{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-density&page=10245","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-density&page=10243","results":[{"id":"mp-780739","created_at":"2022-09-04T14:39:14.165466Z","structure_string":"Ca8 Fe4 P8 H32 O48\n1.0\n0.792481 5.755378 5.739291\n-3.763411 -7.291442 5.763515\n10.686229 -6.483723 -0.044290\nCa Fe P H O\n8 4 8 32 48\ndirect\n0.543670 0.163589 0.169914 Ca\n0.043615 0.663552 0.169944 Ca\n0.793636 0.913561 0.669893 Ca\n0.293653 0.413525 0.669828 Ca\n0.706318 0.586447 0.330112 Ca\n0.206309 0.086420 0.330085 Ca\n0.956387 0.336429 0.830107 Ca\n0.456387 0.836494 0.830158 Ca\n0.499936 0.500095 0.999715 Fe\n0.250085 0.749923 0.500154 Fe\n0.999965 0.999891 0.999790 Fe\n0.750105 0.249998 0.500184 Fe\n0.852966 0.919492 0.216290 P\n0.353049 0.419553 0.216248 P\n0.103028 0.669502 0.716331 P\n0.603034 0.169469 0.716309 P\n0.396873 0.830470 0.283760 P\n0.896984 0.330527 0.283709 P\n0.647063 0.580478 0.783657 P\n0.146986 0.080531 0.783706 P\n0.691493 0.987076 0.026694 H\n0.191481 0.487034 0.026719 H\n0.941532 0.737045 0.526662 H\n0.441490 0.237073 0.526673 H\n0.558467 0.762982 0.473299 H\n0.058505 0.262908 0.473319 H\n0.808516 0.512950 0.973301 H\n0.308563 0.012940 0.973341 H\n0.306614 0.928514 0.089211 H\n0.806465 0.428514 0.089170 H\n0.556645 0.678527 0.589176 H\n0.056521 0.178512 0.589201 H\n0.943557 0.821444 0.410797 H\n0.443429 0.321489 0.410801 H\n0.193360 0.571511 0.910839 H\n0.693485 0.071471 0.910816 H\n0.437645 0.742762 0.072230 H\n0.937679 0.242749 0.072197 H\n0.687693 0.492777 0.572207 H\n0.187627 0.992746 0.572200 H\n0.812304 0.007234 0.427784 H\n0.312349 0.507206 0.427787 H\n0.062309 0.757197 0.927800 H\n0.562344 0.257288 0.927787 H\n0.631312 0.742423 0.082519 H\n0.131363 0.242444 0.082472 H\n0.881369 0.492454 0.582466 H\n0.381295 0.992450 0.582454 H\n0.618625 0.007563 0.417513 H\n0.118698 0.507567 0.417554 H\n0.868628 0.757518 0.917521 H\n0.368676 0.257617 0.917505 H\n0.290388 0.019503 0.049895 O\n0.790251 0.519504 0.049832 O\n0.540415 0.769532 0.549920 O\n0.040316 0.269499 0.549893 O\n0.959748 0.730452 0.450121 O\n0.459658 0.230500 0.450115 O\n0.209598 0.480519 0.950112 O\n0.709688 0.980484 0.950120 O\n0.515068 0.722989 0.026855 O\n0.015119 0.222923 0.026849 O\n0.765125 0.472944 0.526857 O\n0.265056 0.972912 0.526860 O\n0.734870 0.027086 0.473136 O\n0.234960 0.527004 0.473187 O\n0.984870 0.777039 0.973131 O\n0.484912 0.277124 0.973120 O\n0.694262 0.987939 0.155005 O\n0.194185 0.487854 0.155049 O\n0.944329 0.737920 0.655025 O\n0.444337 0.237897 0.655055 O\n0.555660 0.762107 0.344975 O\n0.055699 0.262095 0.344986 O\n0.805818 0.512118 0.844954 O\n0.305688 0.012107 0.844945 O\n0.007945 0.969717 0.165942 O\n0.507915 0.469943 0.165823 O\n0.258141 0.719768 0.666097 O\n0.757974 0.219735 0.665948 O\n0.241964 0.780178 0.334195 O\n0.741992 0.280276 0.334053 O\n0.491999 0.530122 0.833914 O\n0.992052 0.030267 0.834065 O\n0.326773 0.792984 0.158058 O\n0.826797 0.293016 0.158000 O\n0.576895 0.542961 0.657971 O\n0.076793 0.043006 0.658047 O\n0.923160 0.957001 0.341996 O\n0.423123 0.457018 0.341961 O\n0.173196 0.707037 0.842022 O\n0.673199 0.206985 0.841979 O\n0.439196 0.986788 0.299174 O\n0.939255 0.486874 0.299169 O\n0.689228 0.736804 0.799145 O\n0.189233 0.236843 