{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=54","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=52","results":[{"id":"mp-764672","created_at":"2022-09-04T14:46:33.048649Z","structure_string":"Li3 Fe8 B8 O24\n1.0\n5.295516 0.000000 0.000000\n0.000151 9.053179 0.000000\n-0.175269 -0.011926 10.172222\nLi Fe B O\n3 8 8 24\ndirect\n0.655762 0.006829 0.153500 Li\n0.342048 0.000462 0.891397 Li\n0.149784 0.494567 0.650792 Li\n0.842331 0.165573 0.878088 Fe\n0.159345 0.159879 0.629358 Fe\n0.667754 0.342227 0.130940 Fe\n0.341851 0.334501 0.380055 Fe\n0.660603 0.666413 0.626456 Fe\n0.843877 0.829834 0.379280 Fe\n0.344941 0.665995 0.876350 Fe\n0.153285 0.833072 0.127611 Fe\n0.840011 0.169777 0.374142 B\n0.674821 0.329614 0.626364 B\n0.176797 0.169571 0.129560 B\n0.347091 0.330539 0.873944 B\n0.656781 0.669681 0.127074 B\n0.333381 0.668094 0.380030 B\n0.828539 0.834079 0.880442 B\n0.160689 0.831338 0.632998 B\n0.748120 0.032157 0.349050 O\n0.918836 0.183493 0.099418 O\n0.299608 0.039170 0.106195 O\n0.803894 0.202108 0.666262 O\n0.699306 0.294350 0.337544 O\n0.221408 0.201419 0.830453 O\n0.080539 0.190741 0.431515 O\n0.574153 0.313564 0.941586 O\n0.790309 0.462087 0.626637 O\n0.415814 0.315283 0.585726 O\n0.306816 0.292570 0.180707 O\n0.775288 0.537109 0.139056 O\n0.245820 0.465114 0.844505 O\n0.698399 0.709817 0.836060 O\n0.578847 0.694443 0.421661 O\n0.234399 0.529246 0.391371 O\n0.418574 0.681867 0.068048 O\n0.927859 0.820718 0.570469 O\n0.772929 0.799465 0.174249 O\n0.278035 0.700638 0.676444 O\n0.189474 0.784966 0.331709 O\n0.704785 0.964732 0.899074 O\n0.088661 0.823375 0.910257 O\n0.273844 0.965151 0.655024 O\n","nsites":43,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.1941324377862124,"density_atomic":0.08817454635278402,"volume":487.66908114228505,"volume_molar":6.829795002183029,"formula_full":"Li3 Fe8 B8 O24","formula_reduced":"Li3Fe8(BO3)8","formula_anonymous":"A3B8C8D24","energy":-342.65515835,"energy_per_atom":-7.968724612790698,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.11915835,"band_gap":1.4555,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":36.9685537,"is_theoretical":true,"updated_at":"2021-11-28T01:37:32.829000Z","spacegroup":1},{"id":"mp-675130","created_at":"2022-09-04T14:46:34.671438Z","structure_string":"Tb24 Pb4 Se40\n1.0\n7.196883 -0.006678 -2.545654\n-3.599930 6.228351 -2.533362\n-0.000576 0.073738 38.182346\nTb Pb Se\n24 4 40\ndirect\n0.132360 0.757721 0.977871 Tb\n0.118095 0.752833 0.775029 Tb\n0.253275 0.625080 0.874131 Tb\n0.373740 0.246137 0.925773 Tb\n0.096436 0.736696 0.569364 Tb\n0.251751 0.622874 0.672943 Tb\n0.371476 0.243538 0.724622 Tb\n0.627019 0.375168 0.850066 Tb\n0.131604 0.752316 0.374302 Tb\n0.248919 0.608086 0.472091 Tb\n0.373186 0.249953 0.523785 Tb\n0.750910 0.876353 0.623762 Tb\n0.623524 0.372389 0.648843 Tb\n0.119417 0.747375 0.174097 Tb\n0.257969 0.630994 0.275299 Tb\n0.387065 0.253813 0.329148 Tb\n0.740443 0.884465 0.427319 Tb\n0.257055 0.637864 