{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12117","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12115","results":[{"id":"mp-36100","created_at":"2022-09-04T14:46:18.544890Z","structure_string":"Ca2 Sm4 S8\n1.0\n-4.244599 4.244599 4.263536\n4.244599 -4.244599 4.263536\n4.244599 4.244599 -4.263536\nCa Sm S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.503376 0.125000 0.878376 Sm\n0.875000 0.753376 0.378376 Sm\n0.246624 0.625000 0.121624 Sm\n0.375000 0.496624 0.621624 Sm\n0.982085 0.378141 0.248583 S\n0.483502 0.379558 0.251417 S\n0.767915 0.516498 0.896056 S\n0.621859 0.870442 0.603944 S\n0.128141 0.232085 0.748583 S\n0.620442 0.871859 0.103944 S\n0.266498 0.017915 0.396056 S\n0.129558 0.733502 0.751417 S\n","nsites":14,"nelements":3,"elements":["Ca","Sm","S"],"chemical_system":"Ca-S-Sm","density":5.069934867138812,"density_atomic":0.04556430760619175,"volume":307.25804331321683,"volume_molar":13.216794189102634,"formula_full":"Ca2 Sm4 S8","formula_reduced":"Ca(SmS2)2","formula_anonymous":"AB2C4","energy":-89.05194183,"energy_per_atom":-6.360852987857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.02794183,"band_gap":2.0834,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008164,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.651000Z","spacegroup":122},{"id":"mp-1038797","created_at":"2022-09-04T14:46:18.547820Z","structure_string":"Mg2 Cd4\n1.0\n1.649635 5.637006 0.000000\n-1.649635 5.637006 0.000000\n0.000000 1.524431 7.207220\nMg Cd\n2 4\ndirect\n0.614778 0.614778 0.272373 Mg\n0.941891 0.941891 0.614408 Mg\n0.000427 0.000427 0.002119 Cd\n0.335491 0.335491 0.338152 Cd\n0.663510 0.663510 0.660601 Cd\n0.277236 0.277236 0.945680 Cd\n","nsites":6,"nelements":2,"elements":["Mg","Cd"],"chemical_system":"Cd-Mg","density":6.172566211285006,"density_atomic":0.044762786756502596,"volume":134.0399120510162,"volume_molar":13.45345363048733,"formula_full":"Mg2 Cd4","formula_reduced":"MgCd2","formula_anonymous":"AB2","energy":-7.1446477,"energy_per_atom":-1.1907746166666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.1446477,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.99e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.888000Z","spacegroup":8},{"id":"mp-978557","created_at":"2022-09-04T14:46:18.570833Z","structure_string":"Sm1 Dy1 Hg2\n1.0\n0.000000 3.768467 3.768467\n3.768467 0.000000 3.768467\n3.768467 3.768467 0.000000\nSm Dy Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n","nsites":4,"nelements":3,"elements":["Sm","Dy","Hg"],"chemical_system":"Dy-Hg-Sm","density":11.077646276096118,"density_atomic":0.037371096962183964,"volume":107.03458889760779,"volume_molar":16.114434013253184,"formula_full":"Sm1 Dy1 Hg2","formula_reduced":"SmDyHg2","formula_anonymous":"ABC2","energy":-11.81251895,"energy_per_atom":-2.9531297375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.81251895,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0658934,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.409000Z","spacegroup":225},{"id":"mp-734124","created_at":"2022-09-04T14:46:18.579258Z","structure_string":"H32 C8 N24 O12\n1.0\n11.019269 0.000000 0.000000\n0.000000 7.106293 0.000000\n0.000000 3.930831 9.119908\nH C N O\n32 8 24 12\ndirect\n0.737966 0.074853 0.578475 H\n0.762034 0.074853 0.078475 H\n0.262034 0.925147 0.421525 H\n0.237966 0.925147 0.921525 H\n0.578592 0.044344 0.569239 H\n0.921408 0.044344 0.069239 H\n0.421408 0.955656 0.430761 H\n0.078592 0.955656 0.930761 H\n0.827097 0.779298 0.389232 H\n0.672903 0.779298 0.889232 H\n0.172903 0.220702 0.610768 H\n0.327097 0.220702 0.110768 H\n0.868005 0.889746 0.508390 H\n0.631995 0.889746 0.008390 H\n0.131995 