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{
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"structure_string": "Ca2 H4 C6 O8\n1.0\n4.204001 0.158499 -0.391928\n-0.319538 6.266547 -0.345303\n0.532348 0.217745 7.548141\nCa H C O\n2 4 6 8\ndirect\n0.945729 0.194672 0.505046 Ca\n0.945728 0.194672 0.005047 Ca\n0.235687 0.738989 0.856255 H\n0.235683 0.738988 0.356253 H\n0.236308 0.645772 0.639457 H\n0.236310 0.645770 0.139454 H\n0.395339 0.692448 0.250197 C\n0.395338 0.692449 0.750198 C\n0.567841 0.893212 0.202059 C\n0.565394 0.492635 0.302589 C\n0.565393 0.492636 0.802588 C\n0.567840 0.893211 0.702059 C\n0.431697 0.373931 0.913269 O\n0.828240 0.438584 0.734734 O\n0.828241 0.438584 0.234733 O\n0.432997 0.011926 0.589762 O\n0.432995 0.011927 0.089764 O\n0.833216 0.947984 0.774614 O\n0.833216 0.947983 0.274614 O\n0.431697 0.373931 0.413270 O\n",
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{
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"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729897 0.079818 0.210827\n0.672816 4.112974 0.463634\n0.135189 0.032914 6.479795\nCd H C O\n1 2 3 4\ndirect\n0.500886 0.545945 0.507875 Cd\n0.881882 0.760228 0.958541 H\n0.319199 0.741664 0.032359 H\n0.128709 0.136642 0.804276 C\n0.899896 0.047679 0.199164 C\n0.067894 0.915981 -0.000367 C\n0.679383 0.316313 0.199526 O\n0.973514 0.854930 0.367392 O\n0.931376 0.415091 0.762818 O\n0.397043 0.032081 0.678749 O\n",
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{
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"structure_string": "Cd1 H4 C4 O4\n1.0\n3.587550 0.104707 0.637874\n0.682357 4.734295 0.625042\n0.044921 0.181196 7.451775\nCd H C O\n1 4 4 4\ndirect\n0.828083 0.449627 0.306017 Cd\n0.383756 0.019902 0.824309 H\n-0.006423 0.928601 0.763761 H\n0.734644 0.509321 0.707323 H\n0.273418 0.435295 0.773972 H\n0.441896 -0.001309 0.540570 C\n0.303030 0.883975 0.737150 C\n0.463966 0.573631 0.794054 C\n0.526321 0.507957 0.992401 C\n0.299568 0.261379 0.487422 O\n0.712468 0.863278 0.440721 O\n0.325139 0.659476 0.115001 O\n0.790045 0.306029 0.031834 O\n",
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"structure_string": "H18 C22 S2 N2\n1.0\n3.734629 0.149304 -0.497061\n0.137787 8.433329 -0.570250\n0.093218 -0.009088 13.053073\nH C S N\n18 22 2 2\ndirect\n0.001651 0.950593 0.039938 H\n0.047153 0.959929 0.365080 H\n0.547165 0.959932 0.865075 H\n0.644573 0.709233 0.434345 H\n0.260659 0.666108 0.780640 H\n0.760646 0.666105 0.280638 H\n0.392163 0.423089 0.673855 H\n0.892155 0.423087 0.173852 H\n0.369560 0.078849 0.686810 H\n0.144611 0.709235 0.934350 H\n0.284304 0.513719 0.335099 H\n0.784324 0.513724 0.835100 H\n0.420847 0.251669 0.227488 H\n0.920862 0.251674 0.727487 H\n0.956580 0.998689 0.696116 H\n0.456587 0.998688 0.196115 H\n0.501620 0.950593 0.539932 H\n0.869570 0.078848 0.186815 H\n0.425203 0.538434 0.644595 C\n0.871046 0.826484 0.168234 C\n0.371036 0.826486 0.668232 C\n0.023052 0.546766 0.044870 C\n0.055088 0.698460 0.009556 C\n0.977861 0.834592 0.069628 C\n0.477838 0.834591 0.569624 C\n0.555061 0.698459 0.509553 C\n0.925204 0.538432 0.144594 C\n0.523037 0.546765 0.544869 C\n0.350042 0.676476 0.705266 C\n0.434052 0.411429 0.368011 C\n0.246454 0.981229 0.719612 C\n0.746460 0.981227 0.219614 C\n0.693091 0.153456 0.368735 C\n0.193104 0.153459 0.868734 C\n0.562193 0.410651 0.471119 C\n0.062209 0.410653 0.971119 C\n0.934069 0.411433 0.868011 C\n0.504573 0.268148 0.309875 C\n0.004588 0.268152 0.809874 C\n0.850041 0.676473 0.205266 C\n0.277112 0.225388 -0.001969 S\n0.777099 0.225387 0.498031 S\n0.297937 -0.000682 0.833329 N\n0.797929 -0.000685 0.333332 N\n",