0.799162 O\n0.810689 0.763137 0.200844 O\n0.310813 0.263226 0.200836 O\n0.060771 0.513178 0.700847 O\n0.560784 0.013155 0.700847 O\n","nsites":100,"nelements":5,"elements":["Ca","Fe","P","H","O"],"chemical_system":"Ca-Fe-H-O-P","density":2.723619104222583,"density_atomic":0.10302649499864937,"volume":970.6241098594197,"volume_molar":5.84523501462313,"formula_full":"Ca8 Fe4 P8 H32 O48","formula_reduced":"Ca2FeP2(H2O3)4","formula_anonymous":"AB2C2D8E12","energy":-656.0343645,"energy_per_atom":-6.560343645000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-614.0343645,"band_gap":4.325100000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.07e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:39.027000Z","spacegroup":2},{"id":"mp-756658","created_at":"2022-09-04T14:39:35.935124Z","structure_string":"Li12 V4 P4 C4 O28\n1.0\n0.265246 4.901264 6.523540\n-0.264755 -4.901363 6.523594\n8.634836 -0.231226 0.000326\nLi V P C O\n12 4 4 4 28\ndirect\n0.506481 0.781468 0.117316 Li\n0.006412 0.281513 0.117274 Li\n0.531309 0.256369 0.882682 Li\n0.031408 0.756442 0.882667 Li\n0.329187 0.118807 0.303294 Li\n0.829194 0.618782 0.303273 Li\n0.868754 0.079239 0.696763 Li\n0.368769 0.579225 0.696730 Li\n0.751268 0.979079 0.367431 Li\n0.251141 0.479197 0.367419 Li\n0.229112 0.001153 0.632601 Li\n0.729151 0.501163 0.632614 Li\n0.108514 0.871214 0.245559 V\n0.121168 0.358176 0.754139 V\n0.608128 0.370941 0.245713 V\n0.621029 0.858184 0.754398 V\n0.472013 0.760478 0.419382 P\n0.971980 0.260525 0.419333 P\n0.510524 0.221964 0.580661 P\n0.010512 0.722050 0.580615 P\n0.777759 0.012454 0.037740 C\n0.277749 0.512447 0.037702 C\n0.262429 0.027803 0.962269 C\n0.762387 0.527716 0.962298 C\n0.917909 0.892948 0.060079 O\n0.417797 0.392817 0.060087 O\n0.142923 0.167869 0.939872 O\n0.642923 0.667850 0.939948 O\n0.288756 0.973049 0.105557 O\n0.788550 0.472894 0.105553 O\n0.722863 0.038676 0.894495 O\n0.222907 0.538638 0.894442 O\n0.690599 0.102826 0.148917 O\n0.190661 0.602945 0.148839 O\n0.352784 0.940505 0.851097 O\n0.852788 0.440517 0.851128 O\n0.444712 0.603094 0.334120 O\n0.944747 0.103115 0.334061 O\n0.353213 0.194585 0.666020 O\n0.853140 0.694711 0.665917 O\n0.613806 0.811874 0.326300 O\n0.113785 0.311955 0.326279 O\n0.561856 0.363818 0.673691 O\n0.061861 0.863867 0.673697 O\n0.468476 0.262827 0.407739 O\n0.968678 0.762932 0.407642 O\n0.512882 0.718607 0.592338 O\n0.012876 0.218581 0.592285 O\n0.302693 0.908417 0.414464 O\n0.802581 0.408377 0.414453 O\n0.658425 0.052628 0.585584 O\n0.158424 0.552680 0.585524 O\n","nsites":52,"nelements":5,"elements":["Li","V","P","C","O"],"chemical_system":"C-Li-O-P-V","density":2.7235561026987036,"density_atomic":0.09403582028959799,"volume":552.9807666893092,"volume_molar":6.404092335722575,"formula_full":"Li12 V4 P4 C4 O28","formula_reduced":"Li3VPCO7","formula_anonymous":"ABCD3E7","energy":-382.13374877,"energy_per_atom":-7.348725937884615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-356.09774877,"band_gap":2.8403,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.01e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.500000Z","spacegroup":4},{"id":"mp-1023275","created_at":"2022-09-04T14:46:55.550627Z","structure_string":"Mg12 Al2 Cd2\n1.0\n5.073131 0.000000 0.000000\n0.000000 