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{
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"structure_string": "Mn8 O4 F12\n1.0\n4.885741 -0.000000 0.000000\n0.000000 6.150604 0.000000\n0.000000 0.000000 10.425498\nMn O F\n8 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.515757 0.250000 0.240479 Mn\n0.015757 0.749999 0.259522 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.984243 0.250000 0.740479 Mn\n0.484243 0.749999 0.759522 Mn\n0.345830 0.749999 0.577975 O\n0.845830 0.250000 0.922025 O\n0.154170 0.749999 0.077975 O\n0.654170 0.250000 0.422025 O\n0.229928 0.987936 0.838144 F\n0.254061 0.250000 0.090452 F\n0.770072 0.012063 0.161856 F\n0.770072 0.487937 0.161856 F\n0.270072 0.512063 0.338144 F\n0.270072 0.987936 0.338144 F\n0.754061 0.749999 0.409548 F\n0.245939 0.250000 0.590452 F\n0.729928 0.012063 0.661856 F\n0.729928 0.487937 0.661856 F\n0.229928 0.512063 0.838144 F\n0.745939 0.749999 0.909548 F\n",
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
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{
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"created_at": "2022-09-04T14:38:35.209533Z",
"updated_at": "2022-09-04T14:38:35.209561Z",
"structure_string": "Ag4 C4 S4 N4\n1.0\n3.908398 0.000000 0.000000\n0.000000 7.109360 0.000000\n0.000000 -0.000000 11.274518\nAg C S N\n4 4 4 4\ndirect\n0.500000 0.336003 0.633730 Ag\n0.000000 0.836003 0.866271 Ag\n0.500000 0.663997 0.366271 Ag\n0.000000 0.163997 0.133730 Ag\n0.000000 0.360133 0.869507 C\n0.000000 0.639867 0.130493 C\n0.500000 0.139867 0.369507 C\n0.500000 0.860133 0.630493 C\n0.000000 0.492256 0.749333 S\n0.500000 0.007744 0.249333 S\n0.500000 0.992256 0.750668 S\n0.000000 0.507744 0.250667 S\n0.000000 0.262931 0.953843 N\n0.500000 0.237069 0.453843 N\n0.500000 0.762931 0.546157 N\n0.000000 0.737069 0.046157 N\n",
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{
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"structure_string": "H18 C16 N2\n1.0\n5.260260 -0.023842 -1.056874\n-1.461076 6.735197 -1.960450\n-0.355180 -0.035289 8.934371\nH C N\n18 16 2\ndirect\n0.582699 0.359713 0.261419 H\n0.727836 0.069615 0.118191 H\n0.314316 0.538746 0.644874 H\n0.314356 0.538729 0.144871 H\n0.452554 0.244772 0.001855 H\n0.452565 0.244803 0.501881 H\n0.820832 0.799957 0.263557 H\n0.820738 0.799961 0.763506 H\n0.374013 0.943779 0.789782 H\n0.727791 0.069638 0.618197 H\n0.641204 0.607781 0.005185 H\n0.641149 0.607745 0.505147 H\n0.180560 0.937683 0.597817 H\n0.180646 0.937685 0.097850 H\n0.071342 0.668132 0.279110 H\n0.071248 0.668137 0.779097 H\n0.582705 0.359752 0.761447 H\n0.374077 0.943807 0.289829 H\n0.856659 0.171488 0.734735 C\n0.856686 0.171473 0.234731 C\n0.774984 0.335103 0.813588 C\n0.774982 0.335079 0.313572 C\n0.973274 0.754315 0.708193 C\n0.973351 0.754320 0.208225 C\n0.100182 0.132623 0.802008 C\n0.100216 0.132628 0.302019 C\n0.260899 0.269659 0.448577 C\n0.934366 0.469811 0.464703 C\n0.260890 0.269642 0.948563 C\n0.184377 0.437944 0.028777 C\n0.184356 0.437952 0.528777 C\n0.174317 0.943905 0.721480 C\n0.174382 0.943917 0.221511 C\n0.934392 0.469822 0.964718 C\n0.839898 0.626248 0.042483 N\n0.839846 0.626229 0.542452 N\n",
