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{
"id": "jvasp-112079",
"created_at": "2022-09-04T14:38:44.288476Z",
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"structure_string": "Ti1 H12 C7 O4\n1.0\n4.763325 -0.089642 0.226653\n1.468425 5.974103 1.000355\n-0.060241 0.244572 7.321376\nTi H C O\n1 12 7 4\ndirect\n0.918022 0.249270 0.227665 Ti\n0.653174 0.557682 0.779890 H\n0.021997 0.864471 0.115001 H\n0.018034 0.772025 0.774012 H\n0.157256 0.738236 0.554671 H\n0.811257 0.080787 0.946889 H\n0.423832 0.400630 0.710116 H\n0.162198 0.104441 0.707498 H\n0.635174 0.922399 0.129563 H\n0.950953 0.605401 0.341370 H\n0.906223 0.410877 0.549855 H\n0.596124 0.573220 0.414292 H\n0.507792 0.943369 0.783356 H\n0.431220 0.536309 0.785187 C\n0.217900 0.753135 0.693571 C\n0.338251 0.966337 0.679762 C\n0.357367 0.453092 0.983814 C\n0.822171 0.486358 0.409463 C\n0.822113 0.996435 0.094287 C\n0.449454 0.048197 0.488512 C\n0.698462 0.080430 0.464907 O\n0.531987 0.431732 0.114476 O\n0.265673 0.090413 0.351307 O\n0.108102 0.404365 0.012538 O\n",
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{
"id": "jvasp-112170",
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"updated_at": "2022-09-04T14:38:45.004146Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.737377 -0.074381 -0.218617\n-0.785671 4.245236 -0.288727\n0.121196 -0.001381 8.778504\nCd H C O\n1 6 5 4\ndirect\n0.110468 0.466000 0.758519 Cd\n0.647119 0.719978 0.432276 H\n0.196448 0.715151 0.370139 H\n0.868064 0.209487 0.296904 H\n0.795293 0.662951 0.159041 H\n0.415293 0.218385 0.234957 H\n0.348451 0.668827 0.101753 H\n0.422157 0.069244 0.546385 C\n0.460476 0.875004 0.400944 C\n0.598314 0.060158 0.265547 C\n0.615260 0.825636 0.129173 C\n0.752803 0.950394 0.981201 C\n0.181180 0.959375 0.638275 O\n0.620149 0.345459 0.575060 O\n0.959189 0.220543 0.981513 O\n0.667860 0.760068 0.859304 O\n",
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{
"id": "jvasp-98324",
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"updated_at": "2022-09-04T14:35:49.598173Z",
"structure_string": "P4 H32 N8 O14\n1.0\n5.677690 3.255584 -1.497860\n-5.677690 3.255584 1.497860\n0.000789 0.000000 13.618768\nP H N O\n4 32 8 14\ndirect\n0.264262 0.448927 0.651274 P\n0.448927 0.264262 0.848727 P\n0.735737 0.551072 0.348727 P\n0.551072 0.735737 0.151274 P\n0.036921 0.356450 0.358459 H\n0.356450 0.036921 0.141541 H\n0.006043 0.927603 0.618824 H\n0.927603 0.006042 0.881177 H\n0.993956 0.072396 0.381177 H\n0.072396 0.993956 0.118823 H\n0.131848 0.250659 0.474789 H\n0.643549 0.963078 0.858459 H\n0.250659 0.131848 0.025211 H\n0.727292 0.691495 0.623811 H\n0.691495 0.727292 0.876190 H\n0.272707 0.308504 0.376189 H\n0.308504 0.272706 0.123811 H\n0.749340 0.868150 0.974790 H\n0.963078 0.643549 0.641541 H\n0.868151 0.749340 0.525211 H\n0.421514 0.778163 0.449934 H\n0.536076 0.956436 0.612914 H\n0.956437 0.536076 0.887086 