0.078358 Tb\n0.616822 0.372098 0.247158 Tb\n0.738558 0.852560 0.220996 Tb\n0.875165 0.131237 0.350932 Tb\n0.768371 0.891489 0.030441 Tb\n0.621950 0.379534 0.053406 Tb\n0.875905 0.122645 0.148800 Tb\n0.756110 0.881905 0.827067 Pb\n0.884676 0.126938 0.951866 Pb\n0.874391 0.121664 0.750511 Pb\n0.868514 0.112286 0.546163 Pb\n0.013037 0.379000 0.901724 Se\n0.998266 0.846145 0.697134 Se\n0.503117 0.002618 0.974312 Se\n0.167712 0.160143 0.832029 Se\n0.356359 0.498601 0.799736 Se\n0.009885 0.853094 0.497322 Se\n0.636059 0.628974 0.927741 Se\n0.013243 0.357483 0.500029 Se\n0.151621 0.146361 0.631043 Se\n0.483038 0.998250 0.869699 Se\n0.373254 0.509019 0.601910 Se\n0.012950 0.843821 0.901119 Se\n0.633879 0.623782 0.725666 Se\n0.479853 0.998721 0.769834 Se\n0.486023 0.997404 0.572978 Se\n0.856809 0.501667 0.800858 Se\n0.489418 0.997958 0.669301 Se\n0.118703 0.125650 0.425770 Se\n0.347016 0.498648 0.398388 Se\n0.642253 0.645376 0.530884 Se\n0.857286 0.506914 0.601028 Se\n0.004559 0.369183 0.699433 Se\n0.478787 0.986409 0.468844 Se\n0.138958 0.136853 0.227806 Se\n0.350044 0.503115 0.201410 Se\n0.638422 0.629352 0.326061 Se\n0.497810 0.991810 0.367728 Se\n0.502042 0.993619 0.173373 Se\n0.864023 0.503440 0.397643 Se\n0.503081 0.010152 0.272780 Se\n0.151014 0.146322 0.030129 Se\n0.373462 0.509130 0.001218 Se\n0.995882 0.864355 0.299725 Se\n0.647615 0.655942 0.130682 Se\n0.870501 0.504336 0.202051 Se\n0.994332 0.360008 0.297768 Se\n0.506240 0.996686 0.071158 Se\n0.003711 0.851919 0.101291 Se\n0.862574 0.513948 0.003141 Se\n0.992453 0.362780 0.100109 Se\n","nsites":68,"nelements":3,"elements":["Tb","Pb","Se"],"chemical_system":"Pb-Se-Tb","density":7.56422947069192,"density_atomic":0.039705575659708586,"volume":1712.6058209754988,"volume_molar":15.166990176926198,"formula_full":"Tb24 Pb4 Se40","formula_reduced":"Tb6PbSe10","formula_anonymous":"AB6C10","energy":-398.84915884,"energy_per_atom":-5.865428806470588,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-379.96915884,"band_gap":1.7106999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003801,"is_theoretical":true,"updated_at":"2021-11-28T01:37:38.073000Z","spacegroup":1},{"id":"mp-1213831","created_at":"2022-09-04T14:46:35.034942Z","structure_string":"Cr2 Fe1 N1 O10\n1.0\n2.772153 5.354881 0.000000\n-2.772153 5.354881 0.000000\n0.000000 3.084109 6.948021\nCr Fe N O\n2 1 1 10\ndirect\n0.393290 0.393290 0.284214 Cr\n0.606710 0.606710 0.715786 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 N\n0.816443 0.816443 0.077032 O\n0.183557 0.183557 0.922968 O\n0.743854 0.231104 0.186632 O\n0.256146 0.768896 0.813368 O\n0.768896 0.256146 0.813368 O\n0.231104 0.743854 0.186632 O\n0.642385 0.642385 0.486675 O\n0.357615 0.357615 0.513325 O\n0.251612 0.251612 0.254702 O\n0.748388 0.748388 0.745298 O\n","nsites":14,"nelements":4,"elements":["Cr","Fe","N","O"],"chemical_system":"Cr-Fe-N-O","density":2.6873646434723937,"density_atomic":0.06786875734253957,"volume":206.2804823335835,"volume_molar":8.873215004668094,"formula_full":"Cr2 