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{
"id": "jvasp-47274",
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{
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"structure_string": "Li2 V1 F6\n1.0\n4.866378 0.002515 -0.003396\n2.431216 4.215546 0.003396\n0.002974 -0.005145 4.419049\nLi V F\n2 1 6\ndirect\n0.333381 0.333262 0.500011 Li\n0.666738 0.666618 0.500011 Li\n0.000060 0.999941 0.000009 V\n0.000080 0.686139 0.245166 F\n0.313833 0.686167 0.754858 F\n0.686259 -0.000041 0.754850 F\n0.313862 0.999920 0.245166 F\n0.686288 0.313712 0.245158 F\n0.000039 0.313741 0.754851 F\n",
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{
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"structure_string": "Fe8 O10 F6\n1.0\n4.522991 -0.004341 -0.024087\n-0.146195 7.428063 0.004680\n-0.200978 -1.862183 7.194057\nFe O F\n8 10 6\ndirect\n0.462981 0.760684 0.743881 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.537019 0.239316 0.256119 Fe\n0.042903 0.888364 0.118900 Fe\n0.027579 0.617244 0.347602 Fe\n0.972421 0.382756 0.652398 Fe\n0.957097 0.111636 0.881100 Fe\n0.200765 0.908364 0.903131 O\n0.213306 0.661493 0.139382 O\n0.304679 0.535740 0.778926 O\n0.298970 0.777601 0.516373 O\n0.307687 0.032419 0.279281 O\n0.695322 0.464260 0.221074 O\n0.692314 0.967581 0.720719 O\n0.786694 0.338507 0.860618 O\n0.799235 0.091636 0.096869 O\n0.701030 0.222399 0.483627 O\n0.192355 0.148985 0.669028 F\n0.796921 0.606815 0.590542 F\n0.807645 0.851015 0.330972 F\n0.725202 0.733375 0.964172 F\n0.274799 0.266625 0.035828 F\n0.203079 0.393185 0.409458 F\n",
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"structure_string": "Mn8 O12 F4\n1.0\n5.348280 -0.000000 -2.396014\n0.000000 6.236247 0.000000\n0.029602 -0.000000 7.233185\nMn O F\n8 12 4\ndirect\n0.011972 0.000000 0.000000 Mn\n0.488028 0.000000 0.000000 Mn\n0.490368 0.000000 0.480737 Mn\n0.750000 0.500000 0.000000 Mn\n0.009631 0.000000 0.519263 Mn\n0.250000 0.500000 0.000000 Mn\n0.750000 0.500000 0.500000 Mn\n0.250000 0.500000 0.500000 Mn\n0.750000 0.805620 0.500000 O\n0.250000 0.805620 0.500000 O\n0.593522 0.500000 0.687044 O\n0.906478 0.500000 0.312956 O\n0.154563 0.000000 0.809126 O\n0.750000 0.194380 0.500000 O\n0.250000 0.194380 0.500000 O\n-0.001050 0.695905 -0.000000 O\n0.501050 0.304095 0.000000 O\n-0.001050 0.304095 -0.000000 O\n0.345436 0.000000 0.190874 O\n0.501050 0.695905 0.000000 O\n0.652434 0.000000 0.804867 F\n0.847565 0.000000 0.195133 F\n0.396517 0.500000 0.293034 F\n0.103483 0.500000 0.706965 F\n",
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{
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"structure_string": "Si4 Ni4 N8\n1.0\n5.151596 -0.000000 0.000000\n0.000000 6.305590 0.000000\n0.000000 -0.000000 4.960361\nSi Ni N\n4 4 8\ndirect\n0.573796 0.375680 0.005568 Si\n0.426204 0.624320 0.505568 Si\n0.926205 0.875680 0.505568 Si\n0.073796 0.124320 0.005568 Si\n0.570239 0.876379 0.001676 Ni\n0.429761 0.123621 0.501676 Ni\n0.929762 0.376379 0.501676 Ni\n0.070239 0.623621 0.001676 Ni\n0.560212 0.400006 0.356978 N\n0.439789 0.599994 0.856978 N\n0.939789 0.900006 0.856978 N\n0.060211 0.099994 0.356978 N\n0.602886 0.847851 0.405777 N\n0.397114 0.152149 0.905777 N\n0.897115 0.347851 0.905777 N\n0.102886 0.652149 0.405777 N\n",
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"created_at": "2022-09-04T14:37:16.178274Z",
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"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
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{
