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{
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.984118 0.162177 0.063894\n2.102378 4.238428 1.060668\n-0.097805 -0.072352 7.411483\nZn H C O\n1 6 5 4\ndirect\n0.859134 0.420269 0.262069 Zn\n0.351703 0.768420 0.609554 H\n0.006945 0.072168 0.656451 H\n0.918156 0.575620 0.824132 H\n0.429951 0.151763 0.747417 H\n0.123836 0.708212 0.941838 H\n0.614742 0.282857 0.886040 H\n0.956181 0.802260 0.478724 C\n0.118605 0.822371 0.644154 C\n0.128094 0.596891 0.825853 C\n0.403472 0.265226 0.865325 C\n0.404265 0.036180 0.039079 C\n-0.006119 0.524313 0.473292 O\n0.787375 0.049852 0.353770 O\n0.234167 0.128875 0.163050 O\n0.595533 0.739933 0.051750 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.885842 0.207391 -0.089895\n1.446823 4.436020 0.287816\n-0.666265 0.015568 8.326923\nZn H C O\n1 6 5 4\ndirect\n0.966844 0.738697 0.754514 Zn\n-0.002822 0.366586 0.370063 H\n0.447870 0.351169 0.439564 H\n0.283491 0.907346 0.206283 H\n0.093058 0.456514 0.084884 H\n0.728406 0.907672 0.274477 H\n0.537846 0.448838 0.145649 H\n0.322547 -0.011763 0.537953 C\n0.287794 0.210376 0.395849 C\n0.435067 0.055957 0.245591 C\n0.383624 0.299530 0.109128 C\n0.511910 0.186592 0.950588 C\n0.064015 0.061696 0.627419 O\n0.610495 0.740121 0.564913 O\n0.739468 0.909473 0.950143 O\n0.407674 0.370628 0.823421 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.331670 0.000553 0.652302\n1.914625 4.419074 1.051339\n0.164967 -0.175734 7.493478\nZn H C O\n1 6 5 4\ndirect\n0.518107 0.279592 0.724520 Zn\n0.219836 0.630682 0.405074 H\n0.978795 0.025993 0.394373 H\n0.456491 0.110732 0.173247 H\n0.896611 0.565930 0.234817 H\n0.211047 -0.028441 0.088192 H\n0.650265 0.447557 0.133512 H\n0.424226 0.874688 0.523674 C\n0.235373 0.851491 0.380295 C\n0.397744 0.911561 0.185103 C\n0.712189 0.642591 0.132841 C\n0.908896 0.685366 0.948280 C\n0.607104 0.645256 0.626772 O\n0.398507 0.141825 0.529162 O\n0.868548 0.945228 0.858466 O\n0.128898 0.439477 0.900603 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.559007 -0.043636 -0.292331\n-2.009738 4.217329 -0.790581\n0.245524 0.029155 7.481586\nZn H C O\n1 6 5 4\ndirect\n0.772871 0.679069 0.746637 Zn\n0.710134 0.217887 0.412106 H\n0.462270 0.801992 0.330409 H\n0.140277 0.223644 0.274130 H\n0.398051 0.444258 0.036702 H\n0.130092 0.889152 0.120848 H\n0.721499 0.542509 0.204524 H\n0.274667 0.034292 0.536711 C\n0.458617 0.034204 0.372616 C\n0.293535 0.110953 0.215365 C\n0.527547 0.339225 0.109501 C\n0.692125 0.212790 0.965775 C\n0.347630 0.288370 0.653470 O\n0.032671 0.769695 0.545559 O\n0.622027 0.915921 0.932497 O\n0.894049 0.406803 0.881859 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.843174 0.252421 0.097928\n1.229012 4.364785 0.373578\n-0.705440 0.145444 8.480967\nZn H C O\n1 6 5 4\ndirect\n0.833778 0.840366 0.757269 Zn\n-0.099136 0.486251 0.375732 H\n0.357707 0.464774 0.431433 H\n0.154544 0.019022 0.216905 H\n0.006786 0.582719 0.093543 H\n0.608438 0.004910 0.273419 H\n0.465973 0.548147 0.138935 H\n0.214819 0.100660 0.541174 C\n0.186877 0.324030 0.396777 C\n0.321350 0.163609 0.248865 C\n0.287268 0.409884 0.111326 C\n0.394151 0.291805 0.953713 C\n-0.044982 0.174673 0.631933 O\n0.500497 0.850966 0.568060 O\n0.617525 0.010525 0.952799 O\n0.279147 0.476179 0.827048 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.607267 -0.225306 -1.100287\n-1.919357 4.137696 -0.078208\n-0.381842 0.172862 8.069545\nZn H C O\n1 6 5 4\ndirect\n0.108885 0.444704 0.244551 Zn\n0.607601 0.845693 0.601621 H\n0.609489 0.170758 0.719807 H\n0.068374 0.450568 0.638371 H\n0.261717 0.362930 0.930628 H\n0.062725 0.761585 0.761375 H\n0.629001 0.572669 0.868300 H\n0.252380 -0.000989 0.468627 C\n0.449216 0.937015 0.635952 C\n0.227469 0.677684 0.728337 C\n0.424447 0.597140 0.893935 C\n0.568719 0.865827 0.043459 C\n0.017486 0.758760 0.359025 O\n0.331705 0.301188 0.446831 O\n0.822517 0.133955 0.037476 O\n0.440976 0.834566 0.165332 O\n",
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{
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"structure_string": "Zn2 H12 Se4 O16\n1.0\n-7.132204 -0.156367 0.000000\n-2.939864 7.233296 0.000000\n0.000000 0.000000 -6.853746\nZn H Se O\n2 12 4 16\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.879165 0.917749 0.344035 H\n0.762023 0.740301 0.522716 H\n0.737976 0.759699 0.022716 H\n0.736650 0.369851 0.787228 H\n0.620833 0.582251 0.844035 H\n0.763349 0.130149 0.287228 H\n0.236650 0.869851 0.712773 H\n0.379166 0.417749 0.155965 H\n0.263349 0.630149 0.212772 H\n0.262023 0.240301 0.977284 H\n0.237976 0.259699 0.477284 H\n0.120834 0.082251 0.655965 H\n0.051690 0.609896 0.733427 Se\n0.551690 0.109896 0.766574 Se\n0.948309 0.390104 0.266574 Se\n0.448309 0.890104 0.233427 Se\n0.192563 -0.000298 0.763414 O\n0.104226 0.243653 0.458742 O\n0.395774 0.256347 0.958742 O\n0.307437 0.500298 0.263414 O\n0.261555 0.655122 0.678004 O\n0.462103 0.245694 0.567502 O\n0.238443 0.844879 0.178004 O\n0.537896 0.754306 0.432499 O\n0.738444 0.344878 0.321997 O\n0.692562 0.499702 0.736586 O\n0.604225 0.743653 0.041259 O\n0.895773 0.756347 0.541259 O\n0.807437 0.000297 0.236586 O\n0.962102 0.745694 0.932499 O\n0.761555 0.155122 0.821997 O\n0.037897 0.254306 0.067502 O\n",
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{
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"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
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],
"chemical_system": "C-H-N-S-Zn",
"density": 1.9756131892482107,
"density_atomic": 0.09201628370657385,
"volume": 412.97038382006724,
"volume_molar": 6.544646792304399,
"formula_full": "Zn2 H16 C4 S4 N12",
"formula_reduced": "ZnH8C2(SN3)2",
"formula_anonymous": "AB2C2D6E8",
"energy_above_hull": 4.360972099999999,
"spacegroup": 14
}
]
}