0.110254 0.491610 H\n0.368005 0.110254 0.991610 H\n0.453255 0.836564 0.218317 H\n0.046745 0.836564 0.718317 H\n0.546745 0.163436 0.781683 H\n0.953255 0.163436 0.281683 H\n0.492770 0.592576 0.223661 H\n0.007230 0.592576 0.723661 H\n0.507230 0.407424 0.776339 H\n0.992770 0.407424 0.276339 H\n0.718074 0.496362 0.493494 H\n0.781926 0.496362 0.993494 H\n0.281926 0.503638 0.506506 H\n0.218074 0.503638 0.006506 H\n0.667705 0.445759 0.343013 H\n0.832295 0.445759 0.843013 H\n0.332295 0.554241 0.656987 H\n0.167705 0.554241 0.156987 H\n0.684804 0.895793 0.472524 C\n0.815196 0.895793 0.972524 C\n0.315196 0.104207 0.527476 C\n0.184804 0.104207 0.027476 C\n0.590629 0.697521 0.358803 C\n0.909371 0.697521 0.858803 C\n0.409371 0.302479 0.641197 C\n0.090629 0.302479 0.141197 C\n0.665832 0.002360 0.556017 N\n0.834168 0.002360 0.056017 N\n0.334168 0.997640 0.443983 N\n0.165832 0.997640 0.943983 N\n0.801540 0.860881 0.448276 N\n0.698460 0.860881 0.948276 N\n0.198460 0.139119 0.551724 N\n0.301540 0.139119 0.051724 N\n0.587426 0.841860 0.414550 N\n0.912574 0.841860 0.914550 N\n0.412574 0.158140 0.585450 N\n0.087426 0.158140 0.085450 N\n0.505986 0.709374 0.258182 N\n0.994014 0.709374 0.758182 N\n0.494014 0.290626 0.741818 N\n0.005986 0.290626 0.241818 N\n0.669694 0.540907 0.397726 N\n0.830306 0.540907 0.897726 N\n0.330306 0.459093 0.602274 N\n0.169694 0.459093 0.102274 N\n0.581309 0.287630 0.139034 N\n0.918691 0.287630 0.639034 N\n0.418691 0.712370 0.860966 N\n0.081309 0.712370 0.360966 N\n0.682933 0.336572 0.177699 O\n0.817067 0.336572 0.677699 O\n0.317067 0.663428 0.822301 O\n0.182933 0.663428 0.322301 O\n0.483266 0.347327 0.175747 O\n0.016734 0.347327 0.675747 O\n0.516734 0.652673 0.824253 O\n0.983266 0.652673 0.324253 O\n0.579394 0.179207 0.063985 O\n0.920606 0.179207 0.563985 O\n0.420606 0.820793 0.936015 O\n0.079394 0.820793 0.436015 O\n","nsites":76,"nelements":4,"elements":["H","C","N","O"],"chemical_system":"C-H-N-O","density":1.5264867188251265,"density_atomic":0.10642097658762507,"volume":714.1449217713483,"volume_molar":5.658791107824012,"formula_full":"H32 C8 N24 O12","formula_reduced":"H8C2(N2O)3","formula_anonymous":"A2B3C6D8","energy":-484.31862835,"energy_per_atom":-6.372613530921052,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-467.41062835,"band_gap":3.2268,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.008405,"is_theoretical":false,"updated_at":"2021-11-28T01:37:27.781000Z","spacegroup":14},{"id":"mp-28979","created_at":"2022-09-04T14:46:18.580447Z","structure_string":"Ba6 C120\n1.0\n11.475325 0.000000 0.000000\n0.000000 11.475325 0.000000\n0.000000 0.000000 11.475325\nBa C\n6 120\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.750000 0.000000 Ba\n0.500000 0.250000 0.000000 Ba\n0.000000 0.304927 0.062206 C\n0.500000 0.437794 0.804927 C\n0.500000 0.562206 0.195073 C\n0.562206 0.804927 0.500000 C\n0.437794 0.804927 0.500000 C\n0.195073 0.500000 0.562206 C\n0.804927 0.500000 0.562206 C\n0.062206 0.000000 0.304927 C\n0.304927 0.062206 0.000000 C\n0.695073 0.937794 0.000000 C\n0.062206 0.000000 0.695073 C\n0.695073 0.062206 0.000000 C\n0.937794 0.000000 0.304927 C\n0.937794 0.000000 0.695073 C\n0.304927 0.937794 0.000000 C\n0.000000 0.695073 0.937794 C\n0.000000 0.304927 0.937794 C\n0.000000 0.695073 0.062206 C\n0.804927 0.500000 0.437794 C\n0.195073 0.500000 0.437794 C\n0.562206 0.195073 0.500000 C\n0.437794 0.195073 0.500000 C\n0.500000 0.562206 0.804927 C\n0.500000 0.437794 0.195073 C\n0.125117 0.102153 0.265567 C\n0.625117 0.234433 0.602153 C\n0.625117 0.765567 0.397847 C\n0.765567 0.602153 0.374883 C\n0.234433 0.602153 0.625117 C\n0.397847 0.625117 0.765567 C\n0.602153 0.374883 0.765567 