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{
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{
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"structure_string": "Ti1 H8 C5 O4\n1.0\n5.221229 0.109486 -0.218201\n-0.834961 5.416460 -1.253609\n0.019245 -0.085337 6.099277\nTi H C O\n1 8 5 4\ndirect\n0.048553 0.113197 0.864565 Ti\n0.266063 0.080338 0.260674 H\n0.124613 0.783942 0.091848 H\n0.450165 0.446272 0.911268 H\n0.422381 0.927006 0.014467 H\n0.225211 0.498324 0.701539 H\n0.470363 0.564597 0.392129 H\n0.675253 0.710683 0.222388 H\n0.418644 0.246238 0.633210 H\n0.314115 0.358122 0.764192 C\n0.237629 0.961247 0.088599 C\n0.800001 0.376084 0.290290 C\n0.811478 0.785960 0.563138 C\n0.672403 0.610742 0.357165 C\n0.691835 0.921004 0.713633 O\n0.880601 0.328589 0.082412 O\n0.823131 0.243366 0.421272 O\n0.060112 0.814236 0.589833 O\n",
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{
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"created_at": "2022-09-04T14:36:56.672224Z",
"updated_at": "2022-09-04T14:36:56.672242Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.899813 -0.017654 -0.655557\n-0.682333 6.788775 -2.233653\n-0.121746 -0.207251 10.969320\nTi H C O\n1 24 13 4\ndirect\n0.478775 0.587605 0.883875 Ti\n0.962537 0.813497 0.540670 H\n0.310015 0.527589 0.633115 H\n0.202561 0.762161 0.727608 H\n0.488061 0.673376 0.137283 H\n0.137031 0.613612 0.052039 H\n0.861368 0.864953 0.395308 H\n0.023706 0.532134 0.718339 H\n0.511907 0.082737 0.514981 H\n0.865290 0.172020 0.574357 H\n0.877730 0.034492 0.751893 H\n0.524752 0.930410 0.696290 H\n0.346646 0.417383 0.054171 H\n0.004600 0.187318 0.373110 H\n0.698671 0.091082 0.258071 H\n0.415024 0.713032 0.514892 H\n0.419928 0.682878 0.349732 H\n-0.004274 0.510446 0.329872 H\n0.140777 0.992106 0.167859 H\n0.684127 0.418617 0.219913 H\n0.062884 0.119474 0.973633 H\n0.789093 0.244280 0.042467 H\n0.770848 0.479370 0.513026 H\n0.463240 0.367913 0.402920 H\n0.241050 0.244470 0.197974 H\n0.549220 0.682918 0.440529 C\n0.643853 0.476897 0.421119 C\n0.806966 0.407867 0.308867 C\n0.909153 0.118722 0.036400 C\n0.060593 0.134167 0.173953 C\n0.886033 0.196626 0.282443 C\n0.726135 0.928326 0.974475 C\n0.706608 0.051603 0.563883 C\n0.786996 0.850957 0.482206 C\n0.586405 0.243102 0.781058 C\n0.224167 0.607845 0.720604 C\n0.346165 0.569440 0.052315 C\n0.676241 0.052143 0.702554 C\n0.767581 0.393758 0.846741 O\n0.831130 0.768719 0.914003 O\n0.470497 0.906664 0.979853 O\n0.334702 0.273133 0.783342 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3409213086061826,
"density_atomic": 0.1160731592039553,
"volume": 361.84075877697666,
"volume_molar": 5.1882285287146646,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744183150793651,
"spacegroup": 1
}
]
}