Fe1 N1 O10","formula_reduced":"Cr2FeNO10","formula_anonymous":"ABC2D10","energy":-92.28602802,"energy_per_atom":-6.591859144285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.16202802,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0003977,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.856000Z","spacegroup":12},{"id":"mp-1283235","created_at":"2022-09-04T14:46:35.037121Z","structure_string":"Cr4 Ni2 O8\n1.0\n-5.951656 -0.005465 -0.002588\n0.005443 5.990697 0.060108\n-2.975447 2.950701 -4.245058\nCr Ni O\n4 2 8\ndirect\n0.999910 0.000797 0.498750 Cr\n0.000240 0.500101 0.999902 Cr\n0.000494 0.000492 0.000038 Cr\n0.499309 0.999868 0.500704 Cr\n0.628377 0.380797 0.749060 Ni\n0.376726 0.619920 0.250981 Ni\n0.241733 0.762000 0.976241 O\n0.762063 0.787833 0.470501 O\n0.761168 0.241793 0.476601 O\n0.784647 0.764709 0.972278 O\n0.756433 0.233615 0.028294 O\n0.234089 0.211961 0.528832 O\n0.236823 0.757968 0.523728 O\n0.217989 0.238146 0.024090 O\n","nsites":14,"nelements":3,"elements":["Cr","Ni","O"],"chemical_system":"Cr-Ni-O","density":4.940949649893822,"density_atomic":0.09188403023696166,"volume":152.36597658913203,"volume_molar":6.55406684324727,"formula_full":"Cr4 Ni2 O8","formula_reduced":"Cr2NiO4","formula_anonymous":"AB2C4","energy":-118.21878837,"energy_per_atom":-8.444199169285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.64478837,"band_gap":2.322,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0001376,"is_theoretical":true,"updated_at":"2021-11-28T01:37:35.287000Z","spacegroup":5},{"id":"mp-22133","created_at":"2022-09-04T14:46:35.268683Z","structure_string":"Eu1 Zn2 Si2\n1.0\n-2.131636 2.131636 5.130820\n2.131636 -2.131636 5.130820\n2.131636 2.131636 -5.130820\nEu Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.615930 0.615930 0.000000 Si\n0.384070 0.384070 0.000000 Si\n","nsites":5,"nelements":3,"elements":["Eu","Zn","Si"],"chemical_system":"Eu-Si-Zn","density":6.035534224316421,"density_atomic":0.05361633718124871,"volume":93.25515808917761,"volume_molar":11.231913772181603,"formula_full":"Eu1 Zn2 Si2","formula_reduced":"Eu(ZnSi)2","formula_anonymous":"AB2C2","energy":-25.34631381,"energy_per_atom":-5.069262762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.48831381,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9896984,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.788000Z","spacegroup":139},{"id":"mp-1205234","created_at":"2022-09-04T14:46:33.337164Z","structure_string":"Ag8 H64 C24 S16 Cl8 O32\n1.0\n9.090284 0.000000 0.000000\n0.000000 9.750300 0.000000\n0.000000 0.000000 21.465039\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.479307 0.636891 0.037278 Ag\n0.520693 0.136891 0.962722 Ag\n0.479307 0.136891 0.462722 Ag\n0.520693 0.636891 0.537278 Ag\n0.536755 0.758303 0.835585 Ag\n0.463245 0.258303 0.164415 Ag\n0.536755 0.258303 0.664415 Ag\n0.463245 0.758303 0.335585 Ag\n0.127720 0.591855 0.943570 H\n0.872280 0.091855 