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{
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{
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{
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"structure_string": "Zn1 H20 C12 O4\n1.0\n4.242405 0.114887 0.308543\n2.102713 4.578030 0.275099\n-0.402718 0.731882 15.861889\nZn H C O\n1 20 12 4\ndirect\n0.243696 0.915765 0.858967 Zn\n0.230470 0.361237 0.511937 H\n0.366660 0.517313 0.648532 H\n0.632880 0.547295 0.074926 H\n0.116952 0.426593 0.185895 H\n0.550132 0.315636 0.218592 H\n0.106263 0.182206 0.351063 H\n0.566379 0.032795 0.354577 H\n0.213255 0.866577 0.506003 H\n0.668096 0.710666 0.486164 H\n0.245067 0.598330 0.026889 H\n0.813442 0.362871 0.618954 H\n0.369171 0.073872 0.066260 H\n0.793008 -0.008493 0.100519 H\n0.166477 0.925008 0.215727 H\n0.625193 0.772641 0.224391 H\n0.131699 0.680299 0.369093 H\n0.588584 0.514498 0.353197 H\n0.365994 0.022346 0.651153 H\n0.812496 0.860323 0.616153 H\n0.678813 0.204715 0.484858 H\n0.720757 0.351021 0.958946 C\n0.514178 0.431736 0.041230 C\n0.521177 0.166365 0.096924 C\n0.382541 0.239760 0.186927 C\n0.379125 -0.030649 0.238009 C\n0.350413 0.990127 0.333818 C\n0.568186 0.342629 0.612418 C\n0.430367 0.682469 0.475869 C\n0.473223 0.385265 0.518895 C\n0.614732 0.037682 0.652027 C\n0.732636 -0.003404 0.742388 C\n0.370610 0.705165 0.380767 C\n0.654122 0.536746 0.895422 O\n0.511593 0.116247 0.801010 O\n0.063106 -0.144874 0.755105 O\n0.976379 0.089310 0.958977 O\n",
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{
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.593207 -0.190341 1.130152\n-0.293051 5.854484 1.670779\n0.014021 -0.034117 7.148473\nMg H C O\n2 4 6 8\ndirect\n0.336093 0.142048 0.596092 Mg\n0.064401 0.212487 0.115880 Mg\n0.455521 0.677339 0.650010 H\n0.298896 0.834765 0.031764 H\n0.792987 0.601517 0.534481 H\n0.622159 0.694397 0.060965 H\n0.425002 0.757558 0.138609 C\n0.669771 0.636879 0.673443 C\n0.527298 0.927327 0.233390 C\n0.246078 0.546713 0.289189 C\n0.626100 0.411232 0.836509 C\n0.829243 0.851262 0.684378 C\n0.392944 0.278036 0.857659 O\n0.802343 0.359402 0.942144 O\n0.319662 0.463387 0.451438 O\n0.722210 0.039826 0.623368 O\n0.792707 0.936918 0.235286 O\n0.068433 0.849416 0.736952 O\n0.342949 0.054889 0.306388 O\n0.040448 0.459840 0.239343 O\n",
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{
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"structure_string": "Li1 Co3 O1 F5\n1.0\n4.380752 0.033304 2.475518\n-1.328147 4.717421 -2.551913\n-0.069701 0.057940 5.134928\nLi Co O F\n1 3 1 5\ndirect\n0.138673 0.434276 0.164944 Li\n0.364883 0.023582 0.346217 Co\n0.642375 0.957286 0.625657 Co\n0.829845 0.556294 0.874356 Co\n0.578432 0.760225 0.240891 O\n0.073661 0.255258 0.445306 F\n0.254897 0.765083 0.934934 F\n0.761882 0.243357 0.047005 F\n0.421331 0.266562 0.769623 F\n0.934015 0.738072 0.551074 F\n",
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"structure_string": "Ti1 H10 C6 O4\n1.0\n4.887312 -0.106809 0.032836\n1.889750 5.712987 1.681233\n-0.043366 0.215934 6.771230\nTi H C O\n1 10 6 4\ndirect\n0.656470 0.192550 0.290577 Ti\n0.223785 0.461776 0.708520 H\n0.717833 0.096186 0.910653 H\n0.499918 0.676883 0.841043 H\n0.181178 0.881377 0.869406 H\n0.896467 0.678196 0.702122 H\n0.918157 0.504024 0.394954 H\n0.725832 0.355840 0.590843 H\n0.531893 0.596282 0.369759 H\n0.958556 0.864159 0.118986 H\n0.579638 0.900378 0.109251 H\n0.744815 -0.007173 0.075630 C\n0.727004 0.444997 0.423128 C\n0.077827 0.447664 0.003383 C\n0.268196 0.929481 0.560574 C\n0.277160 0.765748 0.775824 C\n0.109786 0.590394 0.786141 C\n0.851241 0.395811 0.041784 O\n0.051904 0.990560 0.432348 O\n0.485914 0.006642 0.518681 O\n0.295618 0.377118 0.141819 O\n",
