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{
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"results": [
{
"id": "mp-802705",
"created_at": "2022-09-04T14:47:06.219367Z",
"structure_string": "Li11 Fe12 B12 O36\n1.0\n10.340207 0.000000 0.000000\n-1.392830 8.681418 0.000000\n-1.395041 -2.940795 8.155813\nLi Fe B O\n11 12 12 36\ndirect\n0.030303 0.730416 0.016145 Li\n0.687066 0.706544 0.402151 Li\n0.437033 0.451616 0.153692 Li\n0.940121 0.955900 0.655205 Li\n0.659671 0.940043 0.957509 Li\n0.157516 0.442611 0.456146 Li\n0.409910 0.692597 0.707673 Li\n0.526026 0.227775 0.513489 Li\n0.778264 0.478236 0.764275 Li\n0.185893 0.204880 0.901196 Li\n0.907826 0.192561 0.205148 Li\n0.311241 0.686449 0.321694 Fe\n0.560507 0.933585 0.567054 Fe\n0.060858 0.433701 0.069896 Fe\n0.283051 0.909150 0.902985 Fe\n0.021280 0.660384 0.655523 Fe\n0.922247 0.908071 0.273259 Fe\n0.666208 0.655489 0.022982 Fe\n0.770874 0.409935 0.402102 Fe\n0.518191 0.158305 0.158411 Fe\n0.163303 0.154305 0.517257 Fe\n0.412267 0.405983 0.773382 Fe\n0.811986 0.184404 0.818659 Fe\n0.210971 0.875551 0.553795 B\n0.541873 0.870499 0.207755 B\n0.706090 0.373213 0.039869 B\n0.959269 0.625224 0.292595 B\n0.500551 0.500671 0.500014 B\n0.750512 0.750237 0.749262 B\n0.251125 0.255674 0.249043 B\n0.001429 0.999918 0.991967 B\n0.042068 0.375120 0.706780 B\n0.293379 0.627965 0.963482 B\n0.455607 0.119126 0.792382 B\n0.791112 0.124833 0.457879 B\n0.115193 0.919176 0.011060 O\n0.161946 0.949508 0.440420 O\n0.496969 0.942285 0.082684 O\n0.197379 0.620448 0.060853 O\n0.459894 0.861715 0.315991 O\n0.132823 0.870736 0.674521 O\n0.333609 0.805366 0.557664 O\n0.086140 0.557818 0.304429 O\n0.672030 0.808427 0.218028 O\n0.920866 0.700511 0.174175 O\n0.011724 0.451863 0.588577 O\n0.266297 0.711492 0.850490 O\n0.737762 0.822311 0.627539 O\n0.482725 0.568438 0.373720 O\n0.228674 0.320934 0.118917 O\n0.396457 0.506494 0.591943 O\n0.645425 0.755019 0.839717 O\n0.145099 0.258251 0.339152 O\n0.870868 0.617112 0.399591 O\n0.615934 0.361514 0.144534 O\n0.833093 0.306299 0.050871 O\n0.414298 0.555854 0.973537 O\n0.165048 0.303844 0.722129 O\n0.867066 0.672329 0.782763 O\n0.621668 0.427197 0.536926 O\n0.379532 0.193327 0.290943 O\n0.668487 0.451382 0.924317 O\n0.419771 0.200962 0.682444 O\n0.758624 0.198707 0.336423 O\n0.899303 0.004077 0.086894 O\n0.949143 0.371402 0.808671 O\n0.698353 0.122178 0.560364 O\n0.360559 0.100991 0.894604 O\n0.582614 0.052954 0.803469 O\n0.914065 0.054364 0.474587 O\n0.984239 0.075875 0.872843 O\n",
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"elements": [
"Li",
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"O"
],
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"density": 3.293736015128324,
"density_atomic": 0.09697754568016281,
"volume": 732.1282416670126,
"volume_molar": 6.209830036183164,
"formula_full": "Li11 Fe12 B12 O36",
"formula_reduced": "Li11Fe12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -523.69624506,