6.267648 0.000000\n0.000000 0.000000 10.938232\nMg Al Cd\n12 2 2\ndirect\n0.000000 0.250320 0.083790 Mg\n0.000000 0.749680 0.083790 Mg\n0.000000 0.000000 0.333029 Mg\n0.500000 0.747362 0.415105 Mg\n0.500000 0.252638 0.415105 Mg\n0.500000 0.000000 0.166941 Mg\n0.000000 0.750320 0.583790 Mg\n0.000000 0.249680 0.583790 Mg\n0.000000 0.500000 0.833029 Mg\n0.500000 0.247362 0.915105 Mg\n0.500000 0.752638 0.915105 Mg\n0.500000 0.500000 0.666941 Mg\n0.000000 0.500000 0.336039 Al\n0.000000 0.000000 0.836039 Al\n0.500000 0.500000 0.166202 Cd\n0.500000 0.000000 0.666202 Cd\n","nsites":16,"nelements":3,"elements":["Mg","Al","Cd"],"chemical_system":"Al-Cd-Mg","density":2.7235485958611094,"density_atomic":0.046003637993407835,"volume":347.79858067513584,"volume_molar":13.090575055961773,"formula_full":"Mg12 Al2 Cd2","formula_reduced":"Mg6AlCd","formula_anonymous":"ABC6","energy":-28.56600933,"energy_per_atom":-1.785375583125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.56600933,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017534,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.490000Z","spacegroup":38},{"id":"mp-1192382","created_at":"2022-09-04T14:44:58.014576Z","structure_string":"V4 Cu2 O16\n1.0\n5.653586 0.000000 0.000000\n0.000000 5.756756 0.000000\n0.000000 0.351902 10.993656\nV Cu O\n4 2 16\ndirect\n0.449558 0.765510 0.159931 V\n0.449558 0.234490 0.340069 V\n0.550442 0.234490 0.840069 V\n0.550442 0.765510 0.659931 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.557590 0.000000 0.250000 O\n0.442410 0.000000 0.750000 O\n0.153022 0.828181 0.121312 O\n0.153022 0.171819 0.378688 O\n0.846978 0.171819 0.878688 O\n0.846978 0.828181 0.621312 O\n0.453672 0.500000 0.250000 O\n0.546328 0.500000 0.750000 O\n0.620012 0.751466 0.040398 O\n0.620012 0.248534 0.459602 O\n0.379988 0.248534 0.959602 O\n0.379988 0.751466 0.540398 O\n0.061867 0.770857 0.904083 O\n0.061867 0.229143 0.595917 O\n0.938133 0.229143 0.095917 O\n0.938133 0.770857 0.404083 O\n","nsites":22,"nelements":3,"elements":["V","Cu","O"],"chemical_system":"Cu-O-V","density":2.7235230408815956,"density_atomic":0.06148634990929927,"volume":357.8029925740102,"volume_molar":9.794272661954201,"formula_full":"V4 Cu2 O16","formula_reduced":"V2CuO8","formula_anonymous":"AB2C8","energy":-154.26177306,"energy_per_atom":-7.011898775454545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.46977306,"band_gap":0.4042999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0001785,"is_theoretical":false,"updated_at":"2021-11-28T01:36:50.073000Z","spacegroup":13},{"id":"mp-863428","created_at":"2022-09-04T14:47:46.472416Z","structure_string":"Li12 Fe6 Si12 O36\n1.0\n0.000000 10.698947 11.990945\n3.163784 0.000000 11.990945\n3.163784 10.698947 0.000000\nLi Fe Si O\n12 6 12 36\ndirect\n0.988492 0.988492 0.511508 Li\n0.650529 0.650529 0.849471 Li\n0.087308 0.454348 0.543393 Li\n0.795080 0.070492 0.924464 Li\n0.325536 0.040036 0.454920 Li\n0.706607 0.335050 0.162692 Li\n0.738492 0.738492 0.261508 Li\n0.400529 0.400529 0.599471 Li\n0.335050 0.706607 0.795652 Li\n0.040036 0.325536 0.179508 Li\n0.070492 0.795080 0.209964 Li\n0.454348 0.087308 0.914950 Li\n0.868720 0.868720 0.631280 Fe\n0.921730 0.225418 0.744910 Fe\n0.505090 0.142058 0.328270 Fe\n0.618720 0.618720 