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{
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{
"id": "jvasp-101922",
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
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{
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.125313 0.042299 0.260719\n1.888657 4.067729 0.195091\n0.284870 -0.314721 13.852208\nZn H C O\n1 14 9 4\ndirect\n0.030176 0.025371 0.173616 Zn\n0.717681 0.302740 0.580969 H\n0.212070 0.769776 0.860718 H\n0.904942 0.594265 0.861954 H\n0.233572 0.791455 0.672870 H\n0.937080 0.604934 0.671216 H\n0.414866 0.125134 0.576196 H\n0.310469 0.794947 0.488061 H\n0.660237 0.245087 0.937841 H\n0.343152 0.084023 0.944351 H\n0.668503 0.294407 0.760062 H\n0.365649 0.114922 0.760805 H\n0.810146 0.268792 0.405002 H\n0.478849 0.140013 0.385098 H\n0.010106 0.616287 0.480197 H\n0.238546 0.465824 0.044563 C\n0.367541 0.318301 0.943898 C\n0.194513 0.532573 0.857888 C\n0.379017 0.355057 0.762268 C\n0.296075 0.555934 0.485361 C\n0.429347 0.364620 0.578398 C\n0.521794 0.362553 0.395770 C\n0.447870 0.552810 0.301836 C\n0.224422 0.549597 0.671332 C\n0.082303 0.780964 0.053138 O\n0.673076 0.465214 0.228398 O\n0.148695 0.811729 0.300024 O\n0.310685 0.267222 0.115604 O\n",
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{
"id": "jvasp-103925",
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"updated_at": "2022-09-04T14:37:09.154286Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n4.445473 0.127737 0.562585\n1.220690 4.482921 -0.135720\n0.461507 -0.078519 11.227056\nZn H C O\n1 12 8 4\ndirect\n-0.010901 0.033018 0.820749 Zn\n0.022294 0.694655 0.515211 H\n0.817170 0.352840 0.115157 H\n0.503743 0.407575 0.035790 H\n0.415940 0.519492 0.316684 H\n0.105245 0.568110 0.234294 H\n0.211929 0.069449 0.390864 H\n0.699931 0.743218 0.437346 H\n0.613777 0.900503 0.197500 H\n0.300263 0.954198 0.115964 H\n0.831240 0.253826 0.580024 H\n0.493611 0.282391 0.511612 H\n0.897635 0.114602 0.310503 H\n0.849864 0.619928 0.965170 C\n0.654691 0.525290 0.071732 C\n0.457450 0.786890 0.163001 C\n0.258904 0.686058 0.268777 C\n0.862627 0.856638 0.467236 C\n0.672838 0.130471 0.555491 C\n0.498219 0.041854 0.668355 C\n0.057143 0.950007 0.358264 C\n-0.056184 0.463890 0.864181 O\n0.575325 0.054364 0.771969 O\n0.253764 0.958775 0.658018 O\n0.912471 0.870266 0.978470 O\n",
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{
"id": "jvasp-101916",
"created_at": "2022-09-04T14:36:48.165639Z",
"updated_at": "2022-09-04T14:36:48.165649Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.847093 0.126378 0.202827\n1.701621 4.384591 0.131060\n-0.367099 0.207818 12.147636\nZn H C O\n1 12 8 4\ndirect\n0.581274 0.903612 0.181545 Zn\n0.409210 0.615036 0.488582 H\n0.725327 0.646727 0.916541 H\n0.234992 0.777154 0.926135 H\n0.585165 0.644503 0.698049 H\n0.107638 0.725048 0.728827 H\n0.659967 0.143034 0.616118 H\n0.945370 0.671038 0.529240 H\n0.775802 0.168188 0.823355 H\n0.298934 0.246343 0.850521 H\n0.513396 0.092268 0.415941 H\n0.067074 0.130648 0.462684 H\n0.195137 0.202139 0.654869 H\n0.521450 0.414913 0.039076 C\n0.494485 0.564898 0.925301 C\n0.496124 0.358284 0.830660 C\n0.387400 0.534383 0.720251 C\n0.231591 0.492990 0.517893 C\n0.228013 0.265973 0.431507 C\n0.056338 0.399079 0.320951 C\n0.375515 0.324907 0.628030 C\n0.418345 0.584980 0.122580 O\n0.099544 0.216341 0.242176 O\n0.859432 0.690352 0.313454 O\n0.636312 0.119574 0.045211 O\n",
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{
