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{
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{
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"updated_at": "2022-09-04T14:38:14.121174Z",
"structure_string": "Li8 H6 Cl2 O6\n1.0\n0.000000 5.352658 -0.068893\n7.300702 0.000000 0.000000\n0.000000 -0.390596 -6.130747\nLi H Cl O\n8 6 2 6\ndirect\n0.069679 0.750000 0.916117 Li\n0.930321 0.250000 0.083883 Li\n0.395820 0.750000 0.666388 Li\n0.604180 0.250000 0.333612 Li\n0.649200 0.516212 0.855478 Li\n0.350799 0.016212 0.144522 Li\n0.350799 0.483788 0.144522 Li\n0.649200 0.983788 0.855478 Li\n0.813685 0.957094 0.240026 H\n0.186315 0.457094 0.759974 H\n0.186315 0.042906 0.759974 H\n0.813685 0.542906 0.240026 H\n0.159185 0.250000 0.393009 H\n0.840815 0.750000 0.606991 H\n0.168741 0.750000 0.321517 Cl\n0.831258 0.250000 0.678483 Cl\n0.753202 0.750000 0.742929 O\n0.246797 0.250000 0.257071 O\n0.286995 0.547385 0.842207 O\n0.713004 0.047385 0.157793 O\n0.713004 0.452615 0.157793 O\n0.286995 0.952615 0.842207 O\n",
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"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
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"structure_string": "Y2 Bi6 F30\n1.0\n10.879633 -1.867396 0.000000\n-2.789955 5.374752 0.000000\n0.000000 0.000000 11.319720\nY Bi F\n2 6 30\ndirect\n0.830792 0.523462 0.250000 Y\n0.502540 0.476536 0.750000 Y\n0.166667 -0.000000 0.500000 Bi\n0.478222 0.887553 0.447214 Bi\n0.855109 0.112446 0.552786 Bi\n0.166667 -0.000000 0.000000 Bi\n0.478222 0.887553 0.052786 Bi\n0.855109 0.112446 0.947214 Bi\n0.634036 0.310444 0.129699 F\n0.911769 0.380987 0.116713 F\n0.254399 0.361173 0.406276 F\n0.634036 0.310444 0.370301 F\n0.911769 0.380987 0.383287 F\n0.078935 0.638826 0.593724 F\n0.394318 0.175010 0.957179 F\n0.699296 0.689554 0.629699 F\n0.107024 0.166422 0.874104 F\n0.254399 0.361173 0.093724 F\n0.676375 0.159796 0.916819 F\n0.226309 0.833577 0.125896 F\n0.421562 0.619011 0.616713 F\n0.699296 0.689554 0.870301 F\n0.656957 0.840203 0.416819 F\n0.078935 0.638826 0.906276 F\n0.939014 0.824988 0.457179 F\n0.656957 0.840203 0.083181 F\n0.226309 0.833577 0.374104 F\n0.676375 0.159796 0.583181 F\n0.394318 0.175010 0.542821 F\n0.107024 0.166422 0.625896 F\n0.879314 0.206107 0.750000 F\n0.452510 0.058902 0.750000 F\n0.268759 0.063478 0.750000 F\n0.880823 0.941097 0.250000 F\n0.454018 0.793891 0.250000 F\n0.064573 0.936521 0.250000 F\n0.421562 0.619011 0.883287 F\n0.939014 0.824988 0.042821 F\n",
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"structure_string": "Al2 Mo6 F30\n1.0\n9.888766 0.192386 0.000000\n-1.537760 5.482995 0.000000\n0.000000 0.000000 9.790576\nAl Mo F\n2 6 30\ndirect\n0.906543 0.446458 0.250000 Al\n0.426791 0.553544 0.750000 Al\n0.166667 0.000000 0.500000 Mo\n0.505200 0.021431 0.454391 Mo\n0.828133 0.978571 0.545609 Mo\n0.166667 0.000000 0.000000 Mo\n0.505200 0.021431 0.045609 Mo\n0.828133 0.978571 0.954391 Mo\n0.500756 0.327198 0.109105 F\n0.882284 0.248040 0.109373 F\n0.200106 0.280649 0.397805 F\n0.500756 0.327198 0.390895 F\n0.882284 0.248040 0.390627 F\n0.133228 0.719352 0.602196 F\n0.363941 0.118244 0.912567 F\n0.832578 0.672804 0.609105 F\n0.026624 0.126532 0.883895 F\n0.200106 0.280649 0.102195 F\n0.686587 0.189914 0.944080 F\n0.306710 0.873469 0.116105 F\n0.451050 0.751961 0.609373 F\n0.832578 0.672804 0.890896 F\n0.646747 0.810088 0.444080 F\n0.133228 0.719352 0.897805 F\n0.969393 0.881758 0.412567 F\n0.646747 0.810088 0.055920 F\n0.306710 0.873469 0.383895 F\n0.686587 0.189914 0.555920 F\n0.363941 0.118244 0.587434 F\n0.026624 0.126532 0.616105 F\n0.770166 0.000724 0.750000 F\n0.561666 0.427935 0.750000 F\n0.259234 0.400931 0.750000 F\n0.771669 0.572067 0.250000 F\n0.563168 0.999278 0.250000 F\n0.074099 0.599070 0.250000 F\n0.451050 0.751961 0.890627 F\n0.969393 0.881758 0.087434 F\n",
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"created_at": "2022-09-04T14:38:15.932884Z",
"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mn-O",
"density": 2.790798430585365,
"density_atomic": 0.07510804136519816,
"volume": 292.91137939583996,
"volume_molar": 8.017970713306873,
"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy_above_hull": 0.7987698321708465,
"spacegroup": 11
}
]
}