C\n0.265567 0.125117 0.102153 C\n0.102153 0.265567 0.125117 C\n0.897847 0.734433 0.125117 C\n0.265567 0.874883 0.897847 C\n0.897847 0.265567 0.874883 C\n0.734433 0.874883 0.102153 C\n0.734433 0.125117 0.897847 C\n0.102153 0.734433 0.874883 C\n0.125117 0.897847 0.734433 C\n0.874883 0.102153 0.734433 C\n0.874883 0.897847 0.265567 C\n0.602153 0.625117 0.234433 C\n0.397847 0.374883 0.234433 C\n0.765567 0.397847 0.625117 C\n0.234433 0.397847 0.374883 C\n0.374883 0.765567 0.602153 C\n0.374883 0.234433 0.397847 C\n0.874883 0.897847 0.734433 C\n0.374883 0.765567 0.397847 C\n0.374883 0.234433 0.602153 C\n0.234433 0.397847 0.625117 C\n0.765567 0.397847 0.374883 C\n0.602153 0.374883 0.234433 C\n0.397847 0.625117 0.234433 C\n0.734433 0.874883 0.897847 C\n0.897847 0.734433 0.874883 C\n0.102153 0.265567 0.874883 C\n0.734433 0.125117 0.102153 C\n0.102153 0.734433 0.125117 C\n0.265567 0.125117 0.897847 C\n0.265567 0.874883 0.102153 C\n0.897847 0.265567 0.125117 C\n0.874883 0.102153 0.265567 C\n0.125117 0.897847 0.265567 C\n0.125117 0.102153 0.734433 C\n0.397847 0.374883 0.765567 C\n0.602153 0.625117 0.765567 C\n0.234433 0.602153 0.374883 C\n0.765567 0.602153 0.625117 C\n0.625117 0.234433 0.397847 C\n0.625117 0.765567 0.602153 C\n0.062820 0.202236 0.226652 C\n0.562820 0.273348 0.702236 C\n0.562820 0.726652 0.297764 C\n0.726652 0.702236 0.437180 C\n0.273348 0.702236 0.562820 C\n0.297764 0.562820 0.726652 C\n0.702236 0.437180 0.726652 C\n0.226652 0.062820 0.202236 C\n0.202236 0.226652 0.062820 C\n0.797764 0.773348 0.062820 C\n0.226652 0.937180 0.797764 C\n0.797764 0.226652 0.937180 C\n0.773348 0.937180 0.202236 C\n0.773348 0.062820 0.797764 C\n0.202236 0.773348 0.937180 C\n0.062820 0.797764 0.773348 C\n0.937180 0.202236 0.773348 C\n0.937180 0.797764 0.226652 C\n0.702236 0.562820 0.273348 C\n0.297764 0.437180 0.273348 C\n0.726652 0.297764 0.562820 C\n0.273348 0.297764 0.437180 C\n0.437180 0.726652 0.702236 C\n0.437180 0.273348 0.297764 C\n0.937180 0.797764 0.773348 C\n0.437180 0.726652 0.297764 C\n0.437180 0.273348 0.702236 C\n0.273348 0.297764 0.562820 C\n0.726652 0.297764 0.437180 C\n0.702236 0.437180 0.273348 C\n0.297764 0.562820 0.273348 C\n0.773348 0.937180 0.797764 C\n0.797764 0.773348 0.937180 C\n0.202236 0.226652 0.937180 C\n0.773348 0.062820 0.202236 C\n0.202236 0.773348 0.062820 C\n0.226652 0.062820 0.797764 C\n0.226652 0.937180 0.202236 C\n0.797764 0.226652 0.062820 C\n0.937180 0.202236 0.226652 C\n0.062820 0.797764 0.226652 C\n0.062820 0.202236 0.773348 C\n0.297764 0.437180 0.726652 C\n0.702236 0.562820 0.726652 C\n0.273348 0.702236 0.437180 C\n0.726652 0.702236 0.562820 C\n0.562820 0.273348 0.297764 C\n0.562820 0.726652 0.702236 C\n","nsites":126,"nelements":2,"elements":["Ba","C"],"chemical_system":"Ba-C","density":2.48925556501339,"density_atomic":0.08338262480403257,"volume":1511.10618424555,"volume_molar":7.222296940343806,"formula_full":"Ba6 C120","formula_reduced":"BaC20","formula_anonymous":"AB20","energy":-1089.56785488,"energy_per_atom":-8.647363927619047,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1089.56785488,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016608,"is_theoretical":false,"updated_at":"2021-11-28T01:37:30.662000Z","spacegroup":223},{"id":"mp-1096368","created_at":"2022-09-04T14:46:18.581924Z","structure_string":"Be2 Os1 Pt1\n1.0\n-7.322004 0.000000 -4.227361\n-7.731028 -0.004507 4.935811\n-5.015553 7.676018 0.232470\nBe Os Pt\n2 1 1\ndirect\n0.745488 0.000000 0.000000 Be\n0.254512 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.000000 Pt\n","nsites":4,"nelements":3,"elements":["Be","Os","Pt"],"chemical_system":"Be-Os-Pt","density":1.267568075208669,"density_atomic":0.0075702923954209704,"volume":528.3811761906942,"volume_molar":79.54964544886803,"formula_full":"Be2 