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{
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"updated_at": "2022-09-04T14:37:57.078337Z",
"structure_string": "W2 S2 Cl8\n1.0\n5.965910 0.167321 -1.065265\n1.417494 7.046093 -0.079845\n0.356041 1.623137 7.470708\nW S Cl\n2 2 8\ndirect\n0.850875 0.757848 0.781865 W\n0.149124 0.242152 0.218137 W\n0.613999 0.035328 0.706454 S\n0.386001 -0.035328 0.293547 S\n0.179900 0.832737 0.896129 Cl\n-0.000805 0.738216 0.522054 Cl\n0.804348 0.654258 0.085509 Cl\n0.625197 0.555784 0.710794 Cl\n0.374802 0.444215 0.289208 Cl\n0.195652 0.345741 0.914492 Cl\n0.000804 0.261784 0.477946 Cl\n0.820099 0.167263 0.103872 Cl\n",
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{
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"created_at": "2022-09-04T14:38:31.643123Z",
"updated_at": "2022-09-04T14:38:31.643149Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
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"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.298310 0.000000 0.000000\n0.000000 6.495611 0.000000\n0.000000 0.000000 7.656219\nCd Cu Si S\n2 4 2 8\ndirect\n0.126991 0.652239 0.000000 Cd\n0.626991 0.347761 0.500000 Cd\n0.130512 0.175780 0.748353 Cu\n0.630512 0.824220 0.751647 Cu\n0.130512 0.175780 0.251647 Cu\n0.630512 0.824220 0.248353 Cu\n0.122914 0.680507 0.500000 Si\n0.622914 0.319493 0.000000 Si\n0.032688 0.359357 0.500000 S\n0.464907 0.707922 0.500000 S\n0.964907 0.292078 0.000000 S\n0.495738 0.159492 0.224194 S\n0.495738 0.159492 0.775806 S\n0.995738 0.840508 0.724194 S\n0.532689 0.640643 0.000000 S\n0.995738 0.840508 0.275806 S\n",
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"structure_string": "H6 C12 S4 N2 O2\n1.0\n4.590250 0.043249 0.539146\n1.846374 7.021522 2.394235\n0.139998 0.008705 9.760758\nH C S N O\n6 12 4 2 2\ndirect\n0.527480 0.480654 0.280104 H\n0.527481 0.980653 0.780104 H\n0.855521 0.302881 0.097937 H\n0.855522 0.802880 0.597937 H\n0.857082 0.882492 0.082630 H\n0.857084 0.382492 0.582630 H\n0.618740 0.928122 0.303883 C\n0.618741 0.428122 0.803883 C\n0.900128 0.768469 0.297622 C\n0.900129 0.268468 0.797622 C\n0.221066 0.148296 0.604511 C\n0.221064 0.648296 0.104511 C\n0.526703 0.478446 0.933523 C\n0.646460 0.914153 0.571544 C\n0.646459 0.414153 0.071544 C\n0.474518 0.009254 0.668634 C\n0.474516 0.509255 0.168634 C\n0.526703 0.978446 0.433523 C\n0.413686 0.539753 0.656448 S\n0.413686 0.039754 0.156448 S\n0.195409 0.661995 0.925774 S\n0.195409 0.161996 0.425773 S\n0.994979 0.773016 0.157008 N\n0.994980 0.273016 0.657008 N\n0.024258 0.145411 0.904334 O\n0.024256 0.645411 0.404334 O\n",