0.381280 Fe\n0.142058 0.505090 0.024582 Fe\n0.225418 0.921730 0.107942 Fe\n0.163750 0.163750 0.336250 Si\n0.486046 0.486046 0.013954 Si\n0.562198 0.955000 0.053598 Si\n0.285795 0.579718 0.430968 Si\n0.819032 0.546481 0.964205 Si\n0.196402 0.820797 0.687802 Si\n0.913750 0.913750 0.086250 Si\n0.236046 0.236046 0.763954 Si\n0.820797 0.196402 0.295000 Si\n0.546481 0.819032 0.670282 Si\n0.579718 0.285795 0.703519 Si\n0.955000 0.562198 0.429203 Si\n0.427357 0.983417 0.086162 O\n0.748047 0.291877 0.776503 O\n0.604947 0.019351 0.923806 O\n0.026187 0.829781 0.606985 O\n0.467109 0.422105 0.159927 O\n0.179202 0.083048 0.451616 O\n0.805448 0.678511 0.890883 O\n0.762819 0.500532 0.925937 O\n0.398499 0.123567 0.304543 O\n0.945457 0.076609 0.851501 O\n0.324063 0.439287 0.487181 O\n0.359117 0.624842 0.444552 O\n0.798384 0.963866 0.070798 O\n0.090073 0.299140 0.782891 O\n0.643015 0.712953 0.223813 O\n0.326194 0.798104 0.645053 O\n0.473497 0.066426 0.501953 O\n0.163838 0.746937 0.822643 O\n0.746937 0.163838 0.266583 O\n0.066426 0.473497 0.958123 O\n0.798104 0.326194 0.230649 O\n0.712953 0.643015 0.420219 O\n0.299140 0.090073 0.827895 O\n0.963866 0.798384 0.166952 O\n0.624842 0.359117 0.571489 O\n0.439287 0.324063 0.749468 O\n0.076609 0.945457 0.126433 O\n0.123567 0.398499 0.173391 O\n0.500532 0.762819 0.810713 O\n0.678511 0.805448 0.625158 O\n0.083048 0.179202 0.286134 O\n0.422105 0.467109 0.950860 O\n0.829781 0.026187 0.537047 O\n0.019351 0.604947 0.451896 O\n0.291877 0.748047 0.183574 O\n0.983417 0.427357 0.503063 O\n","nsites":66,"nelements":4,"elements":["Li","Fe","Si","O"],"chemical_system":"Fe-Li-O-Si","density":2.7234250117420675,"density_atomic":0.08130414130889056,"volume":811.7667678114071,"volume_molar":7.406929909167471,"formula_full":"Li12 Fe6 Si12 O36","formula_reduced":"Li2Fe(SiO3)2","formula_anonymous":"AB2C2D6","energy":-495.01384449,"energy_per_atom":-7.500209765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-456.74584449,"band_gap":2.9174,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.0002142,"is_theoretical":true,"updated_at":"2021-11-28T01:38:22.880000Z","spacegroup":43},{"id":"mp-704959","created_at":"2022-09-04T14:46:30.931754Z","structure_string":"Cr4 P8 O28\n1.0\n8.207381 0.000000 0.000000\n0.000000 5.116669 0.000000\n0.000000 3.877729 13.121918\nCr P O\n4 8 28\ndirect\n0.651733 0.142644 0.632884 Cr\n0.348267 0.857356 0.367116 Cr\n0.848267 0.142644 0.132884 Cr\n0.151733 0.857356 0.867116 Cr\n0.044703 0.048302 0.686421 P\n0.455297 0.048302 0.186421 P\n0.544703 0.951698 0.813579 P\n0.955297 0.951698 0.313579 P\n0.699182 0.765392 0.479395 P\n0.800818 0.765392 0.979395 P\n0.300818 0.234608 0.520605 P\n0.199182 0.234608 0.020605 P\n0.828873 0.027814 0.009604 O\n0.871909 0.800202 0.418832 O\n0.371909 0.199798 0.081168 O\n0.369361 0.992020 0.840434 O\n0.128091 0.199798 0.581168 O\n0.631846 0.226972 0.762387 O\n0.229822 0.485558 0.932523 O\n0.130639 0.992020 0.340434 O\n0.171127 0.972186 0.990396 O\n0.567878 0.730665 0.404234 O\n0.935494 0.805581 0.229761 O\n0.868154 0.226972 0.262387 O\n0.368154 0.773028 0.237613 O\n0.435494 0.194419 0.270239 O\n0.270178 0.485558 0.432523 O\n0.628091 0.800202 0.918832 O\n0.770178 0.514442 0.067477 O\n0.932122 0.730665 0.904234 O\n0.067878 0.269335 0.095766 O\n0.671127 