{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=109","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=107","results":[{"id":"mp-1217145","created_at":"2022-09-04T14:41:58.670782Z","structure_string":"Ti2 As4 W3\n1.0\n1.681974 6.800088 0.000000\n-1.681974 6.800088 0.000000\n0.000000 6.725390 6.825783\nTi As W\n2 4 3\ndirect\n0.998464 0.998464 0.002523 Ti\n0.633045 0.633045 0.669764 Ti\n0.713678 0.713678 0.341140 As\n0.279954 0.279954 0.666053 As\n0.054135 0.054135 0.233235 As\n0.945705 0.945705 0.772063 As\n0.373377 0.373377 0.319052 W\n0.305231 0.305231 0.063075 W\n0.696410 0.696410 0.933096 W\n","nsites":9,"nelements":3,"elements":["Ti","As","W"],"chemical_system":"As-Ti-W","density":10.070602608983714,"density_atomic":0.05764029903387076,"volume":156.14075830368947,"volume_molar":10.447795831977297,"formula_full":"Ti2 As4 W3","formula_reduced":"Ti2As4W3","formula_anonymous":"A2B3C4","energy":-76.65148332000001,"energy_per_atom":-8.51683148,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.65148332000001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016312,"is_theoretical":true,"updated_at":"2021-11-28T01:35:31.762000Z","spacegroup":8},{"id":"mp-862786","created_at":"2022-09-04T14:41:58.695776Z","structure_string":"Ac2 Cu1 Ge1\n1.0\n0.000000 3.851192 3.851192\n3.851192 0.000000 3.851192\n3.851192 3.851192 0.000000\nAc Cu Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n","nsites":4,"nelements":3,"elements":["Ac","Cu","Ge"],"chemical_system":"Ac-Cu-Ge","density":8.578719990833303,"density_atomic":0.03501422218980283,"volume":114.23929334534576,"volume_molar":17.199127621215087,"formula_full":"Ac2 Cu1 Ge1","formula_reduced":"Ac2CuGe","formula_anonymous":"ABC2","energy":-18.37776065,"energy_per_atom":-4.5944401625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.37776065,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0724442,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.765000Z","spacegroup":225},{"id":"mp-2332","created_at":"2022-09-04T14:41:58.708470Z","structure_string":"Ho8 C12\n1.0\n-4.094682 4.094682 4.094682\n4.094682 -4.094682 4.094682\n4.094682 4.094682 -4.094682\nHo C\n8 12\ndirect\n0.100898 0.100898 0.100898 Ho\n0.500000 0.000000 0.899102 Ho\n0.899102 0.500000 0.000000 Ho\n0.000000 0.899102 0.500000 Ho\n0.399102 0.500000 0.000000 Ho\n0.000000 0.399102 0.500000 Ho\n0.500000 0.000000 0.399102 Ho\n0.600898 0.600898 0.600898 Ho\n0.543136 0.293136 0.250000 C\n0.250000 0.706864 0.456864 C\n0.750000 0.793136 0.043136 C\n0.043136 0.750000 0.793136 C\n0.456864 0.250000 0.706864 C\n0.706864 0.456864 0.250000 C\n0.206864 0.750000 0.956864 C\n0.750000 0.956864 0.206864 C\n0.293136 0.250000 0.543136 C\n0.250000 0.543136 0.293136 C\n0.956864 0.206864 0.750000 C\n0.793136 0.043136 0.750000 C\n","nsites":20,"nelements":2,"elements":["Ho","C"],"chemical_system":"C-Ho","density":8.849981273893482,"density_atomic":0.07282985851696397,"volume":274.61264386970464,"volume_molar":8.268779979295562,"formula_full":"Ho8 