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{
"id": "jvasp-103766",
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{
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{
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"structure_string": "Li1 Mn5 O7 F1\n1.0\n5.216659 -0.005037 2.874534\n1.695799 4.933338 2.874534\n-0.007064 -0.005037 5.956210\nLi Mn O F\n1 5 7 1\ndirect\n0.763449 0.763447 0.763446 Li\n0.377223 0.377222 0.377222 Mn\n0.986494 0.986492 0.986491 Mn\n0.367361 0.876097 0.367360 Mn\n0.367362 0.367360 0.876096 Mn\n0.876098 0.367360 0.367360 Mn\n0.175208 0.617592 0.617591 O\n0.617593 0.617592 0.175207 O\n0.133938 0.133937 0.576845 O\n0.121165 0.121165 0.121165 O\n0.576845 0.133937 0.133937 O\n0.133938 0.576845 0.133937 O\n0.617593 0.175207 0.617592 O\n0.635744 0.635743 0.635742 F\n",
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{
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"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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"structure_string": "Li16 Fe2 O10 F2\n1.0\n5.544615 0.000000 0.000000\n-2.772308 4.801777 0.000000\n-0.000000 -0.000000 10.827450\nLi Fe O F\n16 2 10 2\ndirect\n0.972850 0.686265 0.776083 Li\n0.713414 0.027149 0.776083 Li\n0.666666 0.333334 0.430298 Li\n0.666666 0.333334 0.918347 Li\n0.388580 0.016335 0.623076 Li\n0.686264 0.713415 0.276083 Li\n0.286585 0.972852 0.276083 Li\n0.627754 0.611420 0.623076 Li\n0.611419 0.983665 0.123076 Li\n0.313735 0.286586 0.776083 Li\n0.333333 0.666667 0.930299 Li\n0.333333 0.666667 0.418347 Li\n0.027149 0.313735 0.276083 Li\n0.983664 0.372245 0.623076 Li\n0.016335 0.627755 0.123076 Li\n0.372245 0.388581 0.123076 Li\n0.000000 0.000000 0.493780 Fe\n0.000000 0.000000 0.993780 Fe\n0.673405 0.998671 0.949777 O\n0.666666 0.333334 0.713694 O\n0.674734 0.673406 0.449777 O\n0.326594 0.001329 0.449777 O\n0.325265 0.326595 0.949777 O\n0.998670 0.325265 0.449777 O\n0.000000 0.000000 0.175900 O\n0.333333 0.666667 0.213694 O\n0.001329 0.674735 0.949777 O\n0.000000 0.000000 0.675900 O\n0.333333 0.666667 0.706878 F\n0.666666 0.333334 0.206878 F\n",
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{
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"structure_string": "Li8 Mn1 O5 F1\n1.0\n5.261840 0.009645 -0.006318\n-2.137986 4.819287 0.009325\n-2.484537 -1.189485 5.063509\nLi Mn O F\n8 1 5 1\ndirect\n0.243442 0.470970 0.359016 Li\n0.122575 0.229395 0.653989 Li\n0.406001 0.886085 0.643481 Li\n0.710059 0.359517 0.008161 Li\n0.318639 0.674875 0.975808 Li\n0.578462 0.097769 0.347622 Li\n0.901859 0.795154 0.369414 Li\n0.757486 0.520037 0.653313 Li\n0.955631 0.966269 0.977690 Mn\n0.491964 0.577607 0.759280 O\n0.870227 0.108804 0.236722 O\n0.167683 0.777052 0.232434 O\n0.813148 0.204505 0.752879 O\n0.114778 0.885947 0.753918 O\n0.548041 0.446022 0.276277 F\n",
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{
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"structure_string": "Zr1 Fe1 F6\n1.0\n4.764845 0.120148 3.100937\n1.742792 4.436312 3.100938\n0.171599 0.120148 5.682439\nZr Fe F\n1 1 6\ndirect\n0.499999 0.500000 0.500001 Zr\n0.000000 0.000000 0.000000 Fe\n0.749715 0.378123 0.125690 F\n0.621876 0.874311 0.250285 F\n0.125688 0.749716 0.378124 F\n0.874310 0.250284 0.621878 F\n0.250283 0.621877 0.874312 F\n0.378123 0.125689 0.749717 F\n",
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"density": 3.753084587657061,
"density_atomic": 0.06926117815822679,
"volume": 115.50482121057836,
"volume_molar": 8.694828647359206,
"formula_full": "Zr1 Fe1 F6",
"formula_reduced": "ZrFeF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.6021689618749999,
"spacegroup": 148
}
]
}