"energy_per_atom": -7.3760034515492965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -471.89224506,
"band_gap": 0.1118000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.9604657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.291000Z",
"spacegroup": 1
},
{
"id": "mp-766526",
"created_at": "2022-09-04T14:46:32.543127Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n8.851870 0.000000 0.000000\n-2.729533 8.460543 0.000000\n-1.527319 -2.156311 10.095872\nLi Mn B O\n11 12 12 36\ndirect\n0.721180 0.739079 0.021655 Li\n0.971046 0.988330 0.270822 Li\n0.062856 0.345318 0.045760 Li\n0.563325 0.845715 0.545477 Li\n0.340897 0.040964 0.061179 Li\n0.591232 0.291098 0.309084 Li\n0.840303 0.541143 0.556498 Li\n0.470364 0.487819 0.770718 Li\n0.221315 0.237604 0.519279 Li\n0.813097 0.095855 0.796184 Li\n0.091397 0.791278 0.808469 Li\n0.936881 0.928560 0.566741 Mn\n0.433858 0.430015 0.070670 Mn\n0.680880 0.678448 0.317491 Mn\n0.984880 0.352745 0.335183 Mn\n0.728299 0.101078 0.087054 Mn\n0.086502 0.719830 0.098419 Mn\n0.334987 0.964226 0.348601 Mn\n0.476916 0.849086 0.835578 Mn\n0.231172 0.597758 0.580595 Mn\n0.834405 0.474680 0.845007 Mn\n0.584915 0.223151 0.596560 Mn\n0.188916 0.178199 0.818315 Mn\n0.790898 0.459474 0.125308 B\n0.459156 0.797094 0.123538 B\n0.291192 0.957456 0.624362 B\n0.036937 0.708286 0.376463 B\n0.999073 0.998503 0.999921 B\n0.505684 0.500699 0.504154 B\n0.248075 0.241397 0.248138 B\n0.750112 0.750967 0.750330 B\n0.959182 0.291529 0.624683 B\n0.709074 0.043235 0.373434 B\n0.541275 0.208844 0.875734 B\n0.209429 0.542779 0.873520 B\n0.882630 0.963293 0.077764 O\n0.830677 0.578203 0.049929 O\n0.497164 0.911061 0.044944 O\n0.546223 0.692058 0.132214 O\n0.799088 0.941313 0.379593 O\n0.878404 0.353532 0.130880 O\n0.909055 0.699872 0.442703 O\n0.665434 0.448000 0.193262 O\n0.334320 0.794552 0.189673 O\n0.078739 0.826700 0.299642 O\n0.991323 0.408862 0.549835 O\n0.742324 0.161676 0.299013 O\n0.762717 0.878329 0.684808 O\n0.251195 0.351202 0.168823 O\n0.529250 0.632625 0.447803 O\n0.357635 0.155617 0.247500 O\n0.855224 0.662075 0.740430 O\n0.606048 0.406001 0.491844 O\n0.382799 0.856048 0.633830 O\n0.121737 0.604673 0.386294 O\n0.166940 0.946716 0.693358 O\n0.583457 0.026246 0.443137 O\n0.835035 0.275307 0.695433 O\n0.384305 0.459387 0.578227 O\n0.632854 0.712250 0.827162 O\n0.132887 0.209555 0.328374 O\n0.325748 0.070867 0.543904 O\n0.577621 0.325512 0.798648 O\n0.241553 0.659787 0.797657 O\n0.104160 0.909611 0.992104 O\n0.299608 0.440475 0.880235 O\n0.049809 0.188894 0.630473 O\n0.630945 0.104705 0.882512 O\n0.416523 0.196328 0.944404 O\n0.084995 0.527703 0.944202 O\n0.008651 0.121656 0.929608 O\n",
"nsites": 71,
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"elements": [
"Li",
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"B",
"O"
],
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"density": 3.165423263366163,
"density_atomic": 0.09390338518318608,
"volume": 756.0962776953534,
"volume_molar": 6.413124242807698,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.545641,
