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"structure_string": "K8 Sn2 O8\n1.0\n6.527295 0.003500 0.006656\n2.522526 6.013369 0.043233\n3.092260 0.575052 9.275091\nK Sn O\n8 2 8\ndirect\n0.590709 0.242184 0.170535 K\n0.409293 0.757816 0.829465 K\n0.513241 0.774421 0.439142 K\n0.486761 0.225578 0.560858 K\n0.239851 0.258979 0.974612 K\n0.760150 0.741021 0.025388 K\n0.962326 0.720597 0.616347 K\n0.037675 0.279402 0.383653 K\n0.154558 0.780225 0.246712 Sn\n0.845443 0.219775 0.753288 Sn\n0.701357 0.469558 0.621343 O\n0.298644 0.530442 0.378657 O\n0.160161 0.031804 0.643102 O\n0.839840 0.968196 0.356898 O\n0.650575 0.028775 0.807430 O\n0.349426 0.971225 0.192570 O\n0.842898 0.365702 0.915568 O\n0.157104 0.634298 0.084432 O\n",
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{
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"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.332507 -0.000000 0.000000\n0.000000 5.413865 0.000000\n-0.000000 -0.000000 12.595249\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 -0.000363 0.645676 Sr\n-0.000000 0.000363 0.354324 Sr\n0.500000 0.500362 0.645676 Sr\n0.500000 0.499637 0.354324 Sr\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.994414 0.855470 Pb\n0.500000 0.005585 0.144530 Pb\n-0.000000 0.505585 0.855470 Pb\n-0.000000 0.494414 0.144530 Pb\n0.500000 0.555347 0.854066 O\n0.250000 0.250000 0.498876 O\n0.250000 0.749999 0.501124 O\n0.750000 0.250000 0.498876 O\n0.750000 0.749999 0.501124 O\n-0.000000 0.493235 0.680998 O\n-0.000000 0.506764 0.319003 O\n0.500000 0.006764 0.680998 O\n0.500000 0.993235 0.319003 O\n-0.000000 0.944651 0.854066 O\n-0.000000 0.055348 0.145934 O\n0.500000 0.444652 0.145934 O\n",
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"structure_string": "Sm6 Ge10\n1.0\n5.577359 -0.000095 1.860263\n2.788559 7.011356 0.930133\n-0.001480 0.000002 9.297806\nSm Ge\n6 10\ndirect\n0.249388 0.501197 0.500007 Sm\n0.666079 0.986354 0.663070 Sm\n0.999405 0.001180 -0.000004 Sm\n0.579145 0.486358 0.836920 Sm\n0.347561 0.986351 0.336933 Sm\n0.934488 0.486358 0.163073 Sm\n0.388547 0.687995 0.135893 Ge\n0.923497 0.687961 0.864070 Ge\n0.916273 0.826356 0.325587 Ge\n0.037615 0.187944 0.635947 Ge\n0.491844 0.326366 0.174409 Ge\n0.448593 0.102782 0.000017 Ge\n0.257406 0.826334 0.674425 Ge\n0.774414 0.187975 0.364081 Ge\n0.181824 0.326337 0.825586 Ge\n0.698624 0.602748 0.499982 Ge\n",
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"structure_string": "S6 N6 Cl6\n1.0\n0.000000 5.489216 0.040502\n11.129853 0.000000 0.000000\n0.000000 -0.942670 -5.957864\nS N Cl\n6 6 6\ndirect\n0.948344 0.878562 0.779590 S\n0.051656 0.378562 0.220410 S\n0.051656 0.121438 0.220410 S\n0.948344 0.621438 0.779590 S\n0.121633 0.750000 0.183449 S\n0.878367 0.250000 0.816551 S\n0.116180 0.250000 0.333022 N\n0.883820 0.750000 0.666978 N\n0.024585 0.630339 0.046672 N\n0.975416 0.130339 0.953327 N\n0.975416 0.369660 0.953327 N\n0.024585 0.869660 0.046672 N\n0.303025 0.925968 0.660497 Cl\n0.696976 0.425968 0.339502 Cl\n0.696976 0.074032 0.339502 Cl\n0.303025 0.574032 0.660497 Cl\n0.509586 0.750000 0.170070 Cl\n0.490415 0.250000 0.829930 Cl\n",
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"created_at": "2022-09-04T14:38:43.589118Z",
"updated_at": "2022-09-04T14:38:43.589149Z",
"structure_string": "Ti1 H26 C14 O4\n1.0\n4.853996 0.061355 0.212739\n1.765758 7.159087 2.207886\n0.171611 0.213997 10.562369\nTi H C O\n1 26 14 4\ndirect\n0.618159 0.363711 0.181904 Ti\n0.385449 0.601297 0.607585 H\n0.477865 0.514436 0.380746 H\n0.531415 0.264009 0.439260 H\n0.706647 0.261909 0.968304 H\n0.338065 0.390807 0.949753 H\n0.530079 0.714364 0.698627 H\n0.192060 0.410509 0.368669 H\n0.520870 0.988724 0.495593 H\n0.177671 0.953405 0.539371 H\n0.197087 0.793089 0.363003 H\n0.542810 0.831409 0.319555 H\n0.819567 0.240050 0.588948 H\n0.616648 0.514655 0.914380 H\n0.199204 0.389917 0.627262 H\n0.254157 0.052364 0.721395 H\n0.560057 0.039472 0.901002 H\n0.586688 0.798825 0.926702 H\n0.671393 0.879640 0.130331 H\n0.105895 0.104964 0.864818 H\n0.983962 0.948169 0.060200 H\n0.827875 0.900633 0.721209 H\n0.642614 0.285353 0.730953 H\n0.946079 0.718687 0.544694 H\n0.815884 0.586257 0.463770 H\n0.999935 0.455093 0.758058 H\n0.103977 0.774771 0.839892 H\n0.844410 0.855730 0.061285 C\n0.980684 0.429414 0.662106 C\n0.712048 0.901001 0.922029 C\n0.930241 0.904368 0.810446 C\n0.051723 0.079310 0.773378 C\n0.821842 0.612691 0.560232 C\n0.853109 0.259491 0.685541 C\n0.014837 0.654166 0.112887 C\n0.383910 0.892418 0.501676 C\n0.521182 0.698316 0.598911 C\n0.205413 0.080074 0.268921 C\n0.422736 0.393996 0.363345 C\n0.552239 0.389446 0.978095 C\n0.337237 0.885832 0.359914 C\n0.931311 0.132372 0.259441 O\n0.874167 0.523778 0.150752 O\n0.281181 0.617514 0.116778 O\n0.363573 0.184395 0.206992 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3990738803083742,
"density_atomic": 0.1238138766027691,
"volume": 363.448760629417,
"volume_molar": 4.863865767906435,
"formula_full": "Ti1 H26 C14 O4",
"formula_reduced": "TiH26(C7O2)2",
"formula_anonymous": "AB4C14D26",
"energy_above_hull": 4.758395385185185,
"spacegroup": 1
}
]
}