0.056430 H\n0.127720 0.091855 0.556430 H\n0.872280 0.591855 0.443570 H\n0.173078 0.767779 0.926796 H\n0.826922 0.267779 0.073204 H\n0.173078 0.267779 0.573204 H\n0.826922 0.767779 0.426796 H\n0.162024 0.645867 0.864188 H\n0.837976 0.145867 0.135812 H\n0.162024 0.145867 0.635812 H\n0.837976 0.645867 0.364188 H\n0.520283 0.435573 0.890379 H\n0.479717 0.935573 0.109621 H\n0.520283 0.935573 0.609621 H\n0.479717 0.435573 0.390379 H\n0.345409 0.441826 0.852466 H\n0.654591 0.941826 0.147534 H\n0.345409 0.941826 0.647534 H\n0.654591 0.441826 0.352466 H\n0.793336 0.701933 0.129918 H\n0.206664 0.201933 0.870082 H\n0.793336 0.201933 0.370082 H\n0.206664 0.701933 0.629918 H\n0.887824 0.698813 0.056747 H\n0.112176 0.198813 0.943253 H\n0.887824 0.198813 0.443253 H\n0.112176 0.698813 0.556747 H\n0.899345 0.848534 0.104385 H\n0.100655 0.348534 0.895615 H\n0.899345 0.348534 0.395615 H\n0.100655 0.848534 0.604385 H\n0.321981 0.724498 0.175506 H\n0.678019 0.224498 0.824494 H\n0.321981 0.224498 0.324494 H\n0.678019 0.724498 0.675506 H\n0.499170 0.652135 0.192855 H\n0.500830 0.152135 0.807145 H\n0.499170 0.152135 0.307145 H\n0.500830 0.652135 0.692855 H\n0.876170 0.745197 0.743822 H\n0.123830 0.245197 0.256178 H\n0.876170 0.245197 0.756178 H\n0.123830 0.745197 0.243822 H\n0.892623 0.666721 0.818731 H\n0.107377 0.166721 0.181269 H\n0.892623 0.166721 0.681269 H\n0.107377 0.666721 0.318731 H\n0.943603 0.572322 0.750789 H\n0.056397 0.072322 0.249211 H\n0.943603 0.072322 0.749211 H\n0.056397 0.572322 0.250789 H\n0.124735 0.605205 0.106072 H\n0.875265 0.105205 0.893928 H\n0.124735 0.105205 0.393928 H\n0.875265 0.605205 0.606072 H\n0.145929 0.434390 0.076147 H\n0.854071 0.934390 0.923853 H\n0.145929 0.934390 0.423853 H\n0.854071 0.434390 0.576147 H\n0.105771 0.459123 0.157058 H\n0.894229 0.959123 0.842942 H\n0.105771 0.959123 0.342942 H\n0.894229 0.459123 0.657058 H\n0.402511 0.453529 0.897103 C\n0.597489 0.953529 0.102897 C\n0.402511 0.953529 0.602897 C\n0.597489 0.453529 0.397103 C\n0.380652 0.631725 0.190408 C\n0.619348 0.131725 0.809592 C\n0.380652 0.131725 0.309592 C\n0.619348 0.631725 0.690408 C\n0.191050 0.660747 0.913292 C\n0.808950 0.160747 0.086708 C\n0.191050 0.160747 0.586708 C\n0.808950 0.660747 0.413292 C\n0.828212 0.763616 0.090004 C\n0.171788 0.263616 0.909996 C\n0.828212 0.263616 0.409996 C\n0.171788 0.763616 0.590004 C\n0.867044 0.648464 0.769554 C\n0.132956 0.148464 0.230446 C\n0.867044 0.148464 0.730446 C\n0.132956 0.648464 0.269554 C\n0.163527 0.501236 0.116506 C\n0.836473 0.001236 0.883494 C\n0.163527 0.001236 0.383494 C\n0.836473 0.501236 0.616506 C\n0.386424 0.631185 0.921965 S\n0.613576 0.131185 0.078035 S\n0.386424 0.131185 0.578035 S\n0.613576 0.631185 0.421965 S\n0.670728 0.829790 0.047567 S\n0.329272 0.329790 0.952433 S\n0.670728 0.329790 0.452433 S\n0.329272 0.829790 0.547567 S\n0.360696 0.504439 0.128466 S\n0.639304 0.004439 0.871534 S\n0.360696 0.004439 0.371534 S\n0.639304 0.504439 0.628466 S\n0.679172 0.585381 0.768130 