spacegroup":217},{"id":"mp-1208343","created_at":"2022-09-04T14:45:30.849560Z","structure_string":"Ta6 Be15 Ni8\n1.0\n0.000000 5.339782 5.339782\n5.339782 0.000000 5.339782\n5.339782 5.339782 0.000000\nTa Be Ni\n6 15 8\ndirect\n0.703951 0.296049 0.296049 Ta\n0.296049 0.703951 0.703951 Ta\n0.296049 0.703951 0.296049 Ta\n0.703951 0.296049 0.703951 Ta\n0.296049 0.296049 0.703951 Ta\n0.703951 0.703951 0.296049 Ta\n0.326886 0.326886 0.326886 Be\n0.673114 0.673114 0.673114 Be\n0.326886 0.326886 0.019341 Be\n0.326886 0.019341 0.326886 Be\n0.673114 0.673114 0.980659 Be\n0.673114 0.980659 0.673114 Be\n0.019341 0.326886 0.326886 Be\n0.980659 0.673114 0.673114 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.122694 0.122694 0.122694 Ni\n0.877306 0.877307 0.877306 Ni\n0.122694 0.122694 0.631919 Ni\n0.122694 0.631919 0.122693 Ni\n0.877306 0.877307 0.368081 Ni\n0.877306 0.368081 0.877306 Ni\n0.631919 0.122694 0.122694 Ni\n0.368081 0.877306 0.877306 Ni\n","nsites":29,"nelements":3,"elements":["Ta","Be","Ni"],"chemical_system":"Be-Ni-Ta","density":9.21812146155241,"density_atomic":0.09523518310012107,"volume":304.50931111784814,"volume_molar":6.323441152697636,"formula_full":"Ta6 Be15 Ni8","formula_reduced":"Ta6Be15Ni8","formula_anonymous":"A6B8C15","energy":-185.32995072,"energy_per_atom":-6.390687955862069,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.32995072,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007534,"is_theoretical":true,"updated_at":"2021-11-28T01:37:05.612000Z","spacegroup":225},{"id":"mp-1184646","created_at":"2022-09-04T14:45:31.573919Z","structure_string":"Ge3 Au1\n1.0\n-2.082445 2.082445 4.519802\n2.082445 -2.082445 4.519802\n2.082445 2.082445 -4.519802\nGe Au\n3 1\ndirect\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Au\n","nsites":4,"nelements":2,"elements":["Ge","Au"],"chemical_system":"Au-Ge","density":8.787229960790292,"density_atomic":0.05101918421722225,"volume":78.40188080956699,"volume_molar":11.803679052098879,"formula_full":"Ge3 Au1","formula_reduced":"Ge3Au","formula_anonymous":"AB3","energy":-16.189109,"energy_per_atom":-4.04727725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.189109,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006387,"is_theoretical":true,"updated_at":"2021-11-28T01:37:01.397000Z","spacegroup":139},{"id":"mp-973278","created_at":"2022-09-04T14:45:30.898666Z","structure_string":"K1 Sr3\n1.0\n0.000000 4.895331 4.895331\n4.895331 0.000000 4.895331\n4.895331 4.895331 0.000000\nK Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n","nsites":4,"nelements":2,"elements":["K","Sr"],"chemical_system":"K-Sr","density":2.1370756060283345,"density_atomic":0.017048407172397584,"volume":234.62602456352903,"volume_molar":35.323773647019735,"formula_full":"K1 Sr3","formula_reduced":"KSr3","formula_anonymous":"AB3","energy":-5.74453168,"energy_per_atom":-1.43613292,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.74453168,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0235702,"is_theoretical":true,"updated_at":"2021-11-28T01:36:59.476000Z","spacegroup":225},{"id":"mp-1046027","created_at":"2022-09-04T14:45:30.943675Z","structure_string":"Ba2 Al1 Tl1 Sn2 O7\n1.0\n4.156196 0.000000 0.000000\n0.000000 4.156196 0.000000\n0.000000 0.000000 12.966195\nBa Al Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.191083 Ba\n0.500000 0.500000 0.808917 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.373768 Sn\n0.000000 0.000000 0.626232 Sn\n0.000000 0.000000 0.216124 O\n0.000000 0.500000 0.400983 O\n0.500000 0.000000 0.400983 O\n0.500000 0.000000 0.599017 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.599017 O\n0.000000 0.000000 0.783876 O\n","nsites":13,"nelements":5,"elements":["Ba","Al","Tl","Sn","O"],"chemical_system":"Al-Ba-O-Sn-Tl","density":6.34207451751917,"density_atomic":0.05804151815713092,"volume":223.97760108214595,"volume_molar":10.375574160029316,"formula_full":"Ba2 Al1 Tl1 Sn2 O7","formula_reduced":"Ba2AlTlSn2O7","formula_anonymous":"ABC2D2E7","energy":-77.80557596999999,"energy_per_atom":-5.985044305384615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.99657597,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0096111,"is_theoretical":true,"updated_at":"2021-11-28T01:36:56.887000Z","spacegroup":123},{"id":"mp-1114020","created_at":"2022-09-04T14:45:34.167690Z","structure_string":"Rb2 Na1 Eu1 Cl6\n1.0\n0.000000 5.458979 5.458979\n5.458979 0.000000 5.458979\n5.458979 5.458979 0.000000\nRb Na Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Eu\n0.752082 0.247918 0.247918 Cl\n0.247918 0.247918 0.752082 Cl\n0.247918 0.752082 0.752082 Cl\n0.247918 0.752082 0.247918 Cl\n0.752082 0.247918 0.752082 Cl\n0.752082 0.752082 0.247918 Cl\n","nsites":10,"nelements":4,"elements":["Rb","Na","Eu","Cl"],"chemical_system":"Cl-Eu-Na-Rb","density":2.8509624129761004,"density_atomic":0.03073517805623269,"volume":325.36008028663855,"volume_molar":19.593642011710386,"formula_full":"Rb2 Na1 Eu1 Cl6","formula_reduced":"Rb2NaEuCl6","formula_anonymous":"ABC2D6","energy":-47.34362476999999,"energy_per_atom":-4.7343624769999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.65962477,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0005588,"is_theoretical":true,"updated_at":"2021-11-28T01:37:06.661000Z","spacegroup":225}]}