Os1 Pt1","formula_reduced":"Be2OsPt","formula_anonymous":"ABC2","energy":-13.05199886,"energy_per_atom":-3.262999715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.05199886,"band_gap":0.3603,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.3835517,"is_theoretical":true,"updated_at":"2021-11-28T01:37:27.342000Z","spacegroup":71},{"id":"mp-542745","created_at":"2022-09-04T14:46:18.573544Z","structure_string":"P8 H48 C8 N8 O24\n1.0\n9.195978 0.000000 0.000000\n0.000000 9.247825 0.000000\n0.000000 0.000000 10.181251\nP H C N O\n8 48 8 8 24\ndirect\n0.234864 0.127364 0.062829 P\n0.734864 0.372636 0.937171 P\n0.765136 0.627364 0.437171 P\n0.265136 0.872636 0.562829 P\n0.765136 0.872636 0.937171 P\n0.265136 0.627364 0.062829 P\n0.234864 0.372636 0.562829 P\n0.734864 0.127364 0.437171 P\n0.182442 0.007996 0.322938 H\n0.682442 0.492004 0.677062 H\n0.817558 0.507996 0.177062 H\n0.317558 0.992004 0.822938 H\n0.817558 0.992004 0.677062 H\n0.317558 0.507996 0.322938 H\n0.182442 0.492004 0.822938 H\n0.682442 0.007996 0.177062 H\n0.008762 0.054581 0.354290 H\n0.508762 0.445419 0.645710 H\n0.991238 0.554581 0.145710 H\n0.491238 0.945419 0.854290 H\n0.991238 0.945419 0.645710 H\n0.491238 0.554581 0.354290 H\n0.008762 0.445419 0.854290 H\n0.508762 0.054581 0.145710 H\n0.140251 0.184781 0.348264 H\n0.640251 0.315219 0.651736 H\n0.859749 0.684781 0.151736 H\n0.359749 0.815219 0.848264 H\n0.859749 0.815219 0.651736 H\n0.359749 0.684781 0.348264 H\n0.140251 0.315219 0.848264 H\n0.640251 0.184781 0.151736 H\n0.008945 0.010734 0.129763 H\n0.508945 0.489266 0.870237 H\n0.991055 0.510734 0.370237 H\n0.491055 0.989266 0.629763 H\n0.991055 0.989266 0.870237 H\n0.491055 0.510734 0.129763 H\n0.008945 0.489266 0.629763 H\n0.508945 0.010734 0.370237 H\n0.000483 0.200940 0.152342 H\n0.500483 0.299060 0.847658 H\n0.999517 0.700940 0.347658 H\n0.499517 0.799060 0.652342 H\n0.999517 0.799060 0.847658 H\n0.499517 0.700940 0.152342 H\n0.000483 0.299060 0.652342 H\n0.500483 0.200940 0.347658 H\n0.252021 0.358956 0.110548 H\n0.752021 0.141044 0.889452 H\n0.747979 0.858956 0.389452 H\n0.247979 0.641044 0.610548 H\n0.747979 0.641044 0.889452 H\n0.247979 0.858956 0.110548 H\n0.252021 0.141044 0.610548 H\n0.752021 0.358956 0.389452 H\n0.070784 0.105716 0.162998 C\n0.570784 0.394284 0.837002 C\n0.929216 0.605716 0.337002 C\n0.429216 0.894284 0.662998 C\n0.929216 0.894284 0.837002 C\n0.429216 0.605716 0.162998 C\n0.070784 0.394284 0.662998 C\n0.570784 0.105716 0.337002 C\n0.104398 0.087213 0.305633 N\n0.604398 0.412787 0.694367 N\n0.895602 0.587213 0.194367 N\n0.395602 0.912787 0.805633 N\n0.895602 0.912787 0.694367 N\n0.395602 0.587213 0.305633 N\n0.104398 0.412787 0.805633 N\n0.604398 0.087213 0.194367 N\n0.334844 0.999311 0.094804 O\n0.834844 0.500689 0.905196 O\n0.665156 0.499311 0.405196 O\n0.165156 0.000689 0.594804 O\n0.665156 0.000689 0.905196 O\n0.165156 0.499311 0.094804 O\n0.334844 0.500689 0.594804 O\n0.834844 0.999311 0.405196 O\n0.313367 0.266123 0.121259 O\n0.813367 0.233877 0.878741 O\n0.686633 0.766123 0.378741 O\n0.186633 0.733877 0.621259 O\n0.686633 0.733877 0.878741 O\n0.186633 0.766123 0.121259 O\n0.313367 0.233877 0.621259 O\n0.813367 0.266123 0.378741 O\n0.191703 0.144571 0.920123 O\n0.691703 0.355429 0.079877 O\n0.808297 0.644571 0.579877 O\n0.308297 0.855429 0.420123 O\n0.808297 0.855429 0.079877 O\n0.308297 0.644571 0.920123 O\n0.191703 0.355429 0.420123 O\n0.691703 0.144571 0.579877 O\n","nsites":96,"nelements":5,"elements":["P","H","C","N","O"],"chemical_system":"C-H-N-O-P","density":1.7036019990276845,"density_atomic":0.11087472668659594,"volume":865.8420441599682,"volume_molar":5.431481943601525,"formula_full":"P8 