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{
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{
"id": "mp-849571",
"created_at": "2022-09-04T14:43:19.515848Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n6.374889 8.252894 0.000000\n-6.374889 8.252894 0.000000\n0.000000 4.124237 7.186252\nLi Mn B O\n10 12 12 36\ndirect\n0.267316 0.267316 0.010674 Li\n0.014883 0.517976 0.015389 Li\n0.476910 0.476910 0.280030 Li\n0.227225 0.723079 0.281371 Li\n0.517976 0.014883 0.015389 Li\n0.762897 0.762897 0.030924 Li\n0.723079 0.227225 0.281371 Li\n0.133695 0.133695 0.694814 Li\n0.886875 0.380681 0.702133 Li\n0.380681 0.886875 0.702133 Li\n0.187182 0.437877 0.631790 Mn\n0.238458 0.993742 0.362497 Mn\n0.741884 0.491517 0.388070 Mn\n0.491517 0.741884 0.388070 Mn\n0.573555 0.326737 0.982757 Mn\n0.326737 0.573555 0.982757 Mn\n0.069651 0.820161 0.996446 Mn\n0.931324 0.685602 0.640028 Mn\n0.685602 0.931324 0.640028 Mn\n0.437877 0.187182 0.631790 Mn\n0.993742 0.238458 0.362497 Mn\n0.820161 0.069651 0.996446 Mn\n0.041239 0.541594 0.330918 B\n0.292525 0.292525 0.326415 B\n0.755298 0.495170 0.009949 B\n0.495170 0.755298 0.009949 B\n0.788120 0.788120 0.336522 B\n0.541594 0.041239 0.330918 B\n0.456097 0.456097 0.667475 B\n0.208264 0.708269 0.666552 B\n0.999907 0.257338 0.989796 B\n0.257338 0.999907 0.989796 B\n0.708269 0.208264 0.666552 B\n0.956475 0.956475 0.676294 B\n0.059954 0.310701 0.071454 O\n0.346599 0.346599 0.133993 O\n0.096492 0.595219 0.138428 O\n0.176171 0.891634 0.099098 O\n0.650216 0.405724 0.117538 O\n0.405724 0.650216 0.117538 O\n0.310701 0.059954 0.071454 O\n0.804577 0.553434 0.097691 O\n0.553434 0.804577 0.097691 O\n0.335864 0.335864 0.433975 O\n0.083393 0.584380 0.439718 O\n0.048786 0.288910 0.796566 O\n0.595219 0.096492 0.138428 O\n0.849635 0.849635 0.146252 O\n0.514741 0.514741 0.473076 O\n0.759703 0.271030 0.472459 O\n0.271030 0.759703 0.472459 O\n0.014019 0.014019 0.485928 O\n0.693079 0.693079 0.393691 O\n0.359569 0.359569 0.740639 O\n0.109422 0.614419 0.743412 O\n0.943519 0.444802 0.416826 O\n0.444802 0.943519 0.416826 O\n0.195653 0.195653 0.411817 O\n0.891634 0.176171 0.099098 O\n0.584380 0.083393 0.439718 O\n0.816979 0.816979 0.465396 O\n0.494361 0.494361 0.780898 O\n0.247075 0.750284 0.778641 O\n0.288910 0.048786 0.796566 O\n0.812592 0.524172 0.820589 O\n0.524172 0.812592 0.820589 O\n0.614419 0.109422 0.743412 O\n0.859180 0.859180 0.755272 O\n0.750284 0.247075 0.778641 O\n0.996002 0.996002 0.791996 O\n",
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density_atomic": 0.0925735050707361,
"volume": 756.155877931947,
"volume_molar": 6.505253047725089,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.29702504,
"energy_per_atom": -8.004243214857143,
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"energy_uncorrected": -515.54902504,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:13.255000Z",
"spacegroup": 8
},
{
"id": "mp-849572",
"created_at": "2022-09-04T14:47:39.729557Z",