S\n0.320828 0.085381 0.231870 S\n0.679172 0.085381 0.731870 S\n0.320828 0.585381 0.268130 S\n0.782982 0.463983 0.958450 Cl\n0.217018 0.963983 0.041550 Cl\n0.782982 0.963983 0.541550 Cl\n0.217018 0.463983 0.458450 Cl\n0.257863 0.947096 0.780625 Cl\n0.742137 0.447096 0.219375 Cl\n0.257863 0.447096 0.719375 Cl\n0.742137 0.947096 0.280625 Cl\n0.253426 0.075433 0.745767 O\n0.746574 0.575433 0.254233 O\n0.253426 0.575433 0.754233 O\n0.746574 0.075433 0.245767 O\n0.288716 0.973999 0.846416 O\n0.711284 0.473999 0.153584 O\n0.288716 0.473999 0.653584 O\n0.711284 0.973999 0.346416 O\n0.379169 0.861978 0.754959 O\n0.620831 0.361978 0.245041 O\n0.379169 0.361978 0.745041 O\n0.620831 0.861978 0.254959 O\n0.920948 0.456965 0.992650 O\n0.079052 0.956965 0.007350 O\n0.920948 0.956965 0.507350 O\n0.079052 0.456965 0.492650 O\n0.118822 0.874359 0.774374 O\n0.881178 0.374359 0.225626 O\n0.118822 0.374359 0.725626 O\n0.881178 0.874359 0.274374 O\n0.659257 0.436522 0.001219 O\n0.340743 0.936522 0.998781 O\n0.659257 0.936522 0.498781 O\n0.340743 0.436522 0.501219 O\n0.764636 0.601059 0.931239 O\n0.235364 0.101059 0.068761 O\n0.764636 0.101059 0.568761 O\n0.235364 0.601059 0.431239 O\n0.781028 0.360679 0.908787 O\n0.218972 0.860679 0.091213 O\n0.781028 0.860679 0.591213 O\n0.218972 0.360679 0.408787 O\n","nsites":152,"nelements":6,"elements":["Ag","H","C","S","Cl","O"],"chemical_system":"Ag-C-Cl-H-O-S","density":2.203294128311858,"density_atomic":0.07989442508229298,"volume":1902.5107176556653,"volume_molar":7.537623249428312,"formula_full":"Ag8 H64 C24 S16 Cl8 O32","formula_reduced":"AgH8C3S2ClO4","formula_anonymous":"ABC2D3E4F8","energy":-752.88209389,"energy_per_atom":-4.953171670328947,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-717.93809389,"band_gap":3.464,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0060309,"is_theoretical":false,"updated_at":"2021-11-28T01:37:32.134000Z","spacegroup":29},{"id":"mp-1046246","created_at":"2022-09-04T14:46:34.667649Z","structure_string":"Ca4 Ta4 Fe2 O16\n1.0\n5.443053 -0.024152 -0.104227\n-0.009676 6.191329 -1.901159\n-0.153660 -0.297094 10.056269\nCa Ta Fe O\n4 4 2 16\ndirect\n0.755513 0.457794 0.581328 Ca\n0.743580 0.875747 0.418349 Ca\n0.243725 0.540253 0.417861 Ca\n0.255487 0.122189 0.580541 Ca\n0.743331 0.257521 0.225973 Ta\n0.755841 0.031515 0.773200 Ta\n0.255881 0.740547 0.773341 Ta\n0.243404 0.966264 0.225750 Ta\n0.249893 0.353906 0.999462 Fe\n0.749918 0.643039 0.999723 Fe\n0.074477 0.188683 0.141731 O\n0.424689 0.046954 0.857549 O\n0.924667 0.809136 0.857397 O\n0.574486 0.951236 0.141549 O\n0.575077 0.404215 0.116430 O\n0.924476 0.287298 0.883051 O\n0.424443 0.594485 0.883091 O\n0.075138 0.710330 0.115996 O\n0.483626 0.245350 0.364755 O\n0.015518 0.881061 0.634472 O\n0.983639 0.116875 0.364571 O\n0.515591 0.752638 0.634529 O\n0.337966 0.842747 0.370847 O\n0.161323 0.471968 0.628119 O\n0.661069 0.155208 0.628201 O\n0.837941 0.526099 0.371150 