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"structure_string": "Li1 V6 O7 F5\n1.0\n4.825543 -0.004562 0.010815\n0.105781 5.591850 0.073460\n0.134254 0.711081 7.520206\nLi V O F\n1 6 7 5\ndirect\n0.495275 0.904464 0.091769 Li\n0.000322 -0.002336 0.997819 V\n0.028506 0.330644 0.667355 V\n0.483806 0.854285 0.660134 V\n0.494731 0.481361 0.994709 V\n0.552121 0.178268 0.357840 V\n0.951444 0.666823 0.326569 V\n0.815288 0.369771 0.437652 O\n0.789366 0.690079 0.093866 O\n0.699267 0.866243 0.432423 O\n0.312137 0.795112 0.899952 O\n0.309418 0.148478 0.562494 O\n0.184727 0.292892 0.902013 O\n0.680487 0.185875 0.108133 O\n0.696311 0.530388 0.754249 F\n0.200897 0.966672 0.237279 F\n0.196696 0.646549 0.562020 F\n0.302951 0.475268 0.241841 F\n0.802235 0.031666 0.760294 F\n",
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"created_at": "2022-09-04T14:36:57.936809Z",
"updated_at": "2022-09-04T14:36:57.936840Z",
"structure_string": "H16 Pb1 C10 O4\n1.0\n3.881337 0.020448 0.202307\n0.700357 4.328850 0.414202\n0.182080 0.020700 15.095580\nH Pb C O\n16 1 10 4\ndirect\n0.932073 0.832692 0.584893 H\n0.576216 0.323011 0.566417 H\n0.269900 0.247726 0.077159 H\n0.843760 0.321668 0.041402 H\n0.057936 0.281183 0.239135 H\n0.631843 0.327444 0.201519 H\n0.824247 0.298931 0.401610 H\n0.402877 0.321499 0.362544 H\n0.627505 0.809212 0.469071 H\n0.168349 0.311974 0.523598 H\n0.165199 0.761951 0.146243 H\n0.731619 0.826135 0.111537 H\n0.899085 0.789839 0.309167 H\n0.472233 0.826381 0.272566 H\n0.338087 0.824786 0.630928 H\n0.207079 0.820851 0.431131 H\n0.676408 0.129178 0.835262 Pb\n0.195263 0.594097 0.970663 C\n0.058702 0.437691 0.056770 C\n0.948765 0.644220 0.132663 C\n0.835617 0.457688 0.217221 C\n0.699308 0.654738 0.294027 C\n0.341708 0.470711 0.539528 C\n0.440694 0.660899 0.454199 C\n0.161735 0.675908 0.610742 C\n0.043843 0.503447 0.695658 C\n0.594232 0.463905 0.378600 C\n0.152474 0.479031 0.896798 O\n0.771248 0.624870 0.739462 O\n0.212405 0.234592 0.721012 O\n0.352090 0.821539 0.972655 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.6717341305999733,
"density_atomic": 0.12241963569967555,
"volume": 253.2273505212053,
"volume_molar": 4.919260481034057,
"formula_full": "H16 Pb1 C10 O4",
"formula_reduced": "H16Pb(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.614577574838711,
"spacegroup": 1
},
{
"id": "jvasp-104165",
"created_at": "2022-09-04T14:36:57.989322Z",
"updated_at": "2022-09-04T14:36:57.989342Z",
"structure_string": "H10 C10 S2 N2 O2\n1.0\n5.113303 -0.056994 0.742163\n1.675890 5.934046 0.711094\n0.183766 0.036950 8.575815\nH C S N O\n10 10 2 2 2\ndirect\n0.407465 0.898127 0.700706 H\n0.407464 0.398127 0.200706 H\n0.200321 0.355051 0.497516 H\n0.200321 0.855051 0.997516 H\n0.794401 0.199383 0.646809 H\n0.794401 0.699383 0.146809 H\n0.698725 0.839217 0.806499 H\n0.698725 0.339217 0.306499 H\n0.718458 0.700672 0.487329 H\n0.718458 0.200672 0.987329 H\n0.607356 0.282905 0.216810 C\n0.607357 0.782906 0.716810 C\n0.335456 0.552788 0.870218 C\n0.335455 0.052788 0.370218 C\n0.958886 0.397532 0.020371 C\n0.951586 0.106080 0.561459 C\n0.951586 0.606081 0.061459 C\n0.170439 0.694783 0.976717 C\n0.170439 0.194782 0.476717 C\n0.958886 0.897532 0.520371 C\n0.233653 0.805954 0.373122 S\n0.233654 0.305954 0.873123 S\n0.796909 0.750271 0.574410 N\n0.796909 0.250271 0.074410 N\n0.564082 0.061654 0.267870 O\n0.564083 0.561655 0.767870 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.6235290395179864,
"density_atomic": 0.09995145280157079,
"volume": 260.1262840232713,
"volume_molar": 6.025065760630303,
"formula_full": "H10 C10 S2 N2 O2",
"formula_reduced": "H5C5SNO",
"formula_anonymous": "ABCD5E5",
"energy_above_hull": 4.957261288461538,
"spacegroup": 1
}
]
}