"structure_string": "Li8 Fe12 O4 F24\n1.0\n5.103951 0.000000 0.000000\n-0.075287 10.660290 0.000000\n-2.234405 -5.188275 10.490233\nLi Fe O F\n8 12 4 24\ndirect\n0.022058 0.256055 0.995773 Li\n0.826999 0.295772 0.770298 Li\n0.533436 0.024937 0.212661 Li\n0.794197 0.351925 0.499950 Li\n0.477875 0.752176 0.009022 Li\n0.471871 0.815998 0.798988 Li\n0.179733 0.527556 0.209583 Li\n0.179516 0.843675 0.493171 Li\n0.408456 0.115101 0.779871 Fe\n0.719411 0.018811 0.501459 Fe\n0.480697 0.471553 0.957277 Fe\n0.172880 0.188479 0.350182 Fe\n0.337766 0.301560 0.631006 Fe\n0.621870 0.330250 0.201293 Fe\n0.887520 0.621703 0.787662 Fe\n0.325882 0.533200 0.523322 Fe\n0.000573 0.983568 0.985164 Fe\n0.687050 0.686252 0.337328 Fe\n0.831910 0.810193 0.651945 Fe\n0.055066 0.841723 0.225779 Fe\n0.555302 0.148187 0.647773 O\n0.423154 0.339848 0.488914 O\n0.611842 0.669157 0.668656 O\n0.893022 0.860363 0.371176 O\n0.211570 0.101114 0.917195 F\n0.712536 0.305740 0.920058 F\n0.398229 0.012421 0.345675 F\n0.195030 0.300450 0.797356 F\n0.960691 0.186888 0.500832 F\n0.381101 0.180259 0.200412 F\n0.651630 0.460422 0.792108 F\n0.843461 0.174671 0.075989 F\n0.214796 0.597133 0.913001 F\n0.072065 0.476112 0.642567 F\n0.909352 0.342350 0.354102 F\n0.721554 0.816945 0.940166 F\n0.319105 0.393932 0.074599 F\n0.452696 0.522630 0.343429 F\n0.122900 0.811779 0.817855 F\n0.829600 0.498780 0.210343 F\n0.038545 0.675644 0.499557 F\n0.314125 0.692736 0.219286 F\n0.665274 0.970628 0.803870 F\n0.540742 0.827441 0.504728 F\n0.725798 0.662585 0.077662 F\n0.070925 0.964402 0.646521 F\n0.256280 0.888629 0.086975 F\n0.893903 0.022467 0.217460 F\n",
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"elements": [
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"Fe",
"O",
"F"
],
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"density": 3.6239029391456263,
"density_atomic": 0.0840970162325378,
"volume": 570.7693584190258,
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"formula_full": "Li8 Fe12 O4 F24",
"formula_reduced": "Li2Fe3OF6",
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"updated_at": "2021-11-28T01:38:14.075000Z",
"spacegroup": 1
},
{
"id": "mp-849573",
"created_at": "2022-09-04T14:47:27.840232Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.740194 0.000000 0.000000\n-4.844759 8.481627 0.000000\n-0.060688 -0.043210 14.342855\nLi V P O\n6 6 16 58\ndirect\n0.784143 0.078599 0.450163 Li\n0.770317 0.673181 0.940775 Li\n0.912011 0.686356 0.444050 Li\n0.223512 0.917772 0.561486 Li\n0.682082 0.912158 0.053167 Li\n0.078999 0.057746 0.001815 Li\n0.997137 0.430413 0.754391 V\n0.003655 0.563143 0.240376 V\n0.429389 0.432248 0.254253 V\n0.560800 0.561743 0.743886 V\n0.434876 0.006086 0.757385 V\n0.561566 0.999608 0.248383 V\n0.302924 0.086131 0.163773 P\n0.309513 0.224510 0.655685 P\n0.770453 0.089383 0.663024 P\n0.669412 0.338703 0.869073 P\n0.671474 0.335587 0.364769 P\n0.915758 0.217596 0.155948 P\n0.083569 0.313073 0.339722 P\n0.766265 0.682397 0.158647 P\n0.226783 0.308243 0.838379 P\n0.910384 0.679100 0.658265 P\n0.082128 0.777460 0.838952 P\n0.326852 0.670774 0.634765 P\n0.339409 0.667496 0.132641 P\n0.225656 0.905165 0.341964 P\n0.686328 0.773745 0.339208 P\n0.684080 0.906582 0.839799 P\n0.237121 0.977420 0.434413 O\n0.339342 0.081542 0.664943 O\n0.214661 0.216708 0.922503 O\n0.342670 0.260017 0.172809 O\n0.460958 0.080753 0.173631 O\n0.516692 0.188796 0.827152 O\n0.618467 0.097708 0.684845 O\n0.763519 0.980183 0.929634 O\n0.738944 0.082217 0.163898 O\n0.524023 0.339735 0.323272 O\n0.472876 0.378508 0.676542 O\n0.662444 0.181232 0.321008 O\n0.673380 0.342096 0.972504 O\n0.677222 0.333733 0.468037 O\n0.812383 0.329790 0.824401 O\n0.612119 0.526537 0.175321 O\n0.674199 0.489213 0.826756 O\n0.915850 0.257152 0.672000 