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"structure_string": "K1 Li6 Ta1 O6\n1.0\n5.222864 0.002401 -1.031268\n-1.255257 5.069778 -1.031268\n0.001878 0.002401 5.323703\nK Li Ta O\n1 6 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.344323 -0.000000 0.655676 Li\n-0.000000 0.655677 0.344323 Li\n0.344322 0.655677 -0.000000 Li\n0.000000 0.344323 0.655676 Li\n0.655677 -0.000000 0.344322 Li\n0.655676 0.344323 -0.000001 Li\n0.000000 0.000000 0.000000 Ta\n0.272672 0.914734 0.272672 O\n0.272673 0.272672 0.914733 O\n0.727327 0.085266 0.727327 O\n0.727327 0.727328 0.085266 O\n0.085266 0.727328 0.727327 O\n0.914733 0.272672 0.272672 O\n",
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"structure_string": "Co2 H12 Se4 O16\n1.0\n6.400488 0.000000 -2.841972\n0.000000 6.718449 0.000000\n-0.056635 0.000000 7.988902\nCo H Se O\n2 12 4 16\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.254489 0.508296 0.239841 H\n0.754490 0.991704 0.739841 H\n0.745512 0.491704 0.760159 H\n0.245511 0.008296 0.260159 H\n0.246654 0.773548 0.639966 H\n0.746654 0.726452 0.139966 H\n0.753347 0.226452 0.360035 H\n0.253347 0.273548 0.860035 H\n0.123148 0.826174 0.425169 H\n0.623149 0.673826 0.925169 H\n0.876853 0.173826 0.574831 H\n0.376852 0.326174 0.074831 H\n0.941215 0.217984 0.112314 Se\n0.441216 0.282016 0.612314 Se\n0.558785 0.717984 0.387687 Se\n0.058786 0.782016 0.887687 Se\n0.804316 0.284070 0.488525 O\n0.695684 0.784070 0.011475 O\n0.195685 0.715930 0.511475 O\n0.113253 0.035791 0.280120 O\n0.613254 0.464209 0.780121 O\n0.886748 0.964209 0.719880 O\n0.386747 0.535791 0.219880 O\n0.532168 0.072033 0.737577 O\n0.967834 0.572033 0.762424 O\n0.467833 0.927967 0.262424 O\n0.722849 0.171249 0.154042 O\n0.222849 0.328751 0.654042 O\n0.277152 0.828751 0.845958 O\n0.777152 0.671249 0.345958 O\n0.032167 0.427967 0.237577 O\n0.304317 0.215930 0.988525 O\n",
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{
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"structure_string": "Cr1 Co5 O12\n1.0\n2.437888 4.234718 0.001702\n-2.461462 4.236134 0.000850\n0.002477 0.004302 8.737255\nCr Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.166600 0.666798 0.500000 Co\n0.666708 0.666585 -0.000000 Co\n0.333293 0.333414 -0.000000 Co\n0.833401 0.333200 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n-0.000006 0.329190 0.892211 O\n0.329044 -0.000000 0.107897 O\n0.670816 0.329191 0.107788 O\n0.833049 0.666665 0.605727 O\n0.166397 -0.000001 0.605895 O\n0.166952 0.333333 0.394272 O\n0.500285 0.666666 0.394272 O\n0.670957 -0.000001 0.892102 O\n0.329185 0.670807 0.892211 O\n0.000006 0.670808 0.107788 O\n0.499715 0.333333 0.605727 O\n0.833604 -0.000001 0.394104 O\n",
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"structure_string": "Li4 Co2 O2 F6\n1.0\n4.511267 2.716372 0.147366\n-4.511267 2.716372 -0.147366\n-0.077829 0.000000 5.751316\nLi Co O F\n4 2 2 6\ndirect\n0.285659 0.692586 0.679115 Li\n0.307414 0.714340 0.179114 Li\n0.625664 0.350617 0.865900 Li\n0.649383 0.374336 0.365900 Li\n0.056314 0.088728 0.520863 Co\n0.911272 0.943685 0.020862 Co\n0.937496 0.177420 0.791031 O\n0.822580 0.062503 0.291031 O\n0.492316 0.656573 0.924313 F\n0.343427 0.507684 0.424313 F\n0.415372 0.096898 0.610881 F\n0.909176 0.659176 0.607901 F\n0.340823 0.090824 0.107900 F\n0.903102 0.584627 0.110881 F\n",
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"volume_molar": 6.065963705186462,
"formula_full": "Li4 Co2 O2 F6",
"formula_reduced": "Li2CoOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.7554421782142858,
"spacegroup": 9
}
]
}