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{
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{
"id": "mp-1224525",
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"structure_string": "Li12 Cu11 As12\n1.0\n-2.061976 -3.570801 -0.000139\n-4.123392 -0.000323 -0.000138\n-0.000463 -0.000272 -35.997925\nLi Cu As\n12 11 12\ndirect\n0.999878 0.999876 0.131200 Li\n0.999974 0.999974 0.383537 Li\n0.999997 0.999996 0.635593 Li\n0.999906 0.999907 0.885689 Li\n0.000010 0.000009 0.045544 Li\n0.000216 0.000215 0.297535 Li\n0.000099 0.000099 0.551470 Li\n0.000020 0.000020 0.800651 Li\n0.000072 0.000071 0.212796 Li\n0.999883 0.999883 0.466541 Li\n0.999966 0.999965 0.717029 Li\n0.000114 0.000113 0.970012 Li\n0.666563 0.666561 0.097364 Cu\n0.666694 0.666690 0.350672 Cu\n0.666660 0.666660 0.603756 Cu\n0.666568 0.666573 0.854021 Cu\n0.333400 0.333401 0.174914 Cu\n0.333278 0.333286 0.427244 Cu\n0.333474 0.333472 0.677337 Cu\n0.333462 0.333461 0.936047 Cu\n0.666769 0.666769 0.245189 Cu\n0.666559 0.666556 0.499115 Cu\n0.666627 0.666632 0.748873 Cu\n0.333459 0.333458 0.261545 As\n0.333295 0.333293 0.515196 As\n0.333316 0.333316 0.765005 As\n0.333278 0.333277 0.009430 As\n0.666589 0.666589 0.170181 As\n0.666484 0.666487 0.424395 As\n0.666623 0.666623 0.675906 As\n0.666657 0.666658 0.923508 As\n0.333292 0.333292 0.078370 As\n0.333441 0.333439 0.334101 As\n0.333381 0.333380 0.587126 As\n0.333298 0.333299 0.836356 As\n",
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"density": 5.267820785126004,
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"volume": 530.0027144796663,
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"formula_full": "Li12 Cu11 As12",
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"updated_at": "2021-11-28T01:36:13.761000Z",
"spacegroup": 156
},
{
"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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"formula_full": "Li11 Fe12 B12 O36",
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"energy": -523.69624506,
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},
{
"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",
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"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
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{
"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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"formula_full": "Li11 Mn12 B12 O36",
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},
{
"id": "mp-766660",
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"structure_string": "Li11 Fe12 B12 O36\n1.0\n8.781327 0.000000 0.000000\n-2.686065 8.372100 0.000000\n-1.642692 -2.247289 9.958470\nLi Fe B O\n11 12 12 36\ndirect\n0.969697 0.983855 0.269584 Li\n0.312934 0.597849 0.293456 Li\n0.562967 0.846308 0.548384 Li\n0.059879 0.344795 0.044100 Li\n0.340329 0.042491 0.059957 Li\n0.842484 0.543854 0.557389 Li\n0.590090 0.292327 0.307403 Li\n0.473974 0.486511 0.772225 Li\n0.221736 0.235725 0.521764 Li\n0.814107 0.098804 0.795120 Li\n0.092174 0.794852 0.807439 Li\n0.688759 0.678306 0.313551 Fe\n0.439493 0.432946 0.066415 Fe\n0.939142 0.930104 0.566299 Fe\n0.716949 0.097015 0.090850 Fe\n0.978720 0.344477 0.339616 Fe\n0.077753 0.726741 0.091929 Fe\n0.333792 0.977018 0.344511 Fe\n0.229126 0.597898 0.590065 Fe\n0.481809 0.841589 0.841695 Fe\n0.836697 0.482743 0.845695 Fe\n0.587733 0.226618 0.594017 Fe\n0.188014 0.181341 0.815596 Fe\n0.789029 0.446205 0.124449 B\n0.458127 0.792245 0.129501 B\n0.293910 0.960131 0.626787 B\n0.040731 0.707405 0.374776 B\n0.499449 0.499986 0.499329 B\n0.249488 0.250738 0.249763 B\n0.748875 0.750957 0.744326 B\n0.998571 0.008033 0.000082 B\n0.957932 0.293220 0.624880 B\n0.706621 0.036518 0.372035 B\n0.544393 0.207618 0.880874 B\n0.208888 0.542121 0.875167 B\n0.884807 0.988940 0.080824 O\n0.838054 0.559580 0.050492 O\n0.503031 0.917316 0.057715 O\n0.802621 0.939147 0.379552 O\n0.540106 0.684009 0.138285 O\n0.867177 0.325479 0.129264 O\n0.666391 0.442336 0.194634 O\n0.913860 0.695571 0.442182 O\n0.327970 0.781972 0.191573 O\n0.079134 0.825825 0.299489 O\n0.988276 0.411423 0.548137 O\n0.733703 0.149510 0.288508 O\n0.262238 0.372461 0.177689 O\n0.517275 0.626280 0.431562 O\n0.771326 0.881083 0.679066 O\n0.603543 0.408057 0.493506 O\n0.354575 0.160283 0.244981 O\n0.854901 0.660848 0.741749 O\n0.129132 0.600409 0.382888 O\n0.384066 0.855466 0.638486 O\n0.166907 0.949130 0.693701 O\n0.585702 0.026463 0.444146 O\n0.834952 0.277871 0.696156 O\n0.132934 0.217237 0.327671 O\n0.378332 0.463074 0.572803 O\n0.620468 0.709057 0.806673 O\n0.331513 0.075683 0.548618 O\n0.580229 0.317556 0.799038 O\n0.241376 0.663577 0.801293 O\n0.100697 0.913106 0.995923 O\n0.050857 0.191329 0.628598 O\n0.301647 0.439636 0.877822 O\n0.639441 0.105396 0.899009 O\n0.417386 0.196531 0.947046 O\n0.085935 0.525413 0.945636 O\n0.015761 0.127157 0.924125 O\n",
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"formula_full": "Li11 Fe12 B12 O36",
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{
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{
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{
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{
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}