0.027814 0.509604 O\n0.564506 0.805581 0.729761 O\n0.729822 0.514442 0.567477 O\n0.064506 0.194419 0.770239 O\n0.630639 0.007980 0.159566 O\n0.328873 0.972186 0.490396 O\n0.432122 0.269335 0.595766 O\n0.131846 0.773028 0.737613 O\n0.869361 0.007980 0.659566 O\n","nsites":40,"nelements":3,"elements":["Cr","P","O"],"chemical_system":"Cr-O-P","density":2.7234027324543275,"density_atomic":0.07258899007672215,"volume":551.0477547314329,"volume_molar":8.296217861186612,"formula_full":"Cr4 P8 O28","formula_reduced":"CrP2O7","formula_anonymous":"AB2C7","energy":-316.45696623000003,"energy_per_atom":-7.911424155750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-289.22496623,"band_gap":0.4475,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9999994,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.589000Z","spacegroup":14},{"id":"mp-1080291","created_at":"2022-09-04T14:48:18.614245Z","structure_string":"Ce4 Se8\n1.0\n6.357111 -7.204757 0.000000\n6.357111 7.204757 0.000000\n0.000000 0.000000 7.935399\nCe Se\n4 8\ndirect\n0.044675 0.349277 0.144167 Ce\n0.349277 0.044675 0.855833 Ce\n0.955325 0.650723 0.644167 Ce\n0.650723 0.955325 0.355833 Ce\n0.106256 0.524113 0.411973 Se\n0.524113 0.106256 0.588027 Se\n0.893744 0.475887 0.911973 Se\n0.475887 0.893744 0.088027 Se\n0.894693 0.105307 0.250000 Se\n0.105307 0.894693 0.750000 Se\n0.713131 0.713131 0.500000 Se\n0.286869 0.286869 0.000000 Se\n","nsites":12,"nelements":2,"elements":["Ce","Se"],"chemical_system":"Ce-Se","density":2.72332779424708,"density_atomic":0.01650833790372017,"volume":726.9054019845202,"volume_molar":36.47938874962637,"formula_full":"Ce4 Se8","formula_reduced":"CeSe2","formula_anonymous":"AB2","energy":-68.60912834999999,"energy_per_atom":-5.7174273625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.83312835,"band_gap":0.9638,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009202,"is_theoretical":true,"updated_at":"2021-11-28T01:38:53.954000Z","spacegroup":20},{"id":"mp-1177082","created_at":"2022-09-04T14:42:50.281951Z","structure_string":"Li5 Mn1 F8\n1.0\n2.856171 -4.430829 0.000000\n2.856171 4.430829 0.000000\n0.000000 0.000000 5.821280\nLi Mn F\n5 1 8\ndirect\n0.500000 0.000000 0.235547 Li\n0.500000 0.000000 0.764453 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.764453 Li\n0.000000 0.500000 0.235547 Li\n0.500000 0.500000 0.500000 Mn\n0.726997 0.273003 0.000000 F\n0.736669 0.263331 0.500000 F\n0.273491 0.273491 0.736212 F\n0.726509 0.726509 0.736212 F\n0.273491 0.273491 0.263788 F\n0.726509 0.726509 0.263788 F\n0.263331 0.736669 0.500000 F\n0.273003 0.726997 0.000000 F\n","nsites":14,"nelements":3,"elements":["Li","Mn","F"],"chemical_system":"F-Li-Mn","density":2.7232201894468693,"density_atomic":0.09501897826284345,"volume":147.3389869681919,"volume_molar":6.33782942113041,"formula_full":"Li5 Mn1 F8","formula_reduced":"Li5MnF8","formula_anonymous":"AB5C8","energy":-76.41218242000001,"energy_per_atom":-5.458013030000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.04818242,"band_gap":1.9837,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.0004076,"is_theoretical":true,"updated_at":"2021-11-28T01:35:55.882000Z","spacegroup":65},{"id":"mp-973446","created_at":"2022-09-04T14:41:09.551321Z","structure_string":"K3 