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{
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{
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"structure_string": "Zn1 H20 C12 O4\n1.0\n3.902886 -0.069655 0.102818\n2.059086 4.228750 0.913827\n-0.661749 0.085229 17.312259\nZn H C O\n1 20 12 4\ndirect\n0.725506 0.084406 0.846454 Zn\n0.153416 0.628489 0.539317 H\n0.015549 0.006910 0.632318 H\n0.274896 0.789047 0.029135 H\n0.142885 0.507365 0.189940 H\n0.517107 0.615739 0.170751 H\n0.406372 0.355710 0.339962 H\n0.784453 0.451448 0.313810 H\n0.695282 0.188432 0.486466 H\n0.073698 0.279959 0.457723 H\n0.930256 0.645734 0.032807 H\n0.397430 0.088530 0.600550 H\n0.395593 0.113097 0.101181 H\n0.774088 0.215710 0.084896 H\n0.605724 0.960589 0.251585 H\n-0.013027 0.052993 0.226832 H\n0.869355 0.799648 0.396591 H\n0.248200 0.890453 0.368440 H\n0.457136 0.439413 0.681569 H\n0.836267 0.504407 0.644517 H\n0.532341 0.713805 0.508330 H\n0.321511 0.500241 0.947365 C\n0.235620 0.574783 0.028498 C\n0.474835 0.310122 0.097126 C\n0.440223 0.416445 0.176037 C\n0.694623 0.153547 0.243618 C\n0.696524 0.257867 0.322039 C\n0.292993 0.905458 0.609164 C\n-0.019168 0.089250 0.466412 C\n0.250826 0.816595 0.530112 C\n0.564618 0.619745 0.669201 C\n0.670738 0.675524 0.747593 C\n-0.039143 0.991182 0.387723 C\n0.221045 0.723788 0.887705 O\n0.852713 0.440347 0.802809 O\n0.586543 0.959195 0.753312 O\n0.505796 0.211116 0.943197 O\n",
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{
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"structure_string": "Mg1 Ti1 H4\n1.0\n-2.241186 -2.241186 -0.000000\n-2.241186 2.241186 0.000000\n-0.000000 -0.000000 -4.653823\nMg Ti H\n1 1 4\ndirect\n0.500001 0.500001 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500001 0.000000 0.237115 H\n0.000000 0.500001 0.237115 H\n0.500001 0.000000 0.762885 H\n0.000000 0.500001 0.762885 H\n",
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{
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"structure_string": "Co1 H2 O2\n1.0\n2.704184 -0.159084 0.845299\n-1.489863 2.580518 0.000000\n0.997248 0.575762 6.210924\nCo H O\n1 2 2\ndirect\n0.041992 0.020996 0.127314 Co\n0.175060 0.587530 -0.269320 H\n-0.129831 0.435083 0.557287 H\n0.757665 0.378833 0.738400 O\n0.155122 0.577561 0.276519 O\n",
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{
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{
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"structure_string": "Cd1 H18 C11 O4\n1.0\n3.877107 -0.088910 -0.149382\n-1.049207 4.187528 -0.041365\n-0.426182 -0.059397 16.452567\nCd H C O\n1 18 11 4\ndirect\n0.636814 0.218872 0.142900 Cd\n0.562534 0.404951 0.486317 H\n0.575524 0.897323 0.407834 H\n0.628532 0.933132 0.888352 H\n0.897432 0.985896 0.712872 H\n0.446561 0.904985 0.735984 H\n0.714413 0.947433 0.560448 H\n0.263223 0.875458 0.582795 H\n0.109217 0.354514 0.504198 H\n0.083057 0.019633 0.867190 H\n0.150987 0.535259 0.941830 H\n0.689007 0.425607 0.959357 H\n0.956711 0.494469 0.787793 H\n0.504211 0.408174 0.809798 H\n0.760456 0.454823 0.635881 H\n0.309086 0.378029 0.658280 H\n0.306661 0.292611 0.346747 H\n0.906234 0.399980 0.336258 H\n0.126094 0.866606 0.426258 H\n0.005641 0.837161 0.028052 C\n0.919687 0.630389 0.950992 C\n0.844808 0.821113 0.876396 C\n0.740724 0.607862 0.799367 C\n0.659598 0.788603 0.723986 C\n0.318109 0.723879 0.417708 C\n0.472778 0.754052 0.571484 C\n0.361144 0.538394 0.495002 C\n0.198056 0.503614 0.342190 C\n0.314264 0.646533 0.261142 C\n0.548821 0.573593 0.647347 C\n0.267726 0.088497 0.028788 O\n0.211809 0.461165 0.196994 O\n0.520013 0.926973 0.259183 O\n0.809799 0.761184 0.088694 O\n",