H48 C8 N8 O24","formula_reduced":"PH6CNO3","formula_anonymous":"ABCD3E6","energy":-572.38131802,"energy_per_atom":-5.962305396041667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-553.00531802,"band_gap":5.7348,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007132,"is_theoretical":false,"updated_at":"2021-11-28T01:37:33.706000Z","spacegroup":61},{"id":"mp-17490","created_at":"2022-09-04T14:46:19.096014Z","structure_string":"Rb20 Si4 As12\n1.0\n5.722848 0.000000 0.000000\n0.000000 14.429622 0.000000\n0.000000 0.000000 15.878235\nRb Si As\n20 4 12\ndirect\n0.750000 0.447646 0.147397 Rb\n0.250000 0.552354 0.852603 Rb\n0.750000 0.947646 0.352603 Rb\n0.250000 0.052354 0.647397 Rb\n0.250000 0.276707 0.785331 Rb\n0.750000 0.723293 0.214669 Rb\n0.250000 0.776707 0.714669 Rb\n0.750000 0.223293 0.285331 Rb\n0.250000 0.850340 0.461425 Rb\n0.750000 0.149660 0.538575 Rb\n0.250000 0.350340 0.038575 Rb\n0.750000 0.649660 0.961425 Rb\n0.250000 0.612763 0.318901 Rb\n0.750000 0.387237 0.681099 Rb\n0.250000 0.112763 0.181099 Rb\n0.750000 0.887237 0.818901 Rb\n0.250000 0.567108 0.558054 Rb\n0.750000 0.432892 0.441946 Rb\n0.250000 0.067108 0.941946 Rb\n0.750000 0.932892 0.058054 Rb\n0.750000 0.238813 0.924526 Si\n0.250000 0.761187 0.075474 Si\n0.750000 0.738813 0.575474 Si\n0.250000 0.261187 0.424526 Si\n0.250000 0.312628 0.563135 As\n0.750000 0.687372 0.436865 As\n0.250000 0.812628 0.936865 As\n0.750000 0.187372 0.063135 As\n0.250000 0.101857 0.403091 As\n0.750000 0.898143 0.596909 As\n0.250000 0.601857 0.096909 As\n0.750000 0.398143 0.903091 As\n0.750000 0.134996 0.811838 As\n0.250000 0.865004 0.188162 As\n0.750000 0.634996 0.688162 As\n0.250000 0.365004 0.311838 As\n","nsites":36,"nelements":3,"elements":["Rb","Si","As"],"chemical_system":"As-Rb-Si","density":3.4456367736097495,"density_atomic":0.027455737247135265,"volume":1311.2013593354243,"volume_molar":21.933997640614628,"formula_full":"Rb20 Si4 As12","formula_reduced":"Rb5SiAs3","formula_anonymous":"AB3C5","energy":-111.21951585,"energy_per_atom":-3.0894309958333332,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.21951585,"band_gap":0.3756999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011832,"is_theoretical":false,"updated_at":"2021-11-28T01:37:21.825000Z","spacegroup":62},{"id":"mp-601396","created_at":"2022-09-04T14:46:19.131085Z","structure_string":"Cu4 H40 C8 N16 O40\n1.0\n7.290556 0.000000 0.000000\n0.000000 7.998762 0.000000\n0.000000 0.000000 17.739297\nCu H C N O\n4 40 8 16 40\ndirect\n0.238835 0.753121 0.749984 Cu\n0.738835 0.746879 0.250016 Cu\n0.761165 0.253121 0.750016 Cu\n0.261165 0.246879 0.249984 Cu\n0.091637 0.168301 0.703930 H\n0.993509 0.003762 0.479241 H\n0.006491 0.503762 0.020759 H\n0.607287 0.144659 0.426641 H\n0.408363 0.831699 0.203930 H\n0.075130 0.753615 0.218670 H\n0.584771 0.131300 0.285369 H\n0.110968 0.854996 0.423564 H\n0.424870 0.246385 0.718670 H\n0.561811 0.280125 0.599951 H\n0.939064 0.218527 0.897285 H\n0.889032 0.354996 0.076436 H\n0.084771 0.368700 0.714631 H\n0.924870 0.253615 0.281330 H\n0.439064 0.281473 0.102715 H\n0.493509 0.496238 0.520759 H\n0.415229 0.631300 0.214631 H\n0.392713 0.644659 0.073359 H\n0.005138 0.007002 0.982159 H\n0.892713 0.855341 0.926641 H\n0.061811 0.219875 0.400049 H\n0.610968 0.645004 0.576436 H\n0.994862 0.507002 0.517841 H\n0.389032 0.145004 0.923564 H\n0.505138 0.492998 0.017841 H\n0.438189 0.780125 0.900049 H\n0.422726 0.327005 0.798777 H\n0.494862 0.992998 0.482159 H\n0.915229 0.868700 0.785369 H\n0.577274 0.827005 0.701223 H\n0.922726 0.172995 0.201223 H\n0.591637 