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{
"count": 146323,
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"results": [
{
"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",
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"elements": [
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"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,
"energy_per_atom": -7.979654396338028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -521.80746214,
"band_gap": 0.0436,
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"is_magnetic": true,
"total_magnetization": 58.9599442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.056000Z",
"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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"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
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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,
"energy_per_atom": -7.979295868591549,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.183000Z",
"spacegroup": 1
},
{
"id": "mp-766660",
"created_at": "2022-09-04T14:44:12.105304Z",
"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",
"nsites": 71,
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"elements": [
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],
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"density": 3.293735891757138,
"density_atomic": 0.09697754204774213,
"volume": 732.1282690898336,
"volume_molar": 6.209830268780472,
"formula_full": "Li11 Fe12 B12 O36",
"formula_reduced": "Li11Fe12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -545.33551773,
"energy_per_atom": -7.680781939859155,
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"updated_at": "2021-11-28T01:36:32.652000Z",
"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",
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"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,
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"updated_at": "2021-11-28T01:37:36.845000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:38:30.450000Z",
"spacegroup": 167
},
{
"id": "mp-1225858",
"created_at": "2022-09-04T14:47:03.258407Z",
"structure_string": "Fe22 S24\n1.0\n-6.623331 0.000000 0.076068\n3.311665 -5.684616 -0.038034\n-3.487796 0.000000 15.851598\nFe S\n22 24\ndirect\n0.242327 0.554402 0.831549 Fe\n0.937925 0.945598 0.331549 Fe\n0.826161 0.557650 0.671115 Fe\n0.518511 0.942350 0.171115 Fe\n0.660026 0.965393 0.835244 Fe\n0.944633 0.534607 0.335244 Fe\n0.841780 0.996575 0.669581 Fe\n0.095205 0.503425 0.169581 Fe\n0.302690 0.502526 0.651187 Fe\n0.050164 0.997474 0.151187 Fe\n0.662221 0.522809 0.844033 Fe\n0.389412 0.977191 0.344033 Fe\n0.297949 0.457212 0.481555 Fe\n0.090737 0.042788 0.981555 Fe\n0.437924 0.037265 0.518820 Fe\n0.650659 0.462735 0.018820 Fe\n0.862600 0.037328 0.501593 Fe\n0.075272 0.462672 0.001593 Fe\n0.863107 0.455322 0.502130 Fe\n0.657786 0.044678 0.002130 Fe\n0.281726 0.023921 0.818812 Fe\n0.507805 0.476079 0.318812 Fe\n0.754774 0.827027 0.078156 S\n0.177747 0.672973 0.578156 S\n0.988899 0.680534 0.922053 S\n0.558365 0.819466 0.422053 S\n0.430271 0.363272 0.744915 S\n0.316999 0.136728 0.244915 S\n0.182521 0.172469 0.576439 S\n0.260052 0.327531 0.076439 S\n0.561739 0.327475 0.425024 S\n0.484264 0.172525 0.925024 S\n0.678713 0.674735 0.585484 S\n0.253979 0.825265 0.085484 S\n0.044676 0.822359 0.431442 S\n0.472317 0.677641 0.931442 S\n0.750884 0.316104 0.101411 S\n0.684780 0.183896 0.601411 S\n0.991147 0.189446 0.899584 S\n0.051701 0.310554 0.399584 S\n0.823773 0.143046 0.248946 S\n0.930727 0.356954 0.748946 S\n0.935608 0.850019 0.759808 S\n0.335589 0.649981 0.259808 S\n0.856116 0.661779 0.234521 S\n0.444337 0.838221 0.734521 S\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 5.573466424593577,
"density_atomic": 0.07726913243326246,
"volume": 595.3218128821404,
"volume_molar": 7.793721205814415,
"formula_full": "Fe22 S24",
"formula_reduced": "Fe11S12",
"formula_anonymous": "A11B12",
"energy": -313.17913461,
"energy_per_atom": -6.808242056739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.10713461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1221698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.936000Z",
"spacegroup": 9
}
]
}