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{
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"structure_string": "C3 N1\n1.0\n3.148586 -0.000000 -0.000000\n-0.000000 3.148586 -0.000000\n0.000000 0.000000 3.148586\nC N\n3 1\ndirect\n0.500001 0.500001 0.000000 C\n0.500001 0.000000 0.500001 C\n0.000000 0.500001 0.500001 C\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n4.173469 0.308211 0.141541\n0.521387 4.233391 -0.152805\n-0.068267 -0.811822 16.522911\nCd H C O\n1 20 12 4\ndirect\n0.054082 0.084873 0.147651 Cd\n0.863883 0.276801 0.441685 H\n0.717193 0.799518 0.377107 H\n0.248086 0.889875 0.981393 H\n0.441618 0.767188 0.803970 H\n0.037232 0.855955 0.844012 H\n0.218578 0.766025 0.660802 H\n0.818444 0.847753 0.703380 H\n-0.013373 0.772980 0.518922 H\n0.591942 0.854975 0.564423 H\n0.665532 0.760518 0.950514 H\n0.345113 0.887448 0.433896 H\n0.547503 0.264835 0.878217 H\n0.139765 0.357484 0.917248 H\n0.339802 0.256995 0.730967 H\n0.938205 0.338058 0.772883 H\n0.113974 0.258260 0.586530 H\n0.715565 0.336496 0.630244 H\n0.212138 0.365482 0.359024 H\n0.190607 0.710434 0.307424 H\n0.475846 0.351397 0.490741 H\n0.501889 0.496915 0.042518 C\n0.442526 0.677681 0.967548 C\n0.342898 0.464865 0.896493 C\n0.240216 0.655495 0.824056 C\n0.135561 0.454088 0.752265 C\n0.021351 0.650062 0.681467 C\n0.527959 0.688502 0.403563 C\n0.790806 0.657007 0.540277 C\n0.667090 0.471223 0.468415 C\n0.360189 0.525431 0.335485 C\n0.576374 0.346228 0.265106 C\n0.911192 0.454194 0.609407 C\n0.296639 0.575741 0.104099 O\n0.824769 0.455613 0.244564 O\n0.512252 0.093439 0.225993 O\n0.741788 0.262351 0.039829 O\n",
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{
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"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0429912142632394,
"density_atomic": 0.12805251217473165,
"volume": 265.51607166914414,
"volume_molar": 4.7028681106877475,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563966580882353,
"spacegroup": 1
},
{
"id": "jvasp-101962",
"created_at": "2022-09-04T14:36:56.198411Z",
"updated_at": "2022-09-04T14:36:56.198433Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.065714 0.112645 0.006373\n1.661212 4.600241 0.421554\n-0.196405 -0.084424 11.801700\nCd H C O\n1 14 9 4\ndirect\n0.081011 0.991636 0.166704 Cd\n0.152708 0.674753 0.628172 H\n0.584718 0.420846 0.754432 H\n0.899389 0.555706 0.802519 H\n0.625172 0.004419 0.660717 H\n0.181719 0.230868 0.672875 H\n0.014757 -0.002148 0.535911 H\n0.763248 0.533944 0.547470 H\n0.885331 0.171147 0.940510 H\n0.913491 0.594420 0.019503 H\n0.099707 0.871349 0.818425 H\n0.426147 0.005107 0.861060 H\n0.354953 0.336684 0.458788 H\n0.122187 0.682690 0.382386 H\n0.601651 0.859820 0.454870 H\n0.431675 0.398952 0.017416 C\n0.662108 0.381327 0.933594 C\n0.634358 0.553095 0.820175 C\n0.366304 0.866714 0.800479 C\n0.522993 0.692594 0.502020 C\n0.244636 0.840608 0.586259 C\n0.383823 0.533352 0.416423 C\n0.626080 0.445962 0.318484 C\n0.362233 -0.000626 0.678208 C\n0.127230 0.651850 0.023320 O\n0.598362 0.633332 0.234091 O\n0.860035 0.187132 0.326032 O\n0.480486 0.189615 0.100409 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.2677161270158765,
"density_atomic": 0.12805143846224118,
"volume": 218.66212778434678,
"volume_molar": 4.702907544280155,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.481590133928571,
"spacegroup": 1
}
]
}