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{
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{
"id": "mp-849498",
"created_at": "2022-09-04T14:40:09.305734Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.184261 8.267506 0.000000\n-3.184261 8.267506 0.000000\n0.000000 0.124989 14.352396\nLi Mn B O\n10 12 12 36\ndirect\n0.894962 0.894962 0.992017 Li\n0.395103 0.395103 0.990961 Li\n0.421160 0.421160 0.359659 Li\n0.434209 0.434209 0.649826 Li\n0.934358 0.934358 0.649364 Li\n0.144696 0.144696 0.492174 Li\n0.645376 0.645376 0.490846 Li\n0.171124 0.171124 0.859668 Li\n0.184054 0.184054 0.148514 Li\n0.684514 0.684514 0.150911 Li\n0.066620 0.570818 0.501130 Mn\n0.570818 0.066620 0.501130 Mn\n0.079813 0.586284 0.815097 Mn\n0.586284 0.079813 0.815097 Mn\n0.600517 0.094946 0.183989 Mn\n0.094946 0.600517 0.183989 Mn\n0.321047 0.816550 0.001264 Mn\n0.816550 0.321047 0.001264 Mn\n0.329607 0.836274 0.315219 Mn\n0.836274 0.329607 0.315219 Mn\n0.349918 0.845707 0.684010 Mn\n0.845707 0.349918 0.684010 Mn\n0.005292 0.496491 0.002263 B\n0.496491 0.005292 0.002263 B\n0.249400 0.249400 0.333394 B\n0.746350 0.746350 0.331622 B\n0.249889 0.249889 0.665747 B\n0.752291 0.752291 0.664125 B\n0.255108 0.746694 0.502330 B\n0.746694 0.255108 0.502330 B\n0.002366 0.002366 0.164039 B\n0.499699 0.499699 0.165668 B\n0.999103 0.999103 0.833281 B\n0.496701 0.496701 0.831733 B\n0.755256 0.755256 0.427687 O\n0.255400 0.255400 0.429893 O\n0.761699 0.761699 0.759296 O\n0.256893 0.256893 0.762480 O\n0.318004 0.318004 0.608841 O\n0.820049 0.820049 0.605099 O\n0.319791 0.319791 0.279390 O\n0.812168 0.812168 0.271880 O\n0.077648 0.578260 0.960782 O\n0.578260 0.077648 0.960782 O\n0.422470 0.422470 0.126561 O\n0.924503 0.924503 0.126233 O\n0.419248 0.419248 0.794084 O\n0.924197 0.924197 0.790659 O\n0.202362 0.663951 0.448420 O\n0.663951 0.202362 0.448420 O\n0.746623 0.242168 0.599790 O\n0.242168 0.746623 0.599790 O\n0.505960 0.505960 0.927981 O\n0.004756 0.004756 0.929562 O\n0.011814 0.011814 0.259334 O\n0.506778 0.506778 0.262252 O\n0.069852 0.069852 0.105060 O\n0.568109 0.568109 0.108712 O\n0.069672 0.069672 0.779484 O\n0.562201 0.562201 0.771649 O\n0.327714 0.828246 0.460844 O\n0.828246 0.327714 0.460844 O\n0.172438 0.172438 0.626993 O\n0.674596 0.674596 0.625924 O\n0.174414 0.174414 0.291153 O\n0.669013 0.669013 0.293527 O\n0.951711 0.414543 0.948296 O\n0.414543 0.951711 0.948296 O\n0.495528 0.993108 0.099732 O\n0.993108 0.495528 0.099732 O\n",
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"elements": [
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"Mn",
"B",
"O"
],
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"density": 3.1519172808341036,
"density_atomic": 0.09263187593446157,
"volume": 755.6793953900495,
"volume_molar": 6.501153840672248,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.5680682799999,
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"energy_uncorrected": -515.82006828,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.859000Z",