0.331699 0.296070 H\n0.060936 0.718527 0.602715 H\n0.938189 0.719875 0.099951 H\n0.077274 0.672995 0.298777 H\n0.107287 0.355341 0.573359 H\n0.560936 0.781473 0.397285 H\n0.575130 0.746385 0.781330 H\n0.908363 0.668301 0.796070 H\n0.506491 0.996238 0.979241 H\n0.604850 0.908534 0.384020 C\n0.895150 0.091466 0.884020 C\n0.114246 0.095468 0.384977 C\n0.385754 0.904532 0.884977 C\n0.614246 0.404532 0.615023 C\n0.885754 0.595468 0.115023 C\n0.104850 0.591466 0.615980 C\n0.395150 0.408534 0.115980 C\n0.430631 0.523395 0.064858 N\n0.279598 0.517926 0.395737 N\n0.569369 0.023395 0.435142 N\n0.718567 0.511369 0.895457 N\n0.781433 0.488631 0.395457 N\n0.930631 0.976605 0.935142 N\n0.779598 0.982074 0.604263 N\n0.569005 0.524455 0.567818 N\n0.281433 0.011369 0.604543 N\n0.430995 0.024455 0.932182 N\n0.218567 0.988631 0.104543 N\n0.069369 0.476605 0.564858 N\n0.220402 0.482074 0.895737 N\n0.930995 0.475545 0.067818 N\n0.069005 0.975545 0.432182 N\n0.720402 0.017926 0.104263 N\n0.189353 0.491499 0.334335 O\n0.790377 0.571375 0.173899 O\n0.709623 0.428625 0.673899 O\n0.290377 0.928625 0.826101 O\n0.856501 0.102827 0.571482 O\n0.466272 0.738879 0.233094 O\n0.187629 0.985621 0.664951 O\n0.288367 0.663911 0.421963 O\n0.788367 0.836089 0.578037 O\n0.356501 0.397173 0.428518 O\n0.816252 0.058922 0.821489 O\n0.316252 0.441078 0.178511 O\n0.687629 0.514379 0.335049 O\n0.295402 0.158934 0.579618 O\n0.683748 0.941078 0.321489 O\n0.183748 0.558922 0.678511 O\n0.310647 0.508501 0.834335 O\n0.357543 0.890868 0.571775 O\n0.211633 0.336089 0.921963 O\n0.143499 0.602827 0.928518 O\n0.312371 0.014379 0.164951 O\n0.209623 0.071375 0.326101 O\n0.642457 0.390868 0.928225 O\n0.512632 0.741402 0.732842 O\n0.704598 0.658934 0.920382 O\n0.857543 0.609132 0.428225 O\n0.812371 0.485621 0.835049 O\n0.987368 0.258598 0.232842 O\n0.966272 0.761121 0.766906 O\n0.643499 0.897173 0.071482 O\n0.487368 0.241402 0.767158 O\n0.689353 0.008501 0.665665 O\n0.033728 0.261121 0.733094 O\n0.795402 0.341066 0.420382 O\n0.142457 0.109132 0.071775 O\n0.810647 0.991499 0.165665 O\n0.204598 0.841066 0.079618 O\n0.533728 0.238879 0.266906 O\n0.711633 0.163911 0.078037 O\n0.012632 0.758598 0.267158 O\n","nsites":108,"nelements":5,"elements":["Cu","H","C","N","O"],"chemical_system":"C-Cu-H-N-O","density":2.01399746648384,"density_atomic":0.10440082380720608,"volume":1034.4745957123903,"volume_molar":5.768288544466767,"formula_full":"Cu4 H40 C8 N16 O40","formula_reduced":"CuH10C2(N2O5)2","formula_anonymous":"AB2C4D10E10","energy":-647.36926118,"energy_per_atom":-5.9941598257407405,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-619.88926118,"band_gap":0.3115,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0058365,"is_theoretical":false,"updated_at":"2021-11-28T01:37:22.018000Z","spacegroup":19},{"id":"mp-582983","created_at":"2022-09-04T14:46:19.136373Z","structure_string":"Ce24 Si24 O84\n1.0\n7.313797 0.000000 0.000000\n0.000000 10.161578 0.000000\n0.000000 0.000000 23.525924\nCe Si O\n24 24 84\ndirect\n0.585517 0.635732 0.835980 Ce\n0.120243 0.505264 0.923804 Ce\n0.857360 0.736254 0.686505 Ce\n0.414483 0.135732 0.164020 Ce\n0.642673 0.763398 0.182686 Ce\n0.142640 0.236254 0.313495 Ce\n0.887324 0.856938 0.339522 Ce\n0.642673 0.263398 0.317314 Ce\n0.120243 0.005264 0.576196 Ce\n0.142640 0.736254 0.186505 Ce\n0.357327 0.263398 0.817314 Ce\n0.374805 0.506044 0.077717 Ce\n0.414483 0.635732 0.335980 Ce\n0.879757 0.505264 0.423804 Ce\n0.112676 0.856938 0.839522 Ce\n0.857360 0.236254 0.813495 Ce\n0.374805 0.006044 0.422283 Ce\n0.625195 0.506044 0.577717 Ce\n0.357327 0.763398 0.682686 Ce\n0.625195 0.006044 0.922283 Ce\n0.887324 0.356938 0.160478 Ce\n0.112676 