"energy_per_atom": -7.979516070422536,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:36.845000Z",
"spacegroup": 1
},
{
"id": "mp-766484",
"created_at": "2022-09-04T14:45:33.919293Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n-9.424351 0.000000 0.000000\n-0.390841 -9.734292 0.000000\n3.450268 4.099410 8.327814\nLi Mn B O\n11 12 12 36\ndirect\n0.970812 0.968226 0.672054 Li\n0.696516 0.031657 0.661291 Li\n0.637300 0.465650 0.503368 Li\n0.710688 0.532346 0.165996 Li\n0.637430 0.966415 0.005367 Li\n0.303853 0.464357 0.837247 Li\n0.362345 0.035153 0.996347 Li\n0.362454 0.533447 0.494797 Li\n0.303001 0.965969 0.338539 Li\n0.030475 0.032436 0.329786 Li\n0.030034 0.533707 0.828765 Li\n0.878250 0.206286 0.565039 Mn\n0.795718 0.298598 0.266509 Mn\n0.787316 0.795688 0.771809 Mn\n0.883862 0.694690 0.065147 Mn\n0.545804 0.205278 0.898180 Mn\n0.455510 0.294359 0.601482 Mn\n0.547345 0.704137 0.398521 Mn\n0.458361 0.794035 0.102200 Mn\n0.115324 0.301072 0.942083 Mn\n0.209305 0.207404 0.231636 Mn\n0.211242 0.705220 0.731976 Mn\n0.116459 0.786208 0.431228 Mn\n0.889214 0.129072 0.979674 B\n0.774283 0.367493 0.848739 B\n0.887859 0.634980 0.486471 B\n0.778113 0.866275 0.350941 B\n0.556481 0.133740 0.314070 B\n0.557527 0.631370 0.816335 B\n0.445771 0.367095 0.185112 B\n0.442073 0.867026 0.683925 B\n0.221544 0.132292 0.649568 B\n0.111379 0.367111 0.518985 B\n0.222539 0.638083 0.144785 B\n0.111174 0.867526 0.020014 B\n0.878804 0.013565 0.831064 O\n0.990549 0.246708 0.428446 O\n0.989587 0.747410 0.930800 O\n0.895699 0.364510 0.798162 O\n0.764965 0.487864 0.982917 O\n0.882843 0.520712 0.344679 O\n0.656811 0.243225 0.759371 O\n0.895033 0.862121 0.294217 O\n0.770183 0.134394 0.035315 O\n0.770079 0.640605 0.543783 O\n0.677901 0.253173 0.402032 O\n0.681030 0.750834 0.909498 O\n0.782890 0.982652 0.495773 O\n0.550224 0.016791 0.168885 O\n0.550990 0.518275 0.669559 O\n0.657930 0.745550 0.262090 O\n0.563369 0.363668 0.129151 O\n0.559262 0.863913 0.627921 O\n0.438920 0.136916 0.370537 O\n0.438115 0.636243 0.869956 O\n0.344403 0.251331 0.736893 O\n0.451063 0.482669 0.330865 O\n0.448566 0.981805 0.830238 O\n0.214844 0.014469 0.504668 O\n0.323483 0.248449 0.095878 O\n0.320943 0.746557 0.594267 O\n0.230532 0.363580 0.465088 O\n0.227983 0.863481 0.962760 O\n0.105097 0.140200 0.708196 O\n0.348276 0.753276 0.238047 O\n0.115570 0.482328 0.663952 O\n0.217599 0.519506 0.002784 O\n0.100827 0.653797 0.197597 O\n0.013801 0.240734 0.068720 O\n0.009782 0.755967 0.575890 O\n0.117254 0.982696 0.165297 O\n",
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"elements": [
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],
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"density": 3.132723398021269,
"density_atomic": 0.09293333227226681,
"volume": 763.9885309610041,
"volume_molar": 6.480065454187021,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.53000667,
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"updated_at": "2021-11-28T01:37:05.183000Z",
"spacegroup": 1