"spacegroup": 8
},
{
"id": "mp-849414",
"created_at": "2022-09-04T14:39:48.559448Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n12.738645 0.000000 0.000000\n0.000000 8.245274 0.000000\n0.000000 4.113733 7.184552\nLi Mn B O\n10 12 12 36\ndirect\n0.500000 0.020665 0.699470 Li\n0.747905 0.017100 0.702174 Li\n0.252095 0.017100 0.702174 Li\n0.000000 0.701659 0.281446 Li\n0.751262 0.701650 0.280960 Li\n0.248738 0.701650 0.280960 Li\n0.500000 0.280906 0.016554 Li\n0.750742 0.281372 0.016401 Li\n0.000000 0.278942 0.021057 Li\n0.249258 0.281372 0.016401 Li\n0.375828 0.638074 0.997620 Mn\n0.624172 0.638074 0.997620 Mn\n0.876407 0.650613 0.980983 Mn\n0.123593 0.650613 0.980983 Mn\n0.376651 0.981102 0.367163 Mn\n0.623349 0.981102 0.367163 Mn\n0.876077 0.987021 0.382680 Mn\n0.123923 0.987021 0.382680 Mn\n0.876183 0.361651 0.639055 Mn\n0.376162 0.381626 0.630546 Mn\n0.623838 0.381626 0.630546 Mn\n0.123817 0.361651 0.639055 Mn\n0.871544 0.999241 0.006686 B\n0.371479 0.006452 0.993072 B\n0.628521 0.006452 0.993072 B\n0.128456 0.999241 0.006686 B\n0.249945 0.333202 0.331217 B\n0.000000 0.337121 0.324846 B\n0.750055 0.333202 0.331217 B\n0.500000 0.325705 0.337747 B\n0.749944 0.665958 0.666752 B\n0.500000 0.667251 0.673380 B\n0.000000 0.659458 0.668428 B\n0.250056 0.665958 0.666752 B\n0.622161 0.090568 0.799113 O\n0.139561 0.081477 0.817256 O\n0.377839 0.090568 0.799113 O\n0.860439 0.081477 0.817256 O\n0.500000 0.744220 0.790556 O\n0.000000 0.737408 0.781008 O\n0.749670 0.746511 0.779456 O\n0.250330 0.746511 0.779456 O\n0.500000 0.398590 0.456802 O\n0.250509 0.418495 0.440224 O\n0.749491 0.418495 0.440224 O\n0.000000 0.416219 0.438597 O\n0.877188 0.804639 0.118204 O\n0.360296 0.816171 0.100788 O\n0.639704 0.816171 0.100788 O\n0.122812 0.804639 0.118204 O\n0.250940 0.139243 0.416681 O\n0.000000 0.145762 0.397158 O\n0.749060 0.139243 0.416681 O\n0.500000 0.132841 0.415263 O\n0.500000 0.472803 0.749990 O\n0.747509 0.472708 0.744416 O\n0.252491 0.472708 0.744416 O\n0.000000 0.465138 0.744880 O\n0.500000 0.779866 0.483155 O\n0.752699 0.780095 0.473088 O\n0.000000 0.776669 0.474450 O\n0.247301 0.780095 0.473088 O\n0.500000 0.438920 0.146028 O\n0.000000 0.451880 0.132750 O\n0.248360 0.442347 0.138653 O\n0.751640 0.442347 0.138653 O\n0.374530 0.118264 0.076795 O\n0.625470 0.118264 0.076795 O\n0.875186 0.110222 0.091388 O\n0.124814 0.110222 0.091388 O\n",
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"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.156344311844578,
"density_atomic": 0.09276198220019827,
"volume": 754.6194932416007,
"volume_molar": 6.492035440772554,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.66140968,
"energy_per_atom": -8.009448709714286,
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"updated_at": "2021-11-28T01:34:23.714000Z",
"spacegroup": 6
},
{
"id": "mp-685365",
"created_at": "2022-09-04T14:39:59.037645Z",