0.356938 0.660478 Ce\n0.879757 0.005264 0.076196 Ce\n0.585517 0.135732 0.664020 Ce\n0.848953 0.241582 0.532713 Si\n0.112954 0.126276 0.915673 Si\n0.419508 0.243497 0.536323 Si\n0.151047 0.741582 0.467287 Si\n0.573673 0.434291 0.720799 Si\n0.151047 0.241582 0.032713 Si\n0.073092 0.558130 0.776863 Si\n0.383327 0.880667 0.078878 Si\n0.383327 0.380667 0.421122 Si\n0.848953 0.741582 0.967287 Si\n0.580492 0.243497 0.036323 Si\n0.426327 0.934291 0.279201 Si\n0.887046 0.126276 0.415673 Si\n0.426327 0.434291 0.220799 Si\n0.573673 0.934291 0.779201 Si\n0.887046 0.626276 0.084327 Si\n0.112954 0.626276 0.584327 Si\n0.616673 0.380667 0.921122 Si\n0.926908 0.058130 0.223137 Si\n0.580492 0.743497 0.463677 Si\n0.419508 0.743497 0.963677 Si\n0.926908 0.558130 0.276863 Si\n0.073092 0.058130 0.723137 Si\n0.616673 0.880667 0.578878 Si\n0.637126 0.401466 0.786961 O\n0.051934 0.396239 0.775305 O\n0.022588 0.720836 0.412240 O\n0.581859 0.869514 0.508556 O\n0.701356 0.878875 0.831276 O\n0.305338 0.560005 0.604047 O\n0.378371 0.732365 0.108502 O\n0.298644 0.378875 0.168724 O\n0.441279 0.596625 0.217961 O\n0.558721 0.596625 0.717961 O\n0.061634 0.046886 0.388379 O\n0.220240 0.600713 0.825700 O\n0.694662 0.560005 0.104047 O\n0.798604 0.460673 0.902167 O\n0.061634 0.546886 0.111621 O\n0.134587 0.601649 0.711958 O\n0.106410 0.275853 0.887536 O\n0.614975 0.344481 0.217642 O\n0.948066 0.896239 0.224695 O\n0.977412 0.720836 0.912240 O\n0.159986 0.889507 0.490980 O\n0.581859 0.369514 0.991444 O\n0.437531 0.952431 0.607656 O\n0.201396 0.460673 0.402167 O\n0.798604 0.960673 0.597833 O\n0.884977 0.146269 0.713572 O\n0.694662 0.060005 0.395953 O\n0.378371 0.232365 0.391498 O\n0.362874 0.901466 0.213039 O\n0.682246 0.120160 0.008254 O\n0.317754 0.120160 0.508254 O\n0.418141 0.369514 0.491444 O\n0.022588 0.220836 0.087760 O\n0.865413 0.101649 0.288042 O\n0.977412 0.220836 0.587760 O\n0.682246 0.620160 0.491746 O\n0.640472 0.288023 0.099308 O\n0.201396 0.960673 0.097833 O\n0.362874 0.401466 0.286961 O\n0.840014 0.389507 0.509020 O\n0.087619 0.631945 0.514648 O\n0.912381 0.631945 0.014648 O\n0.562469 0.452431 0.392344 O\n0.865413 0.601649 0.211958 O\n0.701356 0.378875 0.668724 O\n0.893590 0.775853 0.112464 O\n0.640472 0.788023 0.400692 O\n0.363626 0.705514 0.447926 O\n0.938366 0.046886 0.888379 O\n0.317754 0.620160 0.991746 O\n0.884977 0.646269 0.786428 O\n0.779760 0.100713 0.174300 O\n0.115023 0.146269 0.213572 O\n0.938366 0.546886 0.611621 O\n0.220240 0.100713 0.674300 O\n0.305338 0.060005 0.895953 O\n0.948066 0.396239 0.275305 O\n0.106410 0.775853 0.612464 O\n0.893590 0.275853 0.387536 O\n0.385025 0.344481 0.717642 O\n0.637126 0.901466 0.713039 O\n0.614975 0.844481 0.282358 O\n0.363626 0.205514 0.052074 O\n0.298644 0.878875 0.331276 O\n0.385025 0.844481 0.782358 O\n0.621629 0.732365 0.608502 O\n0.359528 0.788023 0.900692 O\n0.051934 0.896239 0.724695 O\n0.437531 0.452431 0.892344 O\n0.134587 0.101649 0.788042 O\n0.558721 0.096625 0.782039 O\n0.418141 0.869514 0.008556 O\n0.779760 0.600713 0.325700 O\n0.562469 0.952431 0.107656 O\n0.159986 0.389507 0.009020 O\n0.359528 0.288023 0.599308 O\n0.441279 0.096625 0.282039 O\n0.636374 0.705514 0.947926 O\n0.636374 0.205514 0.552074 O\n0.087619 0.131945 0.985352 O\n0.912381 0.131945 0.485353 O\n0.621629 0.232365 0.891498 O\n0.840014 0.889507 0.990980 O\n0.115023 0.646269 0.286428 O\n","nsites":132,"nelements":3,"elements":["Ce","Si","O"],"chemical_system":"Ce-O-Si","density":5.110272256226111,"density_atomic":0.07549586828846706,"volume":1748.4400536415137,"volume_molar":7.976781904129657,"formula_full":"Ce24 Si24 