},
{
"id": "mp-766525",
"created_at": "2022-09-04T14:47:36.311514Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n9.100143 0.000000 0.000000\n-4.522717 -7.912814 0.000000\n-4.512049 2.216294 -10.500495\nLi Mn B O\n11 12 12 36\ndirect\n0.509963 0.924089 0.086037 Li\n0.429147 0.553575 0.332373 Li\n0.175003 0.256440 0.082796 Li\n0.093094 0.887005 0.333877 Li\n0.164263 0.757233 0.583356 Li\n0.841566 0.589977 0.082817 Li\n0.765659 0.221143 0.335466 Li\n0.124312 0.385532 0.831324 Li\n0.790817 0.721070 0.831772 Li\n0.498213 0.423962 0.581816 Li\n0.455681 0.053438 0.830568 Li\n0.188977 0.929893 0.116576 Mn\n0.790285 0.900010 0.372864 Mn\n0.524550 0.598888 0.117926 Mn\n0.139123 0.728360 0.866290 Mn\n0.458218 0.228531 0.367348 Mn\n0.853645 0.413123 0.617841 Mn\n0.127901 0.565709 0.367906 Mn\n0.535859 0.775796 0.614060 Mn\n0.856605 0.263192 0.117127 Mn\n0.473779 0.399113 0.867737 Mn\n0.180037 0.102223 0.618161 Mn\n0.805990 0.066552 0.863542 Mn\n0.461780 0.901927 0.368440 B\n0.191306 0.597594 0.124219 B\n0.864031 0.754132 0.621910 B\n0.858616 0.931538 0.125051 B\n0.800089 0.570713 0.375322 B\n0.525492 0.265132 0.124850 B\n0.480519 0.739413 0.874391 B\n0.207727 0.441384 0.626440 B\n0.143970 0.071301 0.874199 B\n0.133370 0.238560 0.374187 B\n0.810928 0.403855 0.874639 B\n0.523909 0.097882 0.624833 B\n0.334152 0.957198 0.332508 O\n0.255827 0.751060 0.079643 O\n0.411035 0.741422 0.404873 O\n0.276931 0.503852 0.139765 O\n0.709166 0.873418 0.159389 O\n0.913186 0.903252 0.571567 O\n0.700689 0.669891 0.637743 O\n0.069003 0.907399 0.904307 O\n0.673332 0.626294 0.331784 O\n0.985426 0.692306 0.657890 O\n0.942814 0.836589 0.139188 O\n0.374416 0.205480 0.157577 O\n0.590124 0.419331 0.081020 O\n0.982187 0.674833 0.389246 O\n0.743165 0.407268 0.407742 O\n0.949410 0.455959 0.831386 O\n0.417360 0.845051 0.889018 O\n0.646513 0.039127 0.661213 O\n0.610141 0.171350 0.138152 O\n0.039884 0.538823 0.156203 O\n0.254950 0.592822 0.578802 O\n0.050977 0.356282 0.646854 O\n0.405294 0.576504 0.907248 O\n0.633018 0.000917 0.367372 O\n0.619511 0.792913 0.831450 O\n0.086372 0.179308 0.892983 O\n0.006820 0.294217 0.330981 O\n0.326244 0.374482 0.656203 O\n0.922861 0.084618 0.080169 O\n0.315514 0.342621 0.388050 O\n0.075927 0.075821 0.407395 O\n0.280828 0.125941 0.828094 O\n0.750400 0.511672 0.889430 O\n0.572591 0.252198 0.579227 O\n0.356840 0.008020 0.636689 O\n0.734442 0.241185 0.906561 O\n",
"nsites": 71,
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"elements": [
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"Mn",
"B",
"O"
],
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"density": 3.1653369187556977,
"density_atomic": 0.09390082374020028,
"volume": 756.1169026209925,
"volume_molar": 6.413299181125113,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.55546214,
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"updated_at": "2021-11-28T01:38:18.056000Z",
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},
{
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}