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"structure_string": "Sb8 Au4\n1.0\n6.790863 0.000000 -0.000000\n0.000000 6.790863 0.000000\n0.000000 -0.000000 6.790863\nSb Au\n8 4\ndirect\n0.375942 0.124058 0.875942 Sb\n0.124058 0.875942 0.375942 Sb\n0.875942 0.375942 0.124058 Sb\n0.624058 0.624058 0.624058 Sb\n0.375942 0.375942 0.375942 Sb\n0.124058 0.624058 0.875942 Sb\n0.875942 0.124058 0.624058 Sb\n0.624058 0.875942 0.124058 Sb\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "U4 Ga12 Fe1\n1.0\n6.985796 0.000026 -2.469746\n-3.492933 6.049969 -2.469899\n0.000098 -0.000033 7.409501\nU Ga Fe\n4 12 1\ndirect\n0.999996 0.000002 0.499994 U\n-0.000004 0.500019 0.999987 U\n0.500020 0.500007 0.500011 U\n0.499990 0.000001 -0.000002 U\n0.750012 0.499994 0.250004 Ga\n0.282957 0.282985 1.000000 Ga\n0.499990 0.249998 0.750001 Ga\n0.250024 0.750020 0.499996 Ga\n0.499996 0.750014 0.250022 Ga\n0.250009 0.500007 0.749985 Ga\n0.716991 0.717008 0.000013 Ga\n0.717050 0.000022 0.717057 Ga\n0.000007 0.717009 0.716994 Ga\n0.000008 0.282984 0.282961 Ga\n0.749989 0.249980 0.499986 Ga\n0.282982 0.000002 0.282995 Ga\n0.999997 0.999959 -0.000001 Fe\n",
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"structure_string": "Na8 Co4 O12\n1.0\n5.364022 0.000000 0.000000\n-2.682011 5.229156 -0.000000\n0.000000 0.000000 11.163544\nNa Co O\n8 4 12\ndirect\n0.039602 0.079205 0.145203 Na\n0.367267 0.734534 0.076752 Na\n0.132733 0.265467 0.576751 Na\n0.460398 0.920796 0.645202 Na\n0.539602 0.079205 0.354797 Na\n0.867267 0.734534 0.423248 Na\n0.960398 0.920796 0.854797 Na\n0.632733 0.265467 0.923248 Na\n0.744325 0.488652 0.156256 Co\n0.755674 0.511348 0.656256 Co\n0.244326 0.488652 0.343744 Co\n0.255675 0.511348 0.843743 Co\n0.656279 0.312559 0.531852 O\n0.049742 0.599485 0.250000 O\n0.343721 0.687442 0.468147 O\n0.077053 0.154106 0.356565 O\n0.156280 0.312559 0.968147 O\n0.422947 0.845894 0.856565 O\n0.549742 0.599485 0.250000 O\n0.450258 0.400516 0.750000 O\n0.843721 0.687442 0.031852 O\n0.922947 0.845894 0.643435 O\n0.577053 0.154106 0.143435 O\n0.950258 0.400516 0.750000 O\n",
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"created_at": "2022-09-04T14:38:44.294835Z",
"updated_at": "2022-09-04T14:38:44.294869Z",
"structure_string": "Li4 Ce4 Si8\n1.0\n3.862310 0.000000 0.000000\n0.000000 7.719610 0.000000\n-0.000000 0.000000 10.501925\nLi Ce Si\n4 4 8\ndirect\n0.250000 0.993527 0.392872 Li\n0.250000 0.493527 0.107128 Li\n0.750000 0.006473 0.607129 Li\n0.750000 0.506473 0.892872 Li\n0.250000 0.136656 0.865456 Ce\n0.250000 0.636656 0.634545 Ce\n0.750000 0.863344 0.134545 Ce\n0.750000 0.363344 0.365455 Ce\n0.250000 0.231441 0.570701 Si\n0.250000 0.731441 0.929300 Si\n0.750000 0.768559 0.429299 Si\n0.750000 0.268559 0.070701 Si\n0.250000 0.663275 0.317300 Si\n0.250000 0.163275 0.182701 Si\n0.750000 0.336725 0.682701 Si\n0.750000 0.836725 0.817300 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Si"
],
"chemical_system": "Ce-Li-Si",
"density": 4.3110318455398255,
"density_atomic": 0.05109855060061644,
"volume": 313.12042732983076,
"volume_molar": 11.785345551322449,
"formula_full": "Li4 Ce4 Si8",
"formula_reduced": "LiCeSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.135978175,
"spacegroup": 62
}
]
}