O84","formula_reduced":"Ce2Si2O7","formula_anonymous":"A2B2C7","energy":-1154.2005169200002,"energy_per_atom":-8.74394331,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1096.49251692,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9527156,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.620000Z","spacegroup":29},{"id":"mp-756731","created_at":"2022-09-04T14:46:19.139729Z","structure_string":"Li8 Ti4 Fe6 Sb6 O32\n1.0\n-3.080255 5.313036 0.009540\n-0.130193 -0.057379 9.791986\n9.428585 5.420679 -0.154338\nLi Ti Fe Sb O\n8 4 6 6 32\ndirect\n0.499966 0.894674 0.172699 Li\n0.999979 0.894231 0.672223 Li\n0.500417 0.983439 0.487682 Li\n0.999568 0.983771 0.987538 Li\n0.498399 0.503431 0.498503 Li\n0.999760 0.504104 0.997560 Li\n0.000422 0.401064 0.320401 Li\n0.501415 0.401082 0.820594 Li\n0.501821 0.503180 0.180708 Ti\n0.002645 0.502394 0.680721 Ti\n0.998738 0.971439 0.362025 Ti\n0.498228 0.971433 0.862658 Ti\n0.243867 0.709226 0.421815 Fe\n0.743583 0.709674 0.921964 Fe\n0.756916 0.708192 0.422273 Fe\n0.256654 0.709203 0.921764 Fe\n0.001228 0.213284 0.824979 Fe\n0.500407 0.213865 0.324735 Fe\n0.000840 0.716785 0.177932 Sb\n0.500114 0.716971 0.677787 Sb\n0.744974 0.216698 0.077566 Sb\n0.246129 0.216794 0.577625 Sb\n0.252378 0.217971 0.078643 Sb\n0.753543 0.216548 0.578241 Sb\n0.500502 0.338250 0.007602 O\n0.000203 0.337510 0.507600 O\n0.501446 0.103602 0.153143 O\n0.003600 0.102814 0.652866 O\n0.995263 0.317626 0.997576 O\n0.497545 0.316909 0.497481 O\n0.999539 0.799582 0.012338 O\n0.497808 0.800085 0.513079 O\n0.998042 0.106173 0.147647 O\n0.498734 0.105734 0.647533 O\n0.505497 0.582519 0.330106 O\n0.002090 0.581458 0.829355 O\n0.003441 0.604486 0.329057 O\n0.501282 0.605419 0.830015 O\n0.995400 0.855789 0.487102 O\n0.497487 0.857474 0.988110 O\n0.752803 0.594328 0.100103 O\n0.252072 0.594381 0.600120 O\n0.249075 0.594378 0.099818 O\n0.747265 0.593912 0.599670 O\n0.720221 0.344412 0.226225 O\n0.222573 0.345587 0.725237 O\n0.281540 0.346101 0.227617 O\n0.782761 0.343392 0.728354 O\n0.213336 0.849783 0.259980 O\n0.712746 0.849555 0.760270 O\n0.786969 0.848879 0.259736 O\n0.285997 0.848801 0.759808 O\n0.247738 0.092027 0.419266 O\n0.745744 0.091721 0.919896 O\n0.750818 0.091139 0.417721 O\n0.249069 0.092391 0.916935 O\n","nsites":56,"nelements":5,"elements":["Li","Ti","Fe","Sb","O"],"chemical_system":"Fe-Li-O-Sb-Ti","density":4.633578880317919,"density_atomic":0.0856418817452024,"volume":653.8856790490487,"volume_molar":7.031770714609918,"formula_full":"Li8 Ti4 Fe6 Sb6 O32","formula_reduced":"Li4Ti2Fe3Sb3O16","formula_anonymous":"A2B3C3D4E16","energy":-406.19272652,"energy_per_atom":-7.253441545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-370.67272652,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.952522,"is_theoretical":true,"updated_at":"2021-11-28T01:37:24.273000Z","spacegroup":8},{"id":"mp-1093772","created_at":"2022-09-04T14:46:19.168563Z","structure_string":"Li2 Cu1 Au1\n1.0\n-4.801035 5.181634 7.323586\n4.801035 -5.181634 7.323586\n4.801035 5.181634 -7.323586\nLi Cu Au\n2 1 1\ndirect\n0.000000 0.248435 0.248435 Li\n0.000000 0.751565 0.751565 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Au\n","nsites":4,"nelements":3,"elements":["Li","Cu","Au"],"chemical_system":"Au-Cu-Li","density":0.6252291614606043,"density_atomic":0.005488764639323025,"volume":728.7614359236495,"volume_molar":109.71759868979845,"formula_full":"Li2 Cu1 Au1","formula_reduced":"Li2CuAu","formula_anonymous":"ABC2","energy":-8.10268216,"energy_per_atom":-2.02567054,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.10268216,"band_gap":2.1035000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004829,"is_theoretical":true,"updated_at":"2021-11-28T01:37:27.220000Z","spacegroup":71}]}