"id": "jvasp-101917",
"created_at": "2022-09-04T14:36:44.244400Z",
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.853920 -0.142091 -0.218260\n-1.699537 4.401783 0.151843\n0.373838 0.213919 12.141012\nZn H C O\n1 12 8 4\ndirect\n0.121654 0.099280 0.830724 Zn\n0.399121 0.442282 0.499909 H\n0.627706 0.325935 0.112396 H\n0.182868 0.290270 0.064787 H\n0.502161 0.398338 0.304386 H\n0.037709 0.340736 0.265231 H\n0.594036 0.921417 0.377628 H\n0.922703 0.366104 0.472391 H\n0.754964 0.867061 0.178140 H\n0.291544 0.812670 0.137067 H\n0.468378 0.973221 0.575022 H\n-0.021771 0.845375 0.565078 H\n0.116760 0.842450 0.346473 H\n0.642667 0.595677 0.970292 C\n0.469419 0.463201 0.080683 C\n0.467650 0.689394 0.166829 C\n0.323240 0.522288 0.277120 C\n0.203607 0.555756 0.479672 C\n0.207247 0.761438 0.574148 C\n0.178761 0.611514 0.688082 C\n0.313140 0.731093 0.369080 C\n0.599094 0.413175 0.891997 O\n0.278990 0.781079 0.771347 O\n0.065404 0.317439 0.694706 O\n0.840377 0.885733 0.962260 O\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.843271 0.171676 0.255119\n1.646673 4.414282 0.172452\n-0.411211 0.202999 12.132880\nZn H C O\n1 12 8 4\ndirect\n0.560341 0.947015 0.187997 Zn\n0.385813 0.660777 0.493966 H\n0.697477 0.696744 0.920672 H\n0.207482 0.821219 0.932570 H\n0.557602 0.692317 0.702785 H\n0.080463 0.769199 0.735164 H\n0.637121 0.189124 0.622337 H\n0.921398 0.714730 0.535443 H\n0.753564 0.215773 0.828819 H\n0.277308 0.290127 0.857794 H\n0.494217 0.138072 0.421993 H\n0.048265 0.173323 0.469995 H\n0.171813 0.246497 0.662070 H\n0.501638 0.460055 0.044956 C\n0.469594 0.610699 0.930871 C\n0.472453 0.404619 0.836698 C\n0.361701 0.579769 0.726118 C\n0.208784 0.537272 0.524024 C\n0.207535 0.310783 0.437996 C\n0.035936 0.442839 0.327569 C\n0.351662 0.370543 0.634399 C\n0.402186 0.629184 0.128402 O\n0.080925 0.260083 0.249293 O\n0.838164 0.732706 0.319561 O\n0.616926 0.165768 0.051615 O\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.850495 0.147910 0.234598\n1.687996 4.405840 0.169490\n-0.377196 0.197194 12.133855\nZn H C O\n1 12 8 4\ndirect\n0.079574 0.944858 0.172981 Zn\n0.357313 0.601256 0.503575 H\n0.585206 0.718276 0.890914 H\n0.140601 0.752760 0.939128 H\n0.461160 0.644907 0.699064 H\n-0.003481 0.702173 0.738678 H\n0.553392 0.122038 0.626101 H\n0.880986 0.676363 0.531755 H\n0.713782 0.176676 0.825651 H\n0.250126 0.230544 0.867127 H\n0.427655 0.070447 0.428657 H\n0.937519 0.196803 0.439361 H\n0.076170 0.200085 0.657893 H\n0.601047 0.448448 0.033385 C\n0.427456 0.580460 0.923020 C\n0.426264 0.354023 0.837051 C\n0.282149 0.520839 0.726671 C\n0.162168 0.487229 0.524218 C\n0.165986 0.281610 0.429841 C\n0.136414 0.432010 0.315785 C\n0.272259 0.311912 0.634878 C\n0.557358 0.631109 0.111551 O\n0.236411 0.262839 0.232422 O\n0.022592 0.726050 0.309139 O\n0.799165 0.158616 0.041469 O\n",
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{
"id": "jvasp-101919",
"created_at": "2022-09-04T14:36:52.241198Z",
"updated_at": "2022-09-04T14:36:52.241229Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n4.475144 0.197135 0.074042\n2.421901 4.392747 1.024828\n0.120410 0.272195 11.458610\nZn H C O\n1 12 8 4\ndirect\n0.640688 0.431968 0.177157 Zn\n0.314158 0.421142 0.427365 H\n0.475783 0.061393 0.958008 H\n0.902461 0.310042 0.981359 H\n0.622752 0.133246 0.744546 H\n0.680909 0.454824 0.707498 H\n0.092391 0.394142 0.614601 H\n0.701276 0.247789 0.521516 H\n0.026783 0.544006 0.825412 H\n0.253964 0.740630 0.829785 H\n0.449737 0.889354 0.496415 H\n0.765651 0.645095 0.410546 H\n0.038927 0.768476 0.593186 H\n0.339931 0.402150 0.058666 C\n0.496780 0.271478 0.950124 C\n0.290484 0.509792 0.830186 C\n0.478711 0.392776 0.722423 C\n0.442773 0.464302 0.495108 C\n0.496826 0.738906 0.434610 C\n0.254490 0.932506 0.320000 C\n0.238082 0.516538 0.605800 C\n0.023129 0.495744 0.066307 O\n0.974617 0.191730 0.323450 O\n0.321341 0.837699 0.223923 O\n0.859242 0.163016 0.952533 O\n",
