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{
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"structure_string": "H10 C10 S2 N2 O2\n1.0\n3.784185 -0.024744 0.020346\n1.344070 6.869424 2.058200\n-0.083174 -0.095655 9.742997\nH C S N O\n10 10 2 2 2\ndirect\n0.679983 0.206358 0.782035 H\n0.679952 0.706370 0.282033 H\n0.362029 0.648543 0.558886 H\n0.362047 0.148546 0.058889 H\n0.295075 0.924794 0.686558 H\n0.295071 0.424800 0.186559 H\n0.572264 0.313792 0.560737 H\n0.572244 0.813787 0.060734 H\n0.129817 0.079026 0.830730 H\n0.129781 0.579029 0.330727 H\n0.961289 0.223782 0.789809 C\n0.961262 0.723787 0.289806 C\n0.015375 0.346534 0.883514 C\n0.015360 0.846537 0.383512 C\n0.940237 0.608509 0.006151 C\n0.204981 0.793134 0.513113 C\n0.204992 0.293135 0.013115 C\n0.163458 0.441635 0.083739 C\n0.163459 0.941633 0.583738 C\n0.940243 0.108510 0.506152 C\n0.796232 0.086978 0.342709 S\n0.796236 0.586973 0.842708 S\n0.835103 0.291074 0.531670 N\n0.835084 0.791074 0.031668 N\n0.054511 0.320102 0.643047 O\n0.054486 0.820107 0.143044 O\n",
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{
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"updated_at": "2022-09-04T14:36:57.677100Z",
"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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"created_at": "2022-09-04T14:36:57.557926Z",
"updated_at": "2022-09-04T14:36:57.557958Z",
"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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{
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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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{
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"updated_at": "2022-09-04T14:36:57.709231Z",
"structure_string": "H3 C5 S2 N1 O1\n1.0\n4.506539 -0.063622 -0.500701\n-2.252441 5.269644 -1.355491\n0.119485 -0.089849 5.967313\nH C S N O\n3 5 2 1 1\ndirect\n0.147593 0.008608 0.892508 H\n0.793593 0.239858 0.205727 H\n0.637184 0.472453 0.585358 H\n0.640133 0.142129 0.311284 C\n0.554593 0.266281 0.509735 C\n0.365486 0.095534 0.617548 C\n0.509634 0.875846 0.256018 C\n0.553750 0.698796 0.061654 C\n0.273278 0.778643 0.459656 S\n0.179207 0.413423 0.936608 S\n0.274610 0.155920 0.830018 N\n0.792719 0.746245 0.966476 O\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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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.948689 0.016146 0.309410\n0.754949 6.650198 2.483113\n0.003477 -0.080972 8.847301\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.965412 0.710590 0.907961 Al\n0.300684 0.217264 0.418245 H\n0.465010 0.520317 0.443348 H\n0.552985 0.387679 0.644786 H\n0.030034 0.300492 0.665980 H\n-0.011260 0.524536 0.501607 H\n0.631186 0.821641 0.247080 H\n0.362576 0.973116 0.303230 H\n0.364662 0.081697 0.622045 H\n0.664090 0.816119 0.530679 H\n0.811343 0.247081 0.374180 H\n0.859930 0.095856 0.576091 H\n0.317193 0.122407 0.987747 H\n0.561013 0.291509 0.884269 H\n0.563895 0.281758 0.154533 H\n0.870580 0.146250 0.119212 H\n0.957414 0.886537 0.408513 H\n0.532849 0.146017 0.974927 C\n0.649018 0.142079 0.134574 C\n0.727189 0.127015 0.473203 C\n0.741951 0.936045 0.428357 C\n0.583595 0.959816 0.277870 C\n0.411333 0.397542 0.551286 C\n0.438555 0.199283 0.516233 C\n0.066475 0.553811 0.721795 C\n0.691327 0.984905 0.924725 C\n0.117021 0.441670 0.606367 C\n0.111873 0.550115 0.144742 Cl\n0.205521 0.690310 0.732151 O\n0.948761 -0.012202 0.884981 O\n0.597086 0.822314 0.931425 O\n0.865713 0.517161 0.824244 O\n",
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"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",
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"created_at": "2022-09-04T14:36:58.066733Z",
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"structure_string": "H14 C12 S2 N2\n1.0\n3.797581 0.055108 -0.599305\n-1.309218 7.979330 -3.002633\n0.083415 0.236938 9.585003\nH C S N\n14 12 2 2\ndirect\n0.831017 0.178917 0.083984 H\n0.437250 0.983894 0.704749 H\n0.937249 0.483894 0.204749 H\n0.792279 0.819658 0.481973 H\n0.292280 0.319658 0.981973 H\n0.410452 0.190228 0.133487 H\n0.672960 0.414478 0.498864 H\n0.910451 0.690228 0.633488 H\n0.851553 0.239870 0.672428 H\n0.351552 0.739870 0.172429 H\n0.217818 0.833861 0.438376 H\n0.717819 0.333861 0.938375 H\n0.331015 0.678917 0.583983 H\n0.172958 0.914478 -0.001136 H\n0.984020 0.055933 0.478810 C\n0.047310 0.903057 0.514725 C\n0.547310 0.403056 0.014726 C\n0.188642 0.750752 0.671739 C\n0.688643 0.250752 0.171739 C\n0.484019 0.555933 0.978810 C\n0.283398 0.799017 0.961495 C\n0.325014 0.724738 0.815663 C\n0.873712 0.202715 0.554561 C\n0.373710 0.702714 0.054560 C\n0.783398 0.299018 0.461495 C\n0.825015 0.224738 0.315663 C\n0.483276 0.538233 0.794287 S\n0.983276 0.038234 0.294287 S\n0.683845 0.421022 0.171515 N\n0.183845 0.921022 0.671515 N\n",
"nsites": 30,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.4122141834115012,
"density_atomic": 0.10189853892666867,
"volume": 294.41050201504373,
"volume_molar": 5.909938281189523,
"formula_full": "H14 C12 S2 N2",
"formula_reduced": "H7C6SN",
"formula_anonymous": "ABC6D7",
"energy_above_hull": 5.075772883333334,
"spacegroup": 1
},
{
"id": "jvasp-43914",
"created_at": "2022-09-04T14:36:58.925533Z",
"updated_at": "2022-09-04T14:36:58.925542Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.647609 -0.006750 0.001085\n0.120642 5.613748 -0.030205\n0.156104 0.469980 7.793632\nMn O F\n6 5 7\ndirect\n0.526472 0.507414 0.000867 Mn\n0.522933 0.842848 0.669202 Mn\n0.457537 0.187351 0.348564 Mn\n0.990680 0.325034 0.675644 Mn\n0.007546 0.653506 0.310714 Mn\n0.971278 0.988187 0.992533 Mn\n0.315982 0.475098 0.225462 O\n0.300751 0.123585 0.573600 O\n0.697598 0.542535 0.769054 O\n0.811814 0.703764 0.094633 O\n0.800645 0.044739 0.778806 O\n0.804752 0.360364 0.431538 F\n0.699011 0.190880 0.120416 F\n0.704392 0.862319 0.420148 F\n0.289414 0.798494 0.896111 F\n0.194609 0.625521 0.557352 F\n0.194681 0.978727 0.216611 F\n0.209893 0.289635 0.918742 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.429606664782826,
"density_atomic": 0.08849067396752845,
"volume": 203.4112657634982,
"volume_molar": 6.805395969986416,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.4262251625431035,
"spacegroup": 1
}
]
}