O\n","nsites":26,"nelements":4,"elements":["Ca","Ta","Fe","O"],"chemical_system":"Ca-Fe-O-Ta","density":6.191754681678843,"density_atomic":0.07744771754944453,"volume":335.7103452842359,"volume_molar":7.77574982265335,"formula_full":"Ca4 Ta4 Fe2 O16","formula_reduced":"Ca2Ta2FeO8","formula_anonymous":"AB2C2D8","energy":-232.33344951,"energy_per_atom":-8.93590190423077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.82944951,"band_gap":3.2757000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.951000Z","spacegroup":15},{"id":"mp-754396","created_at":"2022-09-04T14:46:34.671629Z","structure_string":"Li10 Mn8 O16\n1.0\n2.905095 -5.622000 0.000000\n2.905095 5.622000 0.000000\n0.000000 0.000000 10.086753\nLi Mn O\n10 8 16\ndirect\n0.875223 0.687074 0.060971 Li\n0.158394 0.841606 0.273500 Li\n0.292775 0.707225 0.059197 Li\n0.312926 0.124777 0.060971 Li\n0.687074 0.875223 0.560971 Li\n0.841606 0.158394 0.773500 Li\n0.124777 0.312926 0.560971 Li\n0.707225 0.292775 0.559197 Li\n0.472752 0.527248 0.981476 Li\n0.527248 0.472752 0.481476 Li\n0.180442 0.819558 0.527058 Mn\n0.819558 0.180442 0.027058 Mn\n0.322519 0.677481 0.787022 Mn\n0.831359 0.670917 0.784598 Mn\n0.329083 0.168641 0.784598 Mn\n0.670917 0.831359 0.284598 Mn\n0.168641 0.329083 0.284598 Mn\n0.677481 0.322519 0.287022 Mn\n0.370413 0.629587 0.407376 O\n0.019788 0.500283 0.666496 O\n0.849812 0.623718 0.405217 O\n0.136734 0.863266 0.903571 O\n0.499717 0.980212 0.666496 O\n0.014163 0.985837 0.671883 O\n0.623718 0.849812 0.905217 O\n0.376282 0.150188 0.405217 O\n0.985837 0.014163 0.171883 O\n0.500283 0.019788 0.166496 O\n0.863266 0.136734 0.403571 O\n0.150188 0.376282 0.905217 O\n0.980212 0.499717 0.166496 O\n0.629587 0.370413 0.907376 O\n0.482069 0.517931 0.171095 O\n0.517931 0.482069 0.671095 O\n","nsites":34,"nelements":3,"elements":["Li","Mn","O"],"chemical_system":"Li-Mn-O","density":3.854995709527155,"density_atomic":0.10319207729857832,"volume":329.4826588442795,"volume_molar":5.835855733939148,"formula_full":"Li10 Mn8 O16","formula_reduced":"Li5Mn4O8","formula_anonymous":"A4B5C8","energy":-241.85262486,"energy_per_atom":-7.113312495882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-217.51662486,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":33.999539,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.097000Z","spacegroup":36},{"id":"mp-1106327","created_at":"2022-09-04T14:46:34.682599Z","structure_string":"Co4 Ni1 Sb12\n1.0\n-4.545646 4.545646 4.545646\n4.545646 -4.545646 4.545646\n4.545646 4.545646 -4.545646\nCo Ni Sb\n4 1 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.158132 0.834672 0.676540 Sb\n0.841868 0.165328 0.323460 Sb\n0.841868 0.518408 0.676540 Sb\n0.158132 0.481592 0.323460 Sb\n0.834672 0.676540 0.158132 Sb\n0.165328 0.323460 0.841868 Sb\n0.518408 0.676540 0.841868 Sb\n0.481592 0.323460 0.158132 Sb\n0.676540 0.158132 0.834672 Sb\n0.323460 0.841868 0.165328 Sb\n0.676540 0.841868 0.518408 Sb\n0.323460 0.158132 0.481592 