C12","formula_reduced":"Ho2C3","formula_anonymous":"A2B3","energy":-152.73207243,"energy_per_atom":-7.636603621499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-152.73207243,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0156992,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.185000Z","spacegroup":220},{"id":"mp-1246395","created_at":"2022-09-04T14:41:58.595040Z","structure_string":"Zn6 Cr4 N8\n1.0\n6.143965 -0.252644 -0.348248\n-4.912171 6.277162 0.000000\n-0.350793 -0.274512 5.637662\nZn Cr N\n6 4 8\ndirect\n0.187201 0.942394 0.074061 Zn\n0.812799 0.755193 0.425939 Zn\n0.812799 0.057606 0.925939 Zn\n0.187201 0.244807 0.574061 Zn\n0.000000 0.592522 0.750000 Zn\n0.000000 0.407478 0.250000 Zn\n0.530501 0.161932 0.575843 Cr\n0.469499 0.631431 0.924157 Cr\n0.469499 0.838068 0.424157 Cr\n0.530501 0.368569 0.075843 Cr\n0.205740 0.858340 0.541090 N\n0.794260 0.652599 0.958910 N\n0.794260 0.141660 0.458910 N\n0.205740 0.347401 0.041090 N\n0.639039 0.243344 0.882290 N\n0.360961 0.604305 0.617710 N\n0.360961 0.756656 0.117710 N\n0.639039 0.395695 0.382290 N\n","nsites":18,"nelements":3,"elements":["Zn","Cr","N"],"chemical_system":"Cr-N-Zn","density":5.65564586980099,"density_atomic":0.08604499692791459,"volume":209.19287166782925,"volume_molar":6.99882732873491,"formula_full":"Zn6 Cr4 N8","formula_reduced":"Zn3(CrN2)2","formula_anonymous":"A2B3C4","energy":-113.80071016,"energy_per_atom":-6.322261675555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.91271016000002,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.58e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:29.912000Z","spacegroup":15},{"id":"mp-1048312","created_at":"2022-09-04T14:41:58.596634Z","structure_string":"Zn2 Cr4 S10\n1.0\n3.628151 0.000000 0.000000\n0.000000 6.475633 0.000000\n0.000000 0.000000 13.990671\nZn Cr S\n2 4 10\ndirect\n0.500000 0.088987 0.000000 Zn\n0.000000 0.911013 0.500000 Zn\n0.000000 0.509881 0.850341 Cr\n0.500000 0.490119 0.649659 Cr\n0.500000 0.490119 0.350341 Cr\n0.000000 0.509881 0.149659 Cr\n0.000000 0.829712 0.076361 S\n0.500000 0.170288 0.423639 S\n0.500000 0.170288 0.576361 S\n0.000000 0.829712 0.923639 S\n0.500000 0.672760 0.500000 S\n0.000000 0.327240 0.000000 S\n0.500000 0.314877 0.795982 S\n0.000000 0.685123 0.704018 S\n0.500000 0.314877 0.204018 S\n0.000000 0.685123 0.295982 S\n","nsites":16,"nelements":3,"elements":["Zn","Cr","S"],"chemical_system":"Cr-S-Zn","density":3.3313972691571268,"density_atomic":0.04867588511747473,"volume":328.7048599401014,"volume_molar":12.3719183440961,"formula_full":"Zn2 Cr4 S10","formula_reduced":"ZnCr2S5","formula_anonymous":"AB2C5","energy":-93.99353597,"energy_per_atom":-5.874595998125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.96353597,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9995367,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.828000Z","spacegroup":59},{"id":"mp-1178276","created_at":"2022-09-04T14:41:58.605405Z","structure_string":"Ga1 Pt1 O2\n1.0\n6.236001 -1.476629 0.000000\n6.236001 1.476629 0.000000\n5.886349 0.000000 2.533583\nGa Pt O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n0.889041 0.889041 0.889041 O\n0.110959 0.110959 0.110959 