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{
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{
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"structure_string": "Li5 Mn5 Ni2 O12\n1.0\n5.071262 0.125712 -0.080530\n2.326780 4.507725 0.080530\n-0.595247 0.950408 9.590300\nLi Mn Ni O\n5 5 2 12\ndirect\n0.175724 0.651652 0.508642 Li\n0.305976 0.866017 0.986085 Li\n0.651650 0.175725 0.991358 Li\n0.866015 0.305978 0.513915 Li\n0.921615 0.921617 0.750000 Li\n0.072914 0.072915 0.250000 Mn\n0.986832 0.526453 0.990983 Mn\n0.526452 0.986834 0.509017 Mn\n0.412723 0.412723 0.250000 Mn\n0.579842 0.579843 0.750000 Mn\n0.748614 0.748615 0.250000 Ni\n0.254239 0.254241 0.750000 Ni\n0.804198 0.022465 0.382853 O\n0.933387 0.255440 0.867374 O\n0.255439 0.933389 0.632626 O\n0.178525 0.323831 0.381801 O\n0.323830 0.178526 0.118199 O\n0.297207 0.552340 0.867827 O\n0.552339 0.297208 0.632173 O\n0.429002 0.718279 0.357475 O\n0.718278 0.429003 0.142525 O\n0.632911 0.849807 0.876237 O\n0.849805 0.632912 0.623763 O\n0.022465 0.804199 0.117147 O\n",
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{
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"structure_string": "Li4 Al2 Co2 O8\n1.0\n3.729439 3.749539 0.000000\n-3.729439 3.749539 0.000000\n0.000000 0.000000 6.303716\nLi Al Co O\n4 2 2 8\ndirect\n0.314312 0.685689 0.500000 Li\n0.182148 0.182148 0.750000 Li\n0.817852 0.817852 0.250000 Li\n0.685689 0.314312 0.000000 Li\n0.323905 0.676095 0.000000 Al\n0.676095 0.323905 0.500000 Al\n0.825906 0.825906 0.750000 Co\n0.174094 0.174094 0.250000 Co\n0.197901 0.817923 0.232576 O\n0.182078 0.802099 0.767425 O\n0.295849 0.339392 0.009827 O\n0.660608 0.704151 0.990174 O\n0.339392 0.295849 0.490174 O\n0.704151 0.660608 0.509827 O\n0.802099 0.182078 0.732576 O\n0.817923 0.197901 0.267424 O\n",
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{
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"structure_string": "Zr6 Tl4 O2 F24\n1.0\n7.247334 -0.028820 8.212552\n3.085982 6.557545 8.212552\n-0.045615 -0.028820 10.952980\nZr Tl O F\n6 4 2 24\ndirect\n0.576145 0.029651 0.576144 Zr\n0.576144 0.576144 0.029651 Zr\n0.029652 0.576144 0.576144 Zr\n0.970349 0.423855 0.423856 Zr\n0.423856 0.970348 0.423856 Zr\n0.423856 0.423855 0.970349 Zr\n0.000000 0.000000 0.000000 Tl\n0.138244 0.138244 0.138244 Tl\n0.861756 0.861756 0.861756 Tl\n0.500000 0.500000 0.500000 Tl\n0.712552 0.712551 0.712552 O\n0.287448 0.287448 0.287448 O\n0.000000 0.351753 0.648246 F\n0.706303 0.706303 0.371070 F\n0.706304 0.371070 0.706303 F\n0.371071 0.706303 0.706303 F\n0.628930 0.293696 0.293697 F\n0.293697 0.293696 0.628929 F\n0.293697 0.628929 0.293697 F\n0.910758 0.910758 0.403114 F\n0.403114 0.910758 0.910758 F\n0.596886 0.089242 0.089242 F\n0.351754 0.648246 0.000000 F\n0.089242 0.089242 0.596886 F\n0.650947 0.650947 0.081294 F\n0.650947 0.081294 0.650947 F\n0.081294 0.650947 0.650947 F\n0.918706 0.349053 0.349053 F\n0.910758 0.403114 0.910758 F\n0.349053 0.918705 0.349053 F\n0.351754 0.000000 0.648246 F\n0.000000 0.648246 0.351754 F\n0.648246 0.351753 0.000000 F\n0.648246 0.000000 0.351754 F\n0.089242 0.596886 0.089242 F\n0.349053 0.349053 0.918706 F\n",
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{
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"created_at": "2022-09-04T14:38:16.024267Z",