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"structure_string": "H8 C8 S2 O2\n1.0\n5.104123 0.037714 -0.065639\n-0.611062 6.129087 -1.835010\n0.141011 -0.028691 6.555091\nH C S O\n8 8 2 2\ndirect\n0.326593 0.171742 0.985468 H\n0.609886 0.309653 0.427053 H\n0.566079 0.043169 0.264653 H\n0.378506 0.439102 0.146365 H\n0.326599 0.671730 0.485439 H\n0.609900 0.809713 0.927023 H\n0.566070 0.543208 0.764679 H\n0.378492 0.939099 0.646319 H\n0.846519 0.240832 0.148967 C\n0.846516 0.740809 0.648929 C\n0.351776 0.768251 0.653622 C\n0.590985 0.714212 0.758778 C\n0.590984 0.214189 0.258796 C\n0.351777 0.268250 0.153654 C\n0.101388 0.245137 0.270608 C\n0.101387 0.745139 0.770576 C\n0.087977 0.228096 0.514508 S\n0.087975 0.728105 0.014478 S\n0.856044 0.750860 0.464086 O\n0.856052 0.250949 0.964148 O\n",
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"structure_string": "H6 C10 S2 O1\n1.0\n3.889310 -0.024173 -0.071021\n1.318838 5.327402 0.888266\n-0.174356 -0.087545 9.660729\nH C S O\n6 10 2 1\ndirect\n0.094070 0.728959 0.986840 H\n0.500615 0.102886 0.174688 H\n0.509386 0.866375 0.821462 H\n0.752673 0.076486 0.433215 H\n0.254900 0.898136 0.564021 H\n0.719960 0.660780 0.060822 H\n0.992113 0.383615 0.945579 C\n0.996970 0.573554 0.044488 C\n0.783820 0.478827 0.813198 C\n0.534372 0.508633 0.567673 C\n0.202150 0.479024 0.183745 C\n0.427238 0.729573 0.623038 C\n0.566421 0.712538 0.761422 C\n0.434078 0.253394 0.235795 C\n0.568085 0.240403 0.375256 C\n0.445299 0.456713 0.431338 C\n0.810332 0.279252 0.689342 S\n0.158872 0.678384 0.307844 S\n0.161297 0.161238 0.971995 O\n",
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"updated_at": "2022-09-04T14:36:51.237015Z",
"structure_string": "In2 Cu1 Se3 Br1\n1.0\n5.297484 -0.010121 -2.260409\n-1.074294 5.210191 -2.367785\n0.026828 0.003878 7.096945\nIn Cu Se Br\n2 1 3 1\ndirect\n0.254044 0.760208 0.468098 In\n0.964979 0.024697 0.009051 In\n0.549979 0.457577 0.030730 Cu\n0.825093 0.877352 0.257133 Se\n0.405795 0.350200 0.263558 Se\n0.630420 0.161200 0.724860 Se\n0.119689 0.618770 0.746569 Br\n",
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{
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"created_at": "2022-09-04T14:36:51.507477Z",
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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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{
"id": "jvasp-103810",
"created_at": "2022-09-04T14:36:51.322417Z",
"updated_at": "2022-09-04T14:36:51.322438Z",
"structure_string": "H14 C16 N2 O2\n1.0\n3.901879 0.003666 -0.232060\n-0.484716 8.118676 -3.385422\n-0.028163 0.007034 9.539286\nH C N O\n14 16 2 2\ndirect\n0.872640 0.658795 0.249428 H\n0.753920 0.961930 0.874288 H\n0.753929 0.461932 0.374287 H\n0.319554 0.824242 0.337011 H\n0.205663 0.630809 0.460956 H\n0.205661 0.130809 0.960959 H\n0.566256 0.971451 0.252822 H\n0.319546 0.324241 0.837012 H\n0.127560 0.090669 0.175904 H\n0.127559 0.590664 0.675898 H\n0.179811 0.264893 0.350208 H\n0.179796 0.764888 0.850202 H\n0.872639 0.158793 0.749430 H\n0.566257 0.471450 0.752822 H\n0.604347 0.005898 0.535495 C\n0.669273 0.930634 0.754821 C\n0.669279 0.430635 0.254821 C\n0.735137 0.040524 0.685582 C\n0.735137 0.540525 0.185581 C\n0.469284 0.783787 0.675989 C\n0.469289 0.283789 0.175990 C\n0.604342 0.505899 0.035495 C\n0.591901 0.639649 0.975559 C\n0.359785 0.244827 0.023450 C\n0.425100 0.854016 0.453481 C\n0.425097 0.354016 0.953482 C\n0.591914 0.139649 0.475561 C\n0.317673 0.182272 0.256294 C\n0.317667 0.682268 0.756291 C\n0.359786 0.744826 0.523448 C\n0.540726 0.591822 0.822096 N\n0.540733 0.091823 0.322097 N\n0.594290 0.788111 0.063766 O\n0.594313 0.288111 0.563768 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4630300345035314,
"density_atomic": 0.11249177431026405,
"volume": 302.2443214934494,
"volume_molar": 5.353405435130133,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
"energy_above_hull": 5.4335609852941165,
"spacegroup": 1
}
]
}