O\n","nsites":4,"nelements":3,"elements":["Ga","Pt","O"],"chemical_system":"Ga-O-Pt","density":10.562793251692632,"density_atomic":0.08572693364139596,"volume":46.65978158897396,"volume_molar":7.024794313991443,"formula_full":"Ga1 Pt1 O2","formula_reduced":"GaPtO2","formula_anonymous":"ABC2","energy":-25.14026637,"energy_per_atom":-6.2850665925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.76626637,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022211,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.813000Z","spacegroup":166},{"id":"mp-1199784","created_at":"2022-09-04T14:41:58.594031Z","structure_string":"Zr4 C12 N12 O48\n1.0\n11.088341 0.000000 0.000000\n0.000000 7.155861 0.000000\n0.000000 5.451101 16.363951\nZr C N O\n4 12 12 48\ndirect\n0.657895 0.900357 0.471128 Zr\n0.842105 0.900357 0.971128 Zr\n0.342105 0.099643 0.528872 Zr\n0.157895 0.099643 0.028872 Zr\n0.833483 0.113001 0.388826 C\n0.666517 0.113001 0.888826 C\n0.166517 0.886999 0.611174 C\n0.333483 0.886999 0.111174 C\n0.558332 0.185410 0.308179 C\n0.941668 0.185410 0.808179 C\n0.441668 0.814590 0.691821 C\n0.058332 0.814590 0.191821 C\n0.669923 0.531313 0.530767 C\n0.830077 0.531313 0.030767 C\n0.330077 0.468687 0.469233 C\n0.169923 0.468687 0.969233 C\n0.945683 0.268151 0.270224 N\n0.554317 0.268151 0.770224 N\n0.054317 0.731849 0.729776 N\n0.445683 0.731849 0.229776 N\n0.939701 0.260653 0.579804 N\n0.560299 0.260653 0.079804 N\n0.060299 0.739347 0.420196 N\n0.439701 0.739347 0.920196 N\n0.779262 0.631860 0.277652 N\n0.720738 0.631860 0.777652 N\n0.220738 0.368140 0.722348 N\n0.279262 0.368140 0.222348 N\n0.533516 0.076994 0.515225 O\n0.966484 0.076994 0.015225 O\n0.466484 0.923006 0.484775 O\n0.033516 0.923006 0.984775 O\n0.643954 0.627602 0.452337 O\n0.856046 0.627602 0.952337 O\n0.356046 0.372398 0.547663 O\n0.143954 0.372398 0.047663 O\n0.577582 0.340420 0.315323 O\n0.922418 0.340420 0.815323 O\n0.422418 0.659580 0.684677 O\n0.077582 0.659580 0.184677 O\n0.698916 0.672471 0.569308 O\n0.801084 0.672471 0.069308 O\n0.301084 0.327529 0.430692 O\n0.198916 0.327529 0.930692 O\n0.922527 0.243481 0.348800 O\n0.577473 0.243481 0.848800 O\n0.077473 0.756519 0.651200 O\n0.422527 0.756519 0.151200 O\n0.541341 0.023281 0.307152 O\n0.958659 0.023281 0.807152 O\n0.458659 0.976719 0.692848 O\n0.041341 0.976719 0.192848 O\n0.805673 0.118057 0.459726 O\n0.694327 0.118057 0.959726 O\n0.194327 0.881943 0.540274 O\n0.305673 0.881943 0.040274 O\n0.781030 0.997758 0.356645 O\n0.718970 0.997758 0.856645 O\n0.218970 0.002242 0.643355 O\n0.281030 0.002242 0.143355 O\n0.568316 0.322568 0.137785 O\n0.931684 0.322568 0.637785 O\n0.431684 0.677432 0.862215 O\n0.068316 0.677432 0.362215 O\n0.669031 0.355671 0.565637 O\n0.830969 0.355671 0.065637 O\n0.330969 0.644329 0.434363 O\n0.169031 0.644329 0.934363 O\n0.709026 0.708867 0.228408 O\n0.790974 0.708867 0.728408 O\n0.290974 0.291133 0.771592 O\n0.209026 0.291133 0.271592 O\n0.518345 0.714411 0.972160 O\n0.981655 0.714411 0.472160 O\n0.481655 0.285589 0.027840 O\n0.018345 0.285589 0.527840 