"structure_string": "Ti7 Fe13 O30\n1.0\n-5.152203 0.000000 0.000000\n2.575164 4.911355 0.000000\n-0.005805 -1.992377 -21.183681\nTi Fe O\n7 13 30\ndirect\n0.197022 0.420166 0.030281 Ti\n0.881759 0.799279 0.128958 Ti\n0.013341 0.008752 0.428777 Ti\n0.317116 0.613449 0.331036 Ti\n0.403022 0.816138 0.626358 Ti\n0.693249 0.392855 0.671655 Ti\n0.095394 0.191554 0.871218 Ti\n0.493234 0.001174 0.072595 Fe\n0.597568 0.195103 0.231048 Fe\n0.889728 0.790144 0.270796 Fe\n0.177454 0.378937 0.172908 Fe\n0.297325 0.581112 0.470545 Fe\n0.607405 0.200805 0.371839 Fe\n0.704560 0.403527 0.524265 Fe\n0.806928 0.618327 0.830987 Fe\n0.993198 0.994795 0.566724 Fe\n0.106952 0.209652 0.729307 Fe\n0.400755 0.798951 0.773949 Fe\n0.505770 0.003949 0.931380 Fe\n0.797425 0.579098 0.969016 Fe\n0.216254 0.179967 0.084817 O\n0.756461 0.090491 0.149229 O\n0.796915 0.244746 0.007104 O\n0.623479 0.560326 0.183797 O\n0.657702 0.683994 0.052644 O\n0.629197 0.949908 0.291097 O\n0.138516 0.628626 0.110715 O\n0.125919 0.887590 0.352115 O\n0.150694 0.028248 0.207583 O\n0.058856 0.372410 0.386549 O\n0.072904 0.516122 0.253604 O\n0.034488 0.778828 0.487992 O\n0.550663 0.453707 0.308637 O\n0.546306 0.713795 0.557325 O\n0.598926 0.840333 0.412069 O\n0.420866 0.145570 0.593347 O\n0.433487 0.287743 0.449717 O\n0.445328 0.564557 0.686743 O\n0.979333 0.239326 0.511539 O\n0.926424 0.494005 0.746534 O\n0.982828 0.633278 0.616485 O\n0.854260 0.966351 0.789303 O\n0.848893 0.104404 0.650961 O\n0.839950 0.351841 0.884335 O\n0.379908 0.058199 0.709268 O\n0.329184 0.297856 0.948589 O\n0.364867 0.425436 0.814064 O\n0.244299 0.760032 0.988912 O\n0.247027 0.900436 0.853956 O\n0.766865 0.844111 0.907326 O\n",
"nsites": 50,
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"elements": [
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"Fe",
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],
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"formula_full": "Ti7 Fe13 O30",
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{
"id": "mp-759127",
"created_at": "2022-09-04T14:47:04.896808Z",
"structure_string": "Li8 Mn10 Fe4 O24\n1.0\n9.218558 0.000000 0.000000\n0.000000 5.153962 0.000000\n0.000000 2.199776 9.796962\nLi Mn Fe O\n8 10 4 24\ndirect\n0.914137 0.003112 0.738336 Li\n0.931029 0.495441 0.258105 Li\n0.580387 0.761188 0.507320 Li\n0.580681 0.504437 0.263817 Li\n0.414137 0.996888 0.261664 Li\n0.431029 0.504559 0.741895 Li\n0.080387 0.238812 0.492680 Li\n0.080681 0.495563 0.736183 Li\n0.915734 0.257574 0.993104 Mn\n0.923430 0.745656 0.489794 Mn\n0.746724 0.000145 0.258526 Mn\n0.580294 0.240559 0.009492 Mn\n0.748138 0.512729 0.742860 Mn\n0.423430 0.254344 0.510206 Mn\n0.415734 0.742426 0.006896 Mn\n0.246724 0.999855 0.741474 Mn\n0.248138 0.487271 0.257140 Mn\n0.080294 0.759441 0.990508 Mn\n0.744979 0.234707 0.515191 Fe\n0.745365 0.755526 0.994703 Fe\n0.245365 0.244474 0.005297 Fe\n0.244979 0.765293 0.484809 Fe\n0.887566 0.114315 0.379304 O\n0.921399 0.881668 0.094444 O\n0.764722 0.161203 0.878151 O\n0.760119 0.869283 0.625104 O\n0.903952 0.608754 0.867882 O\n0.912351 0.382832 0.606473 O\n0.581109 0.148391 0.399468 O\n0.769667 