O\n0.997834 0.202387 0.249875 O\n0.993813 0.234373 0.424458 O\n0.990181 0.194368 0.072507 O\n0.920013 0.380202 0.166965 O\n0.819759 0.479195 0.320410 O\n0.091440 0.349262 0.831303 O\n0.902257 0.520528 0.678143 O\n0.741145 0.655613 0.665956 O\n0.203742 0.204651 0.746307 O\n0.233159 0.227797 0.567852 O\n0.778167 0.770075 0.420884 O\n0.255399 0.342712 0.334902 O\n0.092589 0.473871 0.317080 O\n0.909447 0.653740 0.166400 O\n0.180353 0.529823 0.682180 O\n0.075435 0.616455 0.832992 O\n0.993964 0.797794 0.917444 O\n0.992016 0.752909 0.568494 O\n0.010151 0.798615 0.740822 O\n0.078741 0.737674 0.332679 O\n0.331935 0.519593 0.179201 O\n0.386712 0.463300 0.825779 O\n0.190099 0.672122 0.173697 O\n0.350016 0.675328 0.029585 O\n0.325646 0.670231 0.531493 O\n0.335410 0.824446 0.675029 O\n0.525830 0.620020 0.324915 O\n0.472448 0.660363 0.679117 O\n0.256999 0.913602 0.834743 O\n0.207544 0.005037 0.258799 O\n0.206303 0.007011 0.080637 O\n0.378867 0.898316 0.317478 O\n0.492588 0.816391 0.174690 O\n0.525476 0.907514 0.825892 O\n0.655155 0.735447 0.833916 O\n0.766747 0.761837 0.068932 O\n0.786461 0.798107 0.243765 O\n0.661112 0.919407 0.339163 O\n0.761025 0.010831 0.573079 O\n0.790269 0.994176 0.750133 O\n",
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"elements": [
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],
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
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},
{
"id": "mp-849574",
"created_at": "2022-09-04T14:40:13.436533Z",
"structure_string": "Li2 Fe16 F66\n1.0\n8.793302 0.000273 -0.000159\n-4.396414 7.614813 0.000319\n-0.000375 0.000650 18.584750\nLi Fe F\n2 16 66\ndirect\n0.333321 0.666670 0.068798 Li\n0.666679 0.333348 0.568798 Li\n0.006882 0.670765 0.250283 Fe\n0.008155 0.342949 0.876685 Fe\n0.334776 0.991809 0.876762 Fe\n0.999917 0.999961 0.994233 Fe\n0.000083 0.000044 0.494233 Fe\n0.333296 0.666645 0.631283 Fe\n0.329366 0.336022 0.250252 Fe\n0.336051 0.329202 0.750303 Fe\n0.663949 0.993150 0.250303 Fe\n0.656899 0.665161 0.876707 Fe\n0.665224 0.657033 0.376762 Fe\n0.343101 0.008261 0.376707 Fe\n0.666704 0.333349 0.131283 Fe\n0.993118 0.663884 0.750283 Fe\n0.670634 0.006657 0.750252 Fe\n0.991845 0.334795 0.376685 Fe\n0.072296 0.879278 0.043833 F\n0.072502 0.857606 0.197620 F\n0.118938 0.926931 0.432110 F\n0.139112 0.867592 0.810536 F\n0.206839 0.806827 0.319210 F\n0.075021 0.546927 0.810693 F\n0.123692 0.593442 0.196765 F\n0.213155 0.741350 0.692662 F\n0.249435 0.798907 0.930113 F\n0.109596 0.519509 0.431667 F\n0.139909 0.545412 0.581773 F\n0.409890 0.890517 0.431665 F\n0.073121 0.191974 0.432098 F\n0.405506 0.860044 0.581789 F\n0.201018 0.450438 0.930113 F\n0.132376 0.271561 0.810547 F\n0.472074 0.925046 0.810632 F\n0.193343 0.399984 0.319123 F\n0.469783 0.876384 0.196779 F\n0.120691 0.193016 0.043842 F\n0.142732 0.215136 0.197649 F\n0.258714 0.471830 0.692683 F\n0.528217 0.786916 0.692694 F\n0.192997 0.120680 0.543835 F\n0.214908 0.142456 0.697613 F\n0.406541 0.530087 0.196801 F\n0.191929 0.073115 0.932111 F\n0.454581 0.594545 0.581796 F\n0.549548 0.750451 0.930087 F\n0.480476 0.590077 0.431704 F\n0.453018 0.528101 0.810705 F\n0.599974 0.793343 0.319143 F\n0.271531 0.132395 0.310539 F\n0.400026 0.193370 0.819143 F\n0.728469 0.860864 0.810539 F\n0.527926 0.452973 0.310632 F\n0.785092 0.927548 0.197613 F\n0.530217 0.406602 0.696779 F\n0.807003 0.927683 