O\n","nsites":76,"nelements":4,"elements":["Zr","C","N","O"],"chemical_system":"C-N-O-Zr","density":1.8480901233203806,"density_atomic":0.0585324836643323,"volume":1298.42431487854,"volume_molar":10.288544724217276,"formula_full":"Zr4 C12 N12 O48","formula_reduced":"ZrC3(NO4)3","formula_anonymous":"AB3C3D12","energy":-563.93792664,"energy_per_atom":-7.4202358768421055,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-541.61792664,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.451036,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.289000Z","spacegroup":14},{"id":"mp-20567","created_at":"2022-09-04T14:41:58.602579Z","structure_string":"Li1 Ga2 Ru1\n1.0\n0.000000 3.031066 3.031066\n3.031066 0.000000 3.031066\n3.031066 3.031066 0.000000\nLi Ga Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ru\n","nsites":4,"nelements":3,"elements":["Li","Ga","Ru"],"chemical_system":"Ga-Li-Ru","density":7.377898330999486,"density_atomic":0.07181973801929593,"volume":55.69499569777479,"volume_molar":8.385077592989857,"formula_full":"Li1 Ga2 Ru1","formula_reduced":"LiGa2Ru","formula_anonymous":"ABC2","energy":-18.6355929,"energy_per_atom":-4.658898225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.6355929,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011197,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.487000Z","spacegroup":225},{"id":"mp-1192937","created_at":"2022-09-04T14:41:58.619381Z","structure_string":"Yb2 I6 O22\n1.0\n7.206137 0.000000 0.000000\n2.594772 7.011410 0.000000\n0.859196 1.483596 9.411685\nYb I O\n2 6 22\ndirect\n0.768489 0.346163 0.835760 Yb\n0.231511 0.653837 0.164240 Yb\n0.842530 0.743556 0.507972 I\n0.157470 0.256444 0.492028 I\n0.368025 0.858887 0.801999 I\n0.631975 0.141113 0.198001 I\n0.243933 0.389608 0.863953 I\n0.756067 0.610392 0.136047 I\n0.918463 0.508108 0.639418 O\n0.081537 0.491892 0.360582 O\n0.656059 0.706128 0.415588 O\n0.343941 0.293872 0.584412 O\n0.693184 0.890555 0.644148 O\n0.306816 0.109445 0.355852 O\n0.482811 0.609580 0.767797 O\n0.517189 0.390420 0.232203 O\n0.185840 0.806761 0.929915 O\n0.814160 0.193239 0.070085 O\n0.210358 0.952235 0.642618 O\n0.789642 0.047765 0.357382 O\n0.501381 0.225939 0.883113 O\n0.498619 0.774061 0.116887 O\n0.122597 0.211565 0.859010 O\n0.877403 0.788435 0.140990 O\n0.204272 0.413426 0.052201 O\n0.795728 0.586574 0.947799 O\n0.803400 0.257727 0.590866 O\n0.196600 0.742273 0.409134 O\n0.847249 0.017427 0.759969 O\n0.152751 0.982573 0.240031 O\n","nsites":30,"nelements":3,"elements":["Yb","I","O"],"chemical_system":"I-O-Yb","density":5.096547037586674,"density_atomic":0.06308788864917649,"volume":475.52708835805373,"volume_molar":9.545636870950522,"formula_full":"Yb2 I6 O22","formula_reduced":"YbI3O11","formula_anonymous":"AB3C11","energy":-145.59233573,"energy_per_atom":-4.853077857666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-130.47833573,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9992337,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.510000Z","spacegroup":2},{"id":"mp-22620","created_at":"2022-09-04T14:41:58.626040Z","structure_string":"Ce2 Zn2 Sb2 O2\n1.0\n4.157669 0.000000 0.000000\n0.000000 4.157669 0.000000\n0.000000 0.000000 