"updated_at": "2022-09-04T14:38:16.024296Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.810225 1.638833 4.656959\n-2.810225 4.936901 -0.007213\n-2.810225 -1.638833 -4.656959\nLi Fe Co O\n2 2 2 8\ndirect\n0.749999 0.124959 0.625039 Li\n0.249999 0.875040 0.374958 Li\n0.500000 0.499999 -0.000001 Fe\n-0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.525080 0.734291 0.790789 O\n0.974918 0.734290 0.240625 O\n0.974603 0.288389 0.237005 O\n0.525395 0.737599 0.237005 O\n0.474603 0.262401 0.762993 O\n0.025395 0.711610 0.762993 O\n0.025080 0.265709 0.759373 O\n0.474918 0.265708 0.209208 O\n",
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{
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"structure_string": "Li6 Al4 Fe2 O12\n1.0\n5.308021 0.000691 0.024174\n-0.022888 5.783076 0.002908\n-1.120111 -0.106198 7.695421\nLi Al Fe O\n6 4 2 12\ndirect\n0.177718 0.842532 0.094142 Li\n0.346782 0.663161 0.419826 Li\n0.502309 0.833268 0.744375 Li\n0.497691 0.166732 0.255625 Li\n0.653218 0.336839 0.580174 Li\n0.822281 0.157468 0.905858 Li\n0.176089 0.167651 0.588161 Al\n0.657533 0.672544 0.078323 Al\n0.342467 0.327456 0.921677 Al\n0.823910 0.832350 0.411839 Al\n0.007644 0.330065 0.246406 Fe\n0.992355 0.669935 0.753594 Fe\n0.827542 0.816258 0.924841 O\n0.976011 0.666595 0.251333 O\n0.172458 0.183742 0.075159 O\n0.145547 0.850599 0.578904 O\n0.311700 0.323745 0.424702 O\n0.529851 0.829600 0.247068 O\n0.343228 0.644698 0.921861 O\n0.656771 0.355302 0.078139 O\n0.470148 0.170400 0.752932 O\n0.688299 0.676256 0.575298 O\n0.854453 0.149401 0.421096 O\n0.023988 0.333405 0.748667 O\n",
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"structure_string": "Li4 V4 Fe4 O16\n1.0\n0.000000 5.880536 0.000021\n5.880510 0.000000 0.000000\n0.000000 -0.000041 -8.186840\nLi V Fe O\n4 4 4 16\ndirect\n0.759098 0.999997 0.750000 Li\n0.240903 0.999997 0.250000 Li\n0.000000 0.759094 0.000000 Li\n0.000000 0.240901 0.500000 Li\n0.500000 0.774063 0.000000 V\n0.774067 0.499997 0.749999 V\n0.225934 0.499997 0.250001 V\n0.500000 0.225931 0.500000 V\n0.253864 0.253863 0.874999 Fe\n0.746137 0.253863 0.125001 Fe\n0.253868 0.746131 0.625001 Fe\n0.746133 0.746131 0.374999 Fe\n0.023595 0.268918 0.243516 O\n0.976406 0.268918 0.756485 O\n0.510561 0.266762 0.732437 O\n0.489440 0.266762 0.267563 O\n0.266765 0.489436 0.482436 O\n0.733235 0.489436 0.517564 O\n0.266765 0.510558 0.017564 O\n0.268921 0.976401 0.993515 O\n0.489438 0.733232 0.232437 O\n0.510563 0.733232 0.767563 O\n0.023594 0.731075 0.256485 O\n0.976407 0.731075 0.743515 O\n0.731079 0.023593 0.493513 O\n0.731080 0.976401 0.006485 O\n0.733236 0.510558 0.982436 O\n0.268922 0.023593 0.506487 O\n",
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{
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"structure_string": "Li3 Mn3 Si1 O8\n1.0\n0.000000 5.215427 0.055437\n5.592011 0.000000 0.000000\n0.000000 -2.029956 -4.913195\nLi Mn Si O\n3 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n-0.000001 0.244075 0.499999 Li\n-0.000001 0.755925 0.499999 Li\n0.500000 0.249548 -0.000000 Mn\n0.500000 0.750452 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 0.000000 0.499999 Si\n0.311199 0.000000 0.733413 O\n0.721934 0.236945 0.702104 O\n0.261427 0.500000 0.786719 O\n0.278065 0.236945 0.297894 O\n0.721934 0.763055 0.702104 O\n0.688801 0.000000 0.266586 O\n0.738572 0.500000 0.213279 O\n0.278065 0.763055 0.297894 O\n",
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"volume_molar": 5.7275652027661375,
"formula_full": "Li3 Mn3 Si1 O8",
"formula_reduced": "Li3Mn3SiO8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.9404312216091952,
"spacegroup": 10
}
]
}