0.043835 F\n0.471783 0.258699 0.192694 F\n0.450452 0.200903 0.430087 F\n0.590110 0.480628 0.931665 F\n0.594494 0.454539 0.081789 F\n0.808071 0.881187 0.432111 F\n0.519524 0.109601 0.931704 F\n0.881062 0.807994 0.932110 F\n0.545419 0.139964 0.081796 F\n0.750565 0.549472 0.430113 F\n0.860888 0.728482 0.310536 F\n0.546982 0.075083 0.310705 F\n0.793161 0.599988 0.819210 F\n0.593460 0.123547 0.696801 F\n0.927704 0.806982 0.543833 F\n0.927498 0.785104 0.697620 F\n0.786845 0.528195 0.192662 F\n0.741286 0.213115 0.192683 F\n0.876308 0.469750 0.696765 F\n0.860091 0.405503 0.081773 F\n0.798982 0.249420 0.430113 F\n0.890404 0.409914 0.931667 F\n0.924979 0.471906 0.310693 F\n0.806657 0.206640 0.819123 F\n0.867624 0.139185 0.310547 F\n0.857268 0.072405 0.697649 F\n0.879309 0.072324 0.543842 F\n0.926879 0.118853 0.932098 F\n",
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"formula_full": "Li2 Fe16 F66",
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},
{
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"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.811388 0.000000 0.000000\n-2.725121 8.443835 0.000000\n-1.548874 -2.192716 10.123564\nLi Mn B O\n10 12 12 36\ndirect\n0.207457 0.913725 0.189246 Li\n0.906305 0.187880 0.205872 Li\n0.505804 0.522748 0.227316 Li\n0.455431 0.152571 0.438756 Li\n0.152526 0.437201 0.452581 Li\n0.703858 0.405865 0.690030 Li\n0.399460 0.683570 0.704926 Li\n0.013612 0.028822 0.733800 Li\n0.659893 0.938661 0.953300 Li\n0.258890 0.278859 0.981236 Li\n0.820104 0.805527 0.189631 Mn\n0.523637 0.167453 0.151924 Mn\n0.146496 0.537658 0.155744 Mn\n0.769336 0.425279 0.410459 Mn\n0.418099 0.767444 0.414304 Mn\n0.068873 0.060173 0.436490 Mn\n0.015433 0.665402 0.659941 Mn\n0.655023 0.022411 0.660018 Mn\n0.323111 0.307738 0.685007 Mn\n0.271760 0.908849 0.905401 Mn\n0.899311 0.277561 0.909152 Mn\n0.591016 0.564262 0.926279 Mn\n0.464047 0.791693 0.124004 B\n0.797418 0.471668 0.133429 B\n0.002867 0.006085 0.005079 B\n0.246262 0.253725 0.250945 B\n0.707192 0.044914 0.362817 B\n0.041247 0.702515 0.366946 B\n0.489835 0.487156 0.499002 B\n0.290206 0.952054 0.622798 B\n0.957674 0.292893 0.624801 B\n0.744162 0.752783 0.749178 B\n0.219119 0.540994 0.881779 B\n0.542213 0.206545 0.877546 B\n0.873629 0.984375 0.073050 O\n0.479039 0.915597 0.058114 O\n0.105337 0.918178 0.019020 O\n0.814960 0.604781 0.073734 O\n0.574285 0.707468 0.127106 O\n0.909444 0.388847 0.124169 O\n0.336520 0.747382 0.191719 O\n0.673340 0.423255 0.199733 O\n0.275170 0.369257 0.172017 O\n0.812609 0.956715 0.343818 O\n0.043375 0.825597 0.295578 O\n0.722296 0.175402 0.302767 O\n0.339725 0.152006 0.259324 O\n0.940105 0.668592 0.451849 O\n0.147548 0.613490 0.346189 O\n0.518419 0.589488 0.412395 O\n0.122753 0.238270 0.321940 O\n0.593613 0.004769 0.440941 O\n0.974133 0.413922 0.553688 O\n0.578263 0.381552 0.511131 O\n0.395755 0.863582 0.611488 O\n0.368774 0.484768 0.572315 O\n0.794819 0.882246 0.689719 O\n0.298723 0.074655 0.552276 O\n0.815372 0.634138 0.743909 O\n0.838581 0.263186 0.700187 O\n0.178243 0.919946 0.704205 O\n0.058877 0.199162 0.621855 O\n0.616363 0.741557 0.818540 O\n0.219969 0.658302 0.809484 O\n0.556079 0.329928 0.807625 O\n0.324550 0.453994 0.874183 O\n0.649499 0.120453 0.871719 O\n0.423277 0.170774 0.952534 O\n0.107014 0.501907 0.964404 O\n0.030989 0.122532 0.926597 O\n",
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"elements": [