9.603213\nCe Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.379689 Ce\n0.500000 0.000000 0.620311 Ce\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.186854 Sb\n0.000000 0.500000 0.813146 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n","nsites":8,"nelements":4,"elements":["Ce","Zn","Sb","O"],"chemical_system":"Ce-O-Sb-Zn","density":6.867786359521561,"density_atomic":0.04819185046677276,"volume":166.0031711277787,"volume_molar":12.496180789223141,"formula_full":"Ce2 Zn2 Sb2 O2","formula_reduced":"CeZnSbO","formula_anonymous":"ABCD","energy":-47.49169049,"energy_per_atom":-5.93646131125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.73369049,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9756001,"is_theoretical":false,"updated_at":"2021-11-28T01:35:38.542000Z","spacegroup":129},{"id":"mp-1217687","created_at":"2022-09-04T14:41:58.654376Z","structure_string":"Tb2 Al3 Fe1\n1.0\n4.635125 -2.763768 0.000000\n4.635125 2.763768 0.000000\n2.987183 0.000000 4.494389\nTb Al Fe\n2 3 1\ndirect\n0.625719 0.625719 0.625719 Tb\n0.374281 0.374281 0.374281 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n","nsites":6,"nelements":3,"elements":["Tb","Al","Fe"],"chemical_system":"Al-Fe-Tb","density":6.556217501706993,"density_atomic":0.05210597910916638,"volume":115.14993293628547,"volume_molar":11.55748507744785,"formula_full":"Tb2 Al3 Fe1","formula_reduced":"Tb2Al3Fe","formula_anonymous":"AB2C3","energy":-31.347951519999995,"energy_per_atom":-5.224658586666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.347951519999995,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0237452,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.432000Z","spacegroup":166},{"id":"mp-1222191","created_at":"2022-09-04T14:41:58.656200Z","structure_string":"Mn4 Cr1 Ga5 Co10\n1.0\n16.551712 -2.021936 0.000000\n16.551712 2.021936 0.000000\n16.304714 0.000000 3.493376\nMn Cr Ga Co\n4 1 5 10\ndirect\n0.599736 0.599736 0.599736 Mn\n0.199952 0.199952 0.199952 Mn\n0.800048 0.800048 0.800048 Mn\n0.400264 0.400264 0.400264 Mn\n0.000000 0.000000 0.000000 Cr\n0.699924 0.699924 0.699924 Ga\n0.500000 0.500000 0.500000 Ga\n0.100126 0.100126 0.100126 Ga\n0.300076 0.300076 0.300076 Ga\n0.899874 0.899874 0.899874 Ga\n0.049634 0.049634 0.049634 Co\n0.849963 0.849963 0.849963 Co\n0.449990 0.449990 0.449990 Co\n0.650041 0.650041 0.650041 Co\n0.249999 0.249999 0.249999 Co\n0.349959 0.349959 0.349959 Co\n0.150037 0.150037 0.150037 Co\n0.750001 0.750001 0.750001 Co\n0.950366 0.950366 0.950366 Co\n0.550010 0.550010 0.550010 Co\n","nsites":20,"nelements":4,"elements":["Mn","Cr","Ga","Co"],"chemical_system":"Co-Cr-Ga-Mn","density":8.590914798695612,"density_atomic":0.08553509497229447,"volume":233.8221522578325,"volume_molar":7.040549568514095,"formula_full":"Mn4 Cr1 Ga5 Co10","formula_reduced":"Mn4Cr(GaCo2)5","formula_anonymous":"AB4C5D10","energy":-136.85696912,"energy_per_atom":-6.8428484560000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.85696912,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.2081724,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.755000Z","spacegroup":166}]}