W1\n1.0\n0.000000 4.511300 4.511300\n4.511300 0.000000 4.511300\n4.511300 4.511300 0.000000\nK W\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 W\n","nsites":4,"nelements":2,"elements":["K","W"],"chemical_system":"K-W","density":2.7231719641733894,"density_atomic":0.021783360065678315,"volume":183.62640051579405,"volume_molar":27.64560077895621,"formula_full":"K3 W1","formula_reduced":"K3W","formula_anonymous":"AB3","energy":-10.28310736,"energy_per_atom":-2.57077684,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.28310736,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9485377,"is_theoretical":true,"updated_at":"2021-11-28T01:35:13.505000Z","spacegroup":225},{"id":"mp-1105278","created_at":"2022-09-04T14:39:44.729452Z","structure_string":"K4 As4 O12\n1.0\n4.781572 0.000000 0.000000\n0.000000 6.104775 0.000000\n0.000000 0.000000 13.538709\nK As O\n4 4 12\ndirect\n0.801377 0.286331 0.647950 K\n0.198623 0.786331 0.852050 K\n0.698623 0.713669 0.147950 K\n0.301377 0.213669 0.352050 K\n0.310669 0.796186 0.578526 As\n0.689331 0.296186 0.921474 As\n0.189331 0.203814 0.078526 As\n0.810669 0.703814 0.421474 As\n0.208124 0.600617 0.656822 O\n0.791876 0.100617 0.843178 O\n0.291876 0.399383 0.156822 O\n0.708124 0.899383 0.343178 O\n0.311813 0.059985 0.611123 O\n0.688187 0.559984 0.888877 O\n0.188187 0.940016 0.111123 O\n0.811813 0.440016 0.388877 O\n0.163142 0.781506 0.455728 O\n0.836858 0.281506 0.044272 O\n0.336858 0.218494 0.955728 O\n0.663142 0.718494 0.544272 O\n","nsites":20,"nelements":3,"elements":["K","As","O"],"chemical_system":"As-K-O","density":2.7230461906049,"density_atomic":0.05060720827324691,"volume":395.20061829952465,"volume_molar":11.899768759193849,"formula_full":"K4 As4 O12","formula_reduced":"KAsO3","formula_anonymous":"ABC3","energy":-120.92426617,"energy_per_atom":-6.0462133085,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.68026617,"band_gap":3.3848000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1333493,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.965000Z","spacegroup":19},{"id":"mp-1195799","created_at":"2022-09-04T14:41:36.593689Z","structure_string":"K6 Fe6 B6 O21\n1.0\n4.429897 -7.672807 0.000000\n4.429897 7.672807 0.000000\n0.000000 0.000000 8.706207\nK Fe B O\n6 6 6 21\ndirect\n0.681040 0.681040 0.000000 K\n0.000000 0.318960 0.000000 K\n0.318960 0.000000 0.000000 K\n0.647666 0.647666 0.500000 K\n0.000000 0.352334 0.500000 K\n0.352334 0.000000 0.500000 K\n0.000000 0.000000 0.287173 Fe\n0.000000 0.000000 0.712827 Fe\n0.666667 0.333333 0.192647 Fe\n0.333333 0.666667 0.807353 Fe\n0.333333 0.666667 0.234968 Fe\n0.666667 0.333333 0.765032 Fe\n0.001513 0.665597 0.258978 B\n0.664084 0.998487 0.258978 B\n0.334403 0.335916 0.258978 B\n0.335916 0.334403 0.741022 B\n0.998487 0.664084 0.741022 B\n0.665597 0.001513 0.741022 B\n0.000000 0.000000 0.500000 O\n0.333333 0.666667 0.021200 O\n0.666667 0.333333 0.978800 O\n0.564862 0.825187 0.301773 O\n0.260325 0.435138 0.301773 O\n0.174813 0.739675 0.301773 O\n0.739675 0.174813 0.698227 O\n0.435138 0.260325 0.698227 O\n0.825187 0.564862 0.698227 O\n0.899112 0.486174 0.258458 O\n0.587062 0.100888 0.258458 O\n0.513826 0.412938 0.258458 O\n0.412938 0.513826 0.741542 O\n0.100888 0.587062 0.741542 O\n0.486174 0.899112 0.741542 