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{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
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"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-Cl-H-N-Zn",
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"density_atomic": 0.08553564876713345,
"volume": 584.551595979853,
"volume_molar": 7.040503984946651,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy_above_hull": 3.6948814468,
"spacegroup": 2
},
{
"id": "jvasp-112050",
"created_at": "2022-09-04T14:38:42.135133Z",
"updated_at": "2022-09-04T14:38:42.135159Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.394879 -0.028929 -0.031519\n-2.071913 4.394709 -0.422681\n0.069396 0.019199 9.579146\nZn H C O\n1 10 7 4\ndirect\n0.643178 0.281117 0.173590 Zn\n0.937388 0.499942 0.490298 H\n0.607772 0.429015 0.714528 H\n0.938965 0.393395 0.802976 H\n0.334814 0.928189 0.748035 H\n-0.002189 0.953751 0.659978 H\n0.529627 0.549543 0.951804 H\n0.741502 0.915521 0.888977 H\n0.279052 0.017220 0.420094 H\n0.625806 0.055221 0.523090 H\n0.289846 0.494242 0.575579 H\n0.548559 0.771489 0.335955 C\n0.405254 0.885595 0.459522 C\n0.173533 0.644564 0.550513 C\n0.098371 0.791293 0.686034 C\n0.845896 0.560106 0.775886 C\n0.767418 0.709596 0.911612 C\n0.046801 0.797450 0.022365 C\n0.284868 0.067378 0.025696 O\n0.727801 0.958345 0.250513 O\n0.497944 0.492427 0.326270 O\n0.049375 0.600660 0.101681 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.0122383148123846,
"density_atomic": 0.1192496596365321,
"volume": 184.48689972831005,
"volume_molar": 5.0500276297267686,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.366563836363636,
"spacegroup": 1
},
{
"id": "jvasp-112088",
"created_at": "2022-09-04T14:38:44.368486Z",
"updated_at": "2022-09-04T14:38:44.368517Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.376179 -0.283869 -0.242252\n-1.898842 4.311990 -0.444440\n-0.123655 -0.561932 9.880578\nZn H C O\n1 10 7 4\ndirect\n0.216083 0.448313 0.815803 Zn\n-0.174500 0.473614 0.386521 H\n0.424042 0.916453 0.202004 H\n0.987992 0.619149 0.166561 H\n0.078292 0.186086 0.369989 H\n0.341797 0.024575 0.427323 H\n0.708364 0.298393 0.959357 H\n0.259717 0.328844 0.128256 H\n0.721679 0.007917 0.561108 H\n0.471617 0.585717 0.557534 H\n0.565309 0.635825 0.325685 H\n-0.014632 0.784786 0.654783 C\n0.725191 0.776038 0.544827 C\n0.795910 0.694350 0.397709 C\n0.109505 0.966196 0.356415 C\n0.157572 0.878477 0.204568 C\n0.089659 0.069827 0.109246 C\n0.840913 0.949460 -0.000680 C\n0.620483 0.640415 0.950367 O\n0.958140 0.507513 0.667495 O\n0.219748 0.042337 0.729244 O\n0.814099 0.165643 0.918127 O\n",
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],
"chemical_system": "C-H-O-Zn",
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"density_atomic": 0.12247747601023475,
"volume": 179.6248642334986,
"volume_molar": 4.916937347318264,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
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}
]
}