0.643365 0.372357 O\n0.595693 0.891852 0.136866 O\n0.734567 0.347708 0.127362 O\n0.569859 0.604882 0.901578 O\n0.421399 0.118332 0.905556 O\n0.602463 0.398214 0.625901 O\n0.387566 0.885685 0.620696 O\n0.260119 0.130717 0.374896 O\n0.412351 0.617168 0.393527 O\n0.264722 0.838797 0.121849 O\n0.403952 0.391246 0.132118 O\n0.095693 0.108148 0.863134 O\n0.234567 0.652292 0.872638 O\n0.269667 0.356635 0.627643 O\n0.081109 0.851609 0.600532 O\n0.102463 0.601786 0.374099 O\n0.069859 0.395118 0.098422 O\n",
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"elements": [
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],
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"formula_full": "Li8 Mn10 Fe4 O24",
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"energy": -351.8258447,
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"updated_at": "2021-11-28T01:37:53.530000Z",
"spacegroup": 4
},
{
"id": "mp-849568",
"created_at": "2022-09-04T14:46:14.668406Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.216779 0.000000 0.000000\n-4.106403 7.844515 0.000000\n-4.035642 -2.752464 11.672586\nLi Mn B O\n10 12 12 36\ndirect\n0.298806 0.593862 0.308985 Li\n0.533506 0.837291 0.553898 Li\n0.922062 0.899718 0.196964 Li\n0.777795 0.077334 0.802840 Li\n0.676104 0.391545 0.374547 Li\n0.428121 0.135244 0.123071 Li\n0.167510 0.884658 0.867647 Li\n0.912379 0.639400 0.618226 Li\n0.665030 0.646841 0.950263 Li\n0.419055 0.408467 0.702766 Li\n0.786862 0.802800 0.402695 Mn\n0.503473 0.521726 0.159626 Mn\n0.102570 0.720297 0.090317 Mn\n0.344853 0.977198 0.341417 Mn\n0.017796 0.032879 0.657209 Mn\n0.247573 0.271891 0.915242 Mn\n0.903993 0.248400 0.250525 Mn\n0.132265 0.477328 0.501067 Mn\n0.644023 0.001145 0.001361 Mn\n0.375666 0.740080 0.750975 Mn\n0.855890 0.468383 0.843557 Mn\n0.578215 0.228765 0.587200 Mn\n0.510778 0.519271 0.501113 B\n0.554866 0.881347 0.209497 B\n0.289571 0.624426 0.954493 B\n0.195893 0.860475 0.541711 B\n0.034593 0.373461 0.711891 B\n0.962549 0.625930 0.297122 B\n0.699340 0.374216 0.036024 B\n0.784464 0.122923 0.454173 B\n0.263680 0.250393 0.251100 B\n0.998192 0.984194 0.997313 B\n0.750571 0.748067 0.750233 B\n0.456488 0.133639 0.795085 B\n0.713781 0.960903 0.176528 O\n0.266348 0.491977 0.010530 O\n0.538441 0.748032 0.271454 O\n0.752305 0.969448 0.497083 O\n0.175300 0.351887 0.237435 O\n0.393220 0.596536 0.471677 O\n0.633103 0.825638 0.717264 O\n0.408639 0.925324 0.184641 O\n0.453818 0.715842 0.926562 O\n0.122491 0.701477 0.263469 O\n0.194544 0.452904 0.679513 O\n0.365211 0.952512 0.518862 O\n0.941634 0.204599 0.422092 O\n0.853768 0.459454 0.996594 O\n0.164211 0.717761 0.589907 O\n0.995819 0.225697 0.756247 O\n0.682910 0.237506 0.088650 O\n0.922045 0.480847 0.342267 O\n0.422087 0.986252 0.838048 O\n0.934421 0.842045 0.048177 O\n0.881383 0.057243 0.956896 O\n0.138151 0.669869 0.923635 O\n0.839195 0.700135 0.281708 O\n0.907504 0.443370 0.700747 O\n0.055007 0.914252 0.519954 O\n0.568475 0.435367 0.022422 O\n0.652780 0.183310 0.446181 O\n0.442462 0.310027 0.233276 O\n0.678484 0.578231 0.472638 O\n0.925793 0.815160 0.730100 O\n0.630027 0.220542 0.770753 O\n0.181792 0.091821 0.280755 O\n0.464794 0.390025 0.561723 O\n0.694697 0.606087 0.801935 O\n0.326223 0.195933 0.772189 O\n0.180526 0.050635 0.983857 O\n",