Sb\n","nsites":17,"nelements":3,"elements":["Co","Ni","Sb"],"chemical_system":"Co-Ni-Sb","density":7.759156837868831,"density_atomic":0.0452482821862354,"volume":375.7048705192929,"volume_molar":13.309103614616214,"formula_full":"Co4 Ni1 Sb12","formula_reduced":"Co4NiSb12","formula_anonymous":"AB4C12","energy":-86.67569339,"energy_per_atom":-5.098570199411765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.37169339,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4053947,"is_theoretical":true,"updated_at":"2021-11-28T01:37:38.796000Z","spacegroup":204},{"id":"mp-775306","created_at":"2022-09-04T14:46:34.699992Z","structure_string":"Li8 Ti12 Fe4 O32\n1.0\n-8.513972 0.000000 0.000000\n-0.008845 8.514645 0.000000\n-0.028905 0.031493 -8.517049\nLi Ti Fe O\n8 12 4 32\ndirect\n0.999222 0.999937 0.000237 Li\n0.249833 0.250788 0.750219 Li\n0.750941 0.748825 0.751295 Li\n0.499020 0.000493 0.500521 Li\n0.001802 0.501780 0.500967 Li\n0.747677 0.247837 0.248659 Li\n0.249873 0.751066 0.249647 Li\n0.501563 0.499439 0.998486 Li\n0.627232 0.118641 0.871258 Ti\n0.872638 0.377093 0.876023 Ti\n0.130511 0.623647 0.878173 Ti\n0.629139 0.377052 0.624314 Ti\n0.375440 0.629540 0.620967 Ti\n0.118641 0.875893 0.628183 Ti\n0.376348 0.370679 0.381287 Ti\n0.122138 0.127870 0.374643 Ti\n0.878499 0.874622 0.369035 Ti\n0.374789 0.132756 0.120900 Ti\n0.619113 0.873497 0.129270 Ti\n0.874075 0.621938 0.126143 Ti\n0.374241 0.875688 0.874907 Fe\n0.874965 0.124288 0.625348 Fe\n0.624439 0.625402 0.375004 Fe\n0.125938 0.375096 0.124831 Fe\n0.391808 0.128250 0.897975 O\n0.629506 0.897232 0.892617 O\n0.886780 0.610953 0.888641 O\n0.858395 0.147943 0.875068 O\n0.102033 0.391637 0.875973 O\n0.639147 0.363353 0.861250 O\n0.352529 0.620797 0.857330 O\n0.121120 0.857880 0.851673 O\n0.620774 0.143504 0.647674 O\n0.854347 0.375582 0.641380 O\n0.138270 0.638251 0.637867 O\n0.602138 0.606516 0.628979 O\n0.359262 0.852483 0.626520 O\n0.387006 0.386512 0.610872 O\n0.129274 0.101508 0.606117 O\n0.891269 0.874777 0.602136 O\n0.607943 0.373933 0.396677 O\n0.375130 0.602666 0.391975 O\n0.111194 0.887161 0.387064 O\n0.141907 0.353722 0.375167 O\n0.896298 0.107966 0.373784 O\n0.362847 0.138993 0.363000 O\n0.647319 0.875734 0.358029 O\n0.875050 0.641846 0.353618 O\n0.376213 0.358936 0.147760 O\n0.148558 0.120726 0.143951 O\n0.863706 0.862481 0.139284 O\n0.397169 0.890519 0.123349 O\n0.643588 0.647694 0.121107 O\n0.611289 0.111579 0.111916 O\n0.873475 0.395878 0.108570 O\n0.106730 0.629266 0.102361 O\n","nsites":56,"nelements":4,"elements":["Li","Ti","Fe","O"],"chemical_system":"Fe-Li-O-Ti","density":3.671867390928872,"density_atomic":0.09069850277688982,"volume":617.4302583335359,"volume_molar":6.639735580656637,"formula_full":"Li8 Ti12 Fe4 O32","formula_reduced":"Li2Ti3FeO8","formula_anonymous":"AB2C3D8","energy":-470.2580010499999,"energy_per_atom":-8.397464304464284,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-439.25000105,"band_gap":1.7926000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9994162,"is_theoretical":true,"updated_at":"2021-11-28T01:37:39.114000Z","spacegroup":155},{"id":"mp-1211763","created_at":"2022-09-04T14:46:34.979084Z","structure_string":"K4 