O\n0.230171 0.162847 0.217773 O\n0.932675 0.769829 0.217773 O\n0.837153 0.067325 0.217773 O\n0.067325 0.837153 0.782227 O\n0.769829 0.932675 0.782227 O\n0.162847 0.230171 0.782227 O\n","nsites":39,"nelements":4,"elements":["K","Fe","B","O"],"chemical_system":"B-Fe-K-O","density":2.722975018084336,"density_atomic":0.06589579772545456,"volume":591.8435066601354,"volume_molar":9.138884371793162,"formula_full":"K6 Fe6 B6 O21","formula_reduced":"K2Fe2B2O7","formula_anonymous":"A2B2C2D7","energy":-289.67869931,"energy_per_atom":-7.427658956666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-261.71569931,"band_gap":2.4615,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":29.9997483,"is_theoretical":false,"updated_at":"2021-11-28T01:35:30.272000Z","spacegroup":150},{"id":"mp-770356","created_at":"2022-09-04T14:42:16.240375Z","structure_string":"Na12 Fe4 B8 S2 O32\n1.0\n0.000000 7.075812 7.075812\n7.075812 0.000000 7.075812\n7.075812 7.075812 0.000000\nNa Fe B S O\n12 4 8 2 32\ndirect\n0.217997 0.217997 0.782003 Na\n0.782003 0.217997 0.217997 Na\n0.782003 0.217997 0.782003 Na\n0.217997 0.782003 0.217997 Na\n0.467997 0.467997 0.032003 Na\n0.032003 0.467997 0.467997 Na\n0.217997 0.782003 0.782003 Na\n0.782003 0.782003 0.217997 Na\n0.032003 0.467997 0.032003 Na\n0.467997 0.032003 0.467997 Na\n0.032003 0.032003 0.467997 Na\n0.467997 0.032003 0.032003 Na\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.412374 0.412374 0.412374 B\n0.762878 0.412374 0.412374 B\n0.412374 0.412374 0.762878 B\n0.412374 0.762878 0.412374 B\n0.837626 0.487122 0.837626 B\n0.837626 0.837626 0.487122 B\n0.487122 0.837626 0.837626 B\n0.837626 0.837626 0.837626 B\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.188948 0.188948 0.188948 O\n0.188948 0.188948 0.433156 O\n0.433156 0.188948 0.188948 O\n0.188948 0.433156 0.188948 O\n0.440278 0.260875 0.531305 O\n0.531305 0.440278 0.260875 O\n0.767542 0.260875 0.440278 O\n0.260875 0.531305 0.440278 O\n0.531305 0.260875 0.767542 O\n0.260875 0.440278 0.767542 O\n0.767542 0.531305 0.260875 O\n0.767542 0.440278 0.531305 O\n0.440278 0.767542 0.260875 O\n0.440278 0.531305 0.767542 O\n0.260875 0.767542 0.531305 O\n0.718695 0.482458 0.809722 O\n0.531305 0.767542 0.440278 O\n0.989125 0.482458 0.718695 O\n0.809722 0.718695 0.482458 O\n0.809722 0.482458 0.989125 O\n0.482458 0.809722 0.718695 O\n0.482458 0.718695 0.989125 O\n0.989125 0.809722 0.482458 O\n0.718695 0.989125 0.482458 O\n0.989125 0.718695 0.809722 O\n0.482458 0.989125 0.809722 O\n0.718695 0.809722 0.989125 O\n0.809722 0.989125 0.718695 O\n0.061052 0.816844 0.061052 O\n0.816844 0.061052 0.061052 O\n0.061052 0.061052 0.816844 O\n0.061052 0.061052 0.061052 O\n","nsites":58,"nelements":5,"elements":["Na","Fe","B","S","O"],"chemical_system":"B-Fe-Na-O-S","density":2.722968154664566,"density_atomic":0.08185951016098442,"volume":708.5309927452236,"volume_molar":7.356678226093578,"formula_full":"Na12 Fe4 B8 S2 O32","formula_reduced":"Na6Fe2B4SO16","formula_anonymous":"AB2C4D6E16","energy":-399.96085257,"energy_per_atom":-6.895876768448276,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-368.95285257,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9997828,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.008000Z","spacegroup":203}]}