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{
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"structure_string": "Li6 Ni4 O2 F10\n1.0\n9.004689 -0.002168 3.375038\n7.745048 4.587331 1.677763\n0.003062 -0.011155 5.052802\nLi Ni O F\n6 4 2 10\ndirect\n0.571477 0.571478 0.928522 Li\n0.165977 0.165979 0.834022 Li\n0.928523 0.928522 0.571477 Li\n0.500000 0.500000 0.500000 Li\n0.834023 0.834022 0.165977 Li\n0.250000 0.250000 0.250000 Li\n0.672880 0.672880 0.327119 Ni\n0.000000 0.000000 0.000000 Ni\n0.327120 0.327120 0.672880 Ni\n0.750000 0.750000 0.749999 Ni\n0.510253 0.989747 0.510252 O\n0.989747 0.510253 0.989747 O\n0.354477 0.811635 0.678853 F\n0.920001 0.415433 0.582177 F\n0.415434 0.920000 0.082388 F\n0.678853 0.155035 0.354477 F\n0.242694 0.757307 0.242693 F\n0.811635 0.354477 0.155035 F\n0.155034 0.678854 0.811634 F\n0.757306 0.242694 0.757307 F\n0.582177 0.082389 0.920001 F\n0.082389 0.582178 0.415433 F\n",
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"structure_string": "Li2 Co2 P4 O14\n1.0\n6.119144 0.023011 0.443103\n0.679033 5.630615 2.433019\n0.050953 0.005644 6.621808\nLi Co P O\n2 2 4 14\ndirect\n0.016040 0.712858 0.822384 Li\n0.983958 0.287142 0.177616 Li\n0.637481 0.087084 0.788994 Co\n0.362517 0.912916 0.211007 Co\n0.595733 0.651661 0.654662 P\n0.874212 0.782268 0.235775 P\n0.125786 0.217732 0.764225 P\n0.404266 0.348339 0.345338 P\n0.613155 0.213430 0.474915 O\n0.042393 0.937973 0.252395 O\n0.787994 0.638988 0.477672 O\n0.212004 0.361012 0.522328 O\n0.037947 0.391260 0.862927 O\n0.962052 0.608740 0.137073 O\n0.319127 0.225521 0.211862 O\n0.680872 0.774479 0.788138 O\n0.386844 0.786570 0.525086 O\n0.333529 0.040281 0.883635 O\n0.423134 0.606041 0.195431 O\n0.576865 0.393959 0.804569 O\n0.957606 0.062027 0.747605 O\n0.666469 0.959719 0.116365 O\n",
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{
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"structure_string": "Sr6 B4 O12\n1.0\n6.681831 -0.033637 0.549812\n0.503672 6.662906 0.549812\n-0.036460 -0.033637 6.704315\nSr B O\n6 4 12\ndirect\n0.605045 0.894955 0.250000 Sr\n0.894955 0.249999 0.605045 Sr\n0.394955 0.105045 0.749999 Sr\n0.750000 0.394955 0.105045 Sr\n0.105045 0.750000 0.394954 Sr\n0.250000 0.605045 0.894954 Sr\n0.384040 0.384040 0.384039 B\n0.115960 0.115960 0.115960 B\n0.884039 0.884039 0.884039 B\n0.615960 0.615960 0.615960 B\n0.772596 0.604192 0.466553 O\n0.466553 0.772596 0.604191 O\n0.604192 0.466553 0.772596 O\n0.727403 0.033446 0.895807 O\n0.104192 0.272596 0.966553 O\n0.966554 0.104191 0.272596 O\n0.533446 0.227403 0.395808 O\n0.395808 0.533446 0.227403 O\n0.227403 0.395808 0.533446 O\n0.895808 0.727404 0.033446 O\n0.033446 0.895808 0.727403 O\n0.272596 0.966554 0.104191 O\n",
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{
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"created_at": "2022-09-04T14:38:47.491116Z",
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.348879 0.000000 0.000000\n-0.000000 4.280854 1.976298\n-0.000000 0.308808 7.113990\nLi Fe P O\n2 2 4 14\ndirect\n0.515534 0.680416 0.787522 Li\n0.015534 0.319583 0.212478 Li\n0.157874 0.718193 0.727823 Fe\n0.657875 0.281806 0.272177 Fe\n0.812469 0.563233 0.551408 P\n0.208903 0.936460 0.005825 P\n0.708903 0.063540 0.994175 P\n0.312469 0.436767 0.448592 P\n0.473005 0.311759 0.414928 O\n0.174372 0.204626 0.480291 O\n0.831050 0.438982 0.387311 O\n0.056255 0.773567 0.978139 O\n0.271075 0.760972 0.242330 O\n0.771075 0.239028 0.757670 O\n0.973005 0.688241 0.585073 O\n0.331050 0.561017 0.612689 O\n0.674373 0.795373 0.519709 O\n0.832993 0.109680 0.138462 O\n0.332993 0.890319 0.861538 O\n0.673680 0.729778 0.022754 O\n0.556255 0.226432 0.021861 O\n0.173679 0.270221 -0.022754 O\n",