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],
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"density": 3.162240494068669,
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"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.83254494,
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"updated_at": "2021-11-28T01:36:38.365000Z",
"spacegroup": 1
},
{
"id": "mp-849588",
"created_at": "2022-09-04T14:48:22.391377Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.235299 -0.062775 0.073731\n2.545566 4.575227 -0.074011\n-0.049995 0.085550 10.591079\nLi Mn B O\n2 4 4 12\ndirect\n0.524636 0.538239 0.245864 Li\n0.461694 0.475407 0.745913 Li\n0.932817 0.703873 0.630469 Mn\n0.006091 0.303093 0.391927 Mn\n0.296083 0.067138 0.130429 Mn\n0.696985 0.994009 0.891961 Mn\n0.010624 0.365510 0.876188 B\n0.634564 0.989337 0.376155 B\n0.320813 0.032837 0.637063 B\n0.967151 0.679137 0.137010 B\n0.123879 0.289205 0.579410 O\n0.710782 0.876171 0.079376 O\n0.242863 0.189582 0.953141 O\n0.810349 0.757203 0.453162 O\n0.043900 0.584778 0.810144 O\n0.415205 0.956092 0.310109 O\n0.565164 0.036742 0.692703 O\n0.963193 0.434860 0.192647 O\n0.204717 0.716018 0.136765 O\n0.283856 0.795336 0.636854 O\n0.660666 0.230259 0.361586 O\n0.769613 0.339530 0.861677 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.0479541378095627,
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"volume": 255.4430100593834,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.90525568,
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"updated_at": "2021-11-28T01:39:10.909000Z",
"spacegroup": 9
},
{
"id": "mp-849589",
"created_at": "2022-09-04T14:42:45.191102Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.293786 0.000000 0.000000\n-0.053964 9.067419 0.000000\n-0.288375 -0.071043 10.121082\nLi Fe B O\n5 8 8 24\ndirect\n0.666156 0.004829 0.153529 Li\n0.340478 0.001593 0.904112 Li\n0.836601 0.497238 0.883778 Li\n0.160060 0.511970 0.152951 Li\n0.354284 0.992167 0.417600 Li\n0.835435 0.156371 0.877547 Fe\n0.156117 0.170845 0.633935 Fe\n0.664451 0.342843 0.130539 Fe\n0.343864 0.337192 0.376461 Fe\n0.662283 0.670202 0.634086 Fe\n0.848593 0.828424 0.382175 Fe\n0.334513 0.659277 0.879324 Fe\n0.160247 0.839761 0.127842 Fe\n0.830251 0.166896 0.375673 B\n0.660797 0.333058 0.631127 B\n0.164740 0.168523 0.129475 B\n0.336817 0.330596 0.879809 B\n0.665657 0.668823 0.124242 B\n0.346528 0.670518 0.378419 B\n0.835710 0.833759 0.880201 B\n0.169655 0.835367 0.630036 B\n0.708058 0.034358 0.362656 O\n0.909035 0.166059 0.096005 O\n0.311819 0.044885 0.114992 O\n0.803819 0.208672 0.661416 O\n0.701117 0.296637 0.344807 O\n0.223430 0.195635 0.832504 O\n0.089935 0.176243 0.415987 O\n0.590724 0.327480 0.917824 O\n0.752003 0.469874 0.657745 O\n0.413804 0.311408 0.576357 O\n0.278512 0.301368 0.175703 O\n0.808963 0.542662 0.109986 O\n0.193846 0.454088 0.888965 O\n0.725252 0.698748 0.839600 O\n0.582699 0.678750 0.439808 O\n0.236908 0.534550 0.349690 O\n0.407499 0.665904 0.092740 O\n0.918843 0.814607 0.594446 O\n0.783040 0.799501 0.166919 O\n0.314939 0.718327 0.672915 O\n0.224798 0.800827 0.342659 O\n0.688671 0.957216 0.890217 O\n0.093171 0.838730 0.913088 O\n0.274764 0.975148 0.615676 O\n",
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"formula_full": "Li5 Fe8 B8 O24",
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}
]
}