"nsites": 70,
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"elements": [
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"B",
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],
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"density": 3.165757217312483,
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"volume": 752.3757450744081,
"volume_molar": 6.4727323446399465,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
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"energy": -560.91898541,
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"spacegroup": 1
},
{
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{
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{
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},
{
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"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.190272 14.395351 0.000000\n-3.190272 14.395351 0.000000\n0.000000 0.061833 8.240375\nLi Mn B O\n10 12 12 36\ndirect\n0.744886 0.744886 0.710463 Li\n0.244981 0.244981 0.708078 Li\n0.929267 0.929267 0.657817 Li\n0.429244 0.429244 0.658755 Li\n0.573523 0.573523 0.631012 Li\n0.993728 0.993728 0.210719 Li\n0.495156 0.495156 0.212867 Li\n0.679309 0.679309 0.156598 Li\n0.178910 0.178910 0.161563 Li\n0.323943 0.323943 0.131154 Li\n0.757940 0.251430 0.864310 Mn\n0.251430 0.757940 0.864310 Mn\n0.906312 0.403571 0.822325 Mn\n0.403571 0.906312 0.822325 Mn\n0.591702 0.088930 0.817453 Mn\n0.088930 0.591702 0.817453 Mn\n0.508924 0.000317 0.358960 Mn\n0.000317 0.508924 0.358960 Mn\n0.658476 0.149146 0.322477 Mn\n0.149146 0.658476 0.322477 Mn\n0.847008 0.333249 0.318338 Mn\n0.333249 0.847008 0.318338 Mn\n0.004521 0.492028 0.997037 B\n0.492028 0.004521 0.997037 B\n0.918541 0.918541 0.999954 B\n0.417710 0.417710 0.999103 B\n0.082287 0.082287 0.007688 B\n0.582838 0.582838 0.001545 B\n0.743941 0.252285 0.498967 B\n0.252285 0.743941 0.498967 B\n0.333412 0.333412 0.501997 B\n0.832159 0.832159 0.507429 B\n0.666366 0.666366 0.499282 B\n0.169221 0.169221 0.499405 B\n0.465715 0.465715 0.985724 O\n0.966524 0.966524 0.979758 O\n0.631228 0.631228 0.980512 O\n0.130760 0.130760 0.986830 O\n0.054309 0.054309 0.873774 O\n0.555010 0.555010 0.863466 O\n0.890103 0.890103 0.865279 O\n0.390055 0.390055 0.862176 O\n0.976778 0.477902 0.844278 O\n0.477902 0.976778 0.844278 O\n0.813487 0.813487 0.664272 O\n0.313923 0.313923 0.655782 O\n0.644365 0.644365 0.650927 O\n0.152517 0.152517 0.657310 O\n0.721014 0.220396 0.640470 O\n0.220396 0.721014 0.640470 O\n0.775798 0.314807 0.508402 O\n0.314807 0.775798 0.508402 O\n0.217084 0.217084 0.475236 O\n0.714229 0.714229 0.487919 O\n0.880596 0.880596 0.485765 O\n0.381897 0.381897 0.481779 O\n0.803790 0.803790 0.374547 O\n0.305991 0.305991 0.363797 O\n0.639301 0.639301 0.360882 O\n0.139805 0.139805 0.367180 O\n0.728740 0.223650 0.347739 O\n0.223650 0.728740 0.347739 O\n0.063197 0.063197 0.164051 O\n0.563393 0.563393 0.154910 O\n0.901116 0.901116 0.156625 O\n0.396275 0.396275 0.151567 O\n0.971266 0.468659 0.136432 O\n0.468659 0.971266 0.136432 O\n0.526181 0.064299 0.008014 O\n0.064299 0.526181 0.008014 O\n",