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
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"structure_string": "Ho6 B14 Mo2\n1.0\n8.129703 0.008274 0.000000\n-7.392346 3.383098 0.000000\n0.000000 0.000000 9.429721\nHo B Mo\n6 14 2\ndirect\n0.255904 0.744096 0.250000 Ho\n0.744095 0.255903 0.750000 Ho\n0.606692 0.393306 0.060495 Ho\n0.393306 0.606693 0.939505 Ho\n0.393306 0.606693 0.560495 Ho\n0.606692 0.393306 0.439505 Ho\n0.955312 0.044686 0.750000 B\n0.044687 0.955314 0.250000 B\n0.865071 0.134926 0.352907 B\n0.134927 0.865073 0.647093 B\n0.134927 0.865073 0.852907 B\n0.865071 0.134926 0.147093 B\n0.772649 0.227349 0.466634 B\n0.772649 0.227349 0.033366 B\n0.227349 0.772650 0.966634 B\n0.980499 0.019499 0.408141 B\n0.019500 0.980500 0.591859 B\n0.019500 0.980500 0.908141 B\n0.980499 0.019499 0.091859 B\n0.227349 0.772650 0.533366 B\n0.446420 0.553579 0.250000 Mo\n0.553578 0.446420 0.750000 Mo\n",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
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{
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"structure_string": "Er14 Te4 Au4\n1.0\n8.930016 0.008684 2.225525\n8.040275 3.885775 2.225525\n-0.003912 -0.000898 17.030755\nEr Te Au\n14 4 4\ndirect\n0.001351 0.001350 0.666345 Er\n0.000000 0.000000 0.000000 Er\n0.500001 0.499999 0.500000 Er\n0.221431 0.221429 0.194037 Er\n0.425256 0.425253 0.171775 Er\n0.574747 0.574744 0.828226 Er\n0.662378 0.662375 0.018441 Er\n0.778572 0.778568 0.805964 Er\n0.810224 0.810220 0.319666 Er\n0.189779 0.189777 0.680335 Er\n0.823969 0.823965 0.531425 Er\n0.176034 0.176032 0.468575 Er\n0.998652 0.998647 0.333656 Er\n0.337625 0.337622 0.981560 Er\n0.066129 0.066129 0.150368 Te\n0.933874 0.933868 0.849633 Te\n0.365629 0.365627 0.662741 Te\n0.634373 0.634370 0.337260 Te\n0.381604 0.381602 0.399929 Au\n0.169911 0.169909 0.889359 Au\n0.830092 0.830088 0.110642 Au\n0.618399 0.618395 0.600072 Au\n",
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"created_at": "2022-09-04T14:38:46.436419Z",
"updated_at": "2022-09-04T14:38:46.436454Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.859938 -0.000080 -0.405746\n-2.429851 4.232613 0.202710\n-0.804827 -0.000443 9.889351\nLi Mn Co O\n4 4 2 12\ndirect\n0.586222 0.327629 0.740402 Li\n0.741366 0.327533 0.259573 Li\n0.258636 0.672467 0.740427 Li\n0.413780 0.672372 0.259597 Li\n0.839061 0.678117 0.500004 Mn\n0.666695 0.333354 -0.000006 Mn\n0.333304 0.666646 0.000005 Mn\n0.160938 0.321882 0.499996 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.129351 0.657986 0.395064 O\n0.964125 0.660887 0.893220 O\n0.870649 0.342014 0.604937 O\n0.471355 0.342001 0.395056 O\n0.303210 0.339058 0.893255 O\n0.211167 0.000020 0.610414 O\n0.788833 -0.000020 0.389585 O\n0.625642 -0.000026 0.892820 O\n0.374359 0.000027 0.107178 O\n0.528645 0.657997 0.604944 O\n0.696790 0.660942 0.106743 O\n0.035875 0.339114 0.106777 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.580941898266966,
"density_atomic": 0.10888814347037491,
"volume": 202.04219944282104,
"volume_molar": 5.530575293203009,
"formula_full": "Li4 Mn4 Co2 O12",
"formula_reduced": "Li2Mn2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.8693587620689653,
"spacegroup": 12
}
]
}