Gd4 Ti4 O16\n1.0\n5.410752 0.000000 0.000000\n0.000000 5.525348 0.000000\n0.000000 0.000000 13.171426\nK Gd Ti O\n4 4 4 16\ndirect\n0.250000 0.478699 0.595555 K\n0.750000 0.521301 0.404445 K\n0.250000 0.978699 0.404445 K\n0.750000 0.021301 0.595555 K\n0.250000 0.974222 0.101173 Gd\n0.750000 0.025778 0.898827 Gd\n0.250000 0.474222 0.898827 Gd\n0.750000 0.525778 0.101173 Gd\n0.250000 0.492060 0.246243 Ti\n0.750000 0.507940 0.753757 Ti\n0.250000 0.992060 0.753757 Ti\n0.750000 0.007940 0.246243 Ti\n0.000000 0.750000 0.798163 O\n0.000000 0.250000 0.201837 O\n0.500000 0.250000 0.201837 O\n0.500000 0.750000 0.798163 O\n0.250000 0.565375 0.062527 O\n0.750000 0.434625 0.937473 O\n0.250000 0.065375 0.937473 O\n0.750000 0.934625 0.062527 O\n0.000000 0.750000 0.228045 O\n0.000000 0.250000 0.771955 O\n0.500000 0.250000 0.771955 O\n0.500000 0.750000 0.228045 O\n0.250000 0.963875 0.620016 O\n0.750000 0.036125 0.379984 O\n0.250000 0.463875 0.379984 O\n0.750000 0.536125 0.620016 O\n","nsites":28,"nelements":4,"elements":["K","Gd","Ti","O"],"chemical_system":"Gd-K-O-Ti","density":5.198880554669147,"density_atomic":0.0711062819039203,"volume":393.776741664456,"volume_molar":8.469210593991109,"formula_full":"K4 Gd4 Ti4 O16","formula_reduced":"KGdTiO4","formula_anonymous":"ABCD4","energy":-265.77498129,"energy_per_atom":-9.491963617500002,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.78298129,"band_gap":2.1484000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":27.9982224,"is_theoretical":true,"updated_at":"2021-11-28T01:37:37.137000Z","spacegroup":57},{"id":"mp-1021380","created_at":"2022-09-04T14:46:35.041623Z","structure_string":"Mg12 Cd2 Sn2\n1.0\n5.079155 0.000000 0.000000\n0.000000 6.598577 0.000000\n0.000000 0.000000 10.893112\nMg Cd Sn\n12 2 2\ndirect\n0.500000 0.250207 0.083727 Mg\n0.500000 0.749793 0.083727 Mg\n0.000000 0.254550 0.917572 Mg\n0.000000 0.745450 0.917572 Mg\n0.000000 0.500000 0.164151 Mg\n0.000000 0.500000 0.666991 Mg\n0.500000 0.750207 0.583727 Mg\n0.500000 0.249793 0.583727 Mg\n0.000000 0.754550 0.417572 Mg\n0.000000 0.245450 0.417572 Mg\n0.000000 0.000000 0.664151 Mg\n0.000000 0.000000 0.166991 Mg\n0.500000 0.500000 0.833274 Cd\n0.500000 0.000000 0.333274 Cd\n0.500000 0.500000 0.332990 Sn\n0.500000 0.000000 0.832990 Sn\n","nsites":16,"nelements":3,"elements":["Mg","Cd","Sn"],"chemical_system":"Cd-Mg-Sn","density":3.429021977888458,"density_atomic":0.04382543731596759,"volume":365.0847767848851,"volume_molar":13.741199469573491,"formula_full":"Mg12 Cd2 Sn2","formula_reduced":"Mg6CdSn","formula_anonymous":"ABC6","energy":-29.91629912,"energy_per_atom":-1.869768695,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.91629912,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041627,"is_theoretical":true,"updated_at":"2021-11-28T01:37:37.086000Z","spacegroup":38}]}