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"formula_full": "Li10 Mn12 B12 O36",
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"updated_at": "2021-11-28T01:34:45.369000Z",
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},
{
"id": "mp-849625",
"created_at": "2022-09-04T14:39:11.673189Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.181608 8.318919 0.000000\n-3.181608 8.318919 0.000000\n0.000000 0.035799 14.283742\nLi Mn B O\n10 12 12 36\ndirect\n0.394938 0.394938 0.009192 Li\n0.420251 0.420251 0.640745 Li\n0.920612 0.920612 0.640324 Li\n0.933849 0.933849 0.350887 Li\n0.433892 0.433892 0.350128 Li\n0.644503 0.644503 0.508809 Li\n0.670248 0.670248 0.140899 Li\n0.170613 0.170613 0.140100 Li\n0.683473 0.683473 0.851284 Li\n0.184243 0.184243 0.849615 Li\n0.065412 0.560439 0.494283 Mn\n0.560439 0.065412 0.494283 Mn\n0.087795 0.591666 0.181868 Mn\n0.591666 0.087795 0.181868 Mn\n0.600326 0.094002 0.824634 Mn\n0.094002 0.600326 0.824634 Mn\n0.310817 0.815194 0.994261 Mn\n0.815194 0.310817 0.994261 Mn\n0.337750 0.842046 0.681825 Mn\n0.842046 0.337750 0.681825 Mn\n0.343901 0.850518 0.324609 Mn\n0.850518 0.343901 0.324609 Mn\n0.001536 0.494155 0.000220 B\n0.494155 0.001536 0.000220 B\n0.750199 0.750199 0.667404 B\n0.253396 0.253396 0.669395 B\n0.750419 0.750419 0.332939 B\n0.251163 0.251163 0.329972 B\n0.251917 0.743688 0.500141 B\n0.743688 0.251917 0.500141 B\n0.500779 0.500779 0.833177 B\n0.000742 0.000742 0.829785 B\n0.501286 0.501286 0.168657 B\n0.002109 0.002109 0.168083 B\n0.266140 0.266140 0.573977 O\n0.755846 0.755846 0.570099 O\n0.261960 0.261960 0.233014 O\n0.759852 0.759852 0.236380 O\n0.817749 0.817749 0.391412 O\n0.318306 0.318306 0.389231 O\n0.819033 0.819033 0.721608 O\n0.320163 0.320163 0.728164 O\n0.089608 0.554057 0.041562 O\n0.554057 0.089608 0.041562 O\n0.924507 0.924507 0.867052 O\n0.424614 0.424614 0.874132 O\n0.925597 0.925597 0.207368 O\n0.425711 0.425711 0.209590 O\n0.175213 0.680020 0.554708 O\n0.680020 0.175213 0.554708 O\n0.740465 0.241439 0.402256 O\n0.241439 0.740465 0.402256 O\n0.014606 0.014606 0.072748 O\n0.507232 0.507232 0.071238 O\n0.510016 0.510016 0.736785 O\n0.011809 0.011809 0.732672 O\n0.568194 0.568194 0.891834 O\n0.067911 0.067911 0.888879 O\n0.569998 0.569998 0.223519 O\n0.069065 0.069065 0.226203 O\n0.340132 0.803301 0.541543 O\n0.803301 0.340132 0.541543 O\n0.673934 0.673934 0.373193 O\n0.175154 0.175154 0.367820 O\n0.674749 0.674749 0.709186 O\n0.176733 0.176733 0.707843 O\n0.925204 0.430167 0.054875 O\n0.430167 0.925204 0.054875 O\n0.491076 0.990740 0.902381 O\n0.990740 0.491076 0.902381 O\n",
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}
]
}