H\n0.463923 0.043562 0.387086 H\n0.043562 0.463923 0.112914 H\n0.504893 0.131412 0.673084 H\n0.131412 0.504893 0.826916 H\n0.778163 0.421514 0.050066 H\n0.495106 0.868587 0.326916 H\n0.868587 0.495106 0.173084 H\n0.778713 0.221746 0.650143 H\n0.221746 0.778712 0.849857 H\n0.221286 0.778253 0.349857 H\n0.778253 0.221286 0.150143 H\n0.578485 0.221836 0.550067 H\n0.221836 0.578484 0.949934 H\n0.107976 0.249012 0.395625 N\n0.750987 0.892023 0.895625 N\n0.249012 0.107976 0.104375 N\n0.892023 0.750987 0.604375 N\n0.401187 0.866881 0.378542 N\n0.133118 0.598812 0.878542 N\n0.598812 0.133117 0.621458 N\n0.866881 0.401187 0.121458 N\n0.446995 0.067453 0.808383 O\n0.067453 0.446995 0.691617 O\n0.323881 0.587635 0.083337 O\n0.587635 0.323880 0.416663 O\n0.676118 0.412363 0.916664 O\n0.412364 0.676118 0.583337 O\n0.774234 0.821963 0.104484 O\n0.225765 0.178036 0.895516 O\n0.178036 0.225765 0.604484 O\n0.537403 0.537403 0.250000 O\n0.462596 0.462596 0.750000 O\n0.932546 0.553003 0.308383 O\n0.821963 0.774234 0.395516 O\n0.553003 0.932546 0.191617 O\n",
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{
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"structure_string": "Mn4 H4 O8\n1.0\n3.005389 0.000000 0.000000\n0.000000 4.546601 -0.000316\n-0.000000 0.000739 10.164506\nMn H O\n4 4 8\ndirect\n0.250000 0.945397 0.141029 Mn\n0.750000 0.054599 0.858972 Mn\n0.250000 0.554603 0.641031 Mn\n0.750000 0.445388 0.358965 Mn\n0.250000 0.905123 0.405570 H\n0.250000 0.594870 0.905574 H\n0.750000 0.094876 0.594434 H\n0.750000 0.405132 0.094429 H\n0.250000 0.200286 0.302749 O\n0.250000 0.299718 0.802754 O\n0.750000 0.799717 0.697250 O\n0.750000 0.700285 0.197244 O\n0.250000 0.698409 0.441498 O\n0.250000 0.801590 0.941501 O\n0.750000 0.301593 0.558502 O\n0.750000 0.198414 0.058498 O\n",
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{
"id": "jvasp-48163",
"created_at": "2022-09-04T14:37:06.710594Z",
"updated_at": "2022-09-04T14:37:06.710620Z",
"structure_string": "Li3 Fe3 Co1 O8\n1.0\n-4.866160 0.000024 -0.021238\n-0.000051 -5.636979 -0.000819\n1.598479 2.818040 4.755136\nLi Fe Co O\n3 3 1 8\ndirect\n0.498618 0.748061 0.996112 Li\n0.998135 0.013993 0.000272 Li\n0.998146 0.486284 0.000286 Li\n0.495285 0.243189 0.498977 Fe\n0.495286 0.755785 0.498976 Fe\n0.013246 0.001816 0.503637 Fe\n0.993230 0.499195 0.498393 Co\n0.765293 0.136463 0.289355 O\n0.765294 0.652876 0.289355 O\n0.256152 0.881648 0.263313 O\n0.257762 0.395883 0.291782 O\n0.728369 0.607182 0.714352 O\n0.751379 0.108541 0.717071 O\n0.236008 0.364619 0.716421 O\n0.236009 0.851813 0.716421 O\n",
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{
"id": "jvasp-112820",
"created_at": "2022-09-04T14:38:43.979731Z",
"updated_at": "2022-09-04T14:38:43.979757Z",
"structure_string": "Li6 V3 Co3 O12\n1.0\n4.892416 0.035664 1.660262\n-0.406626 5.604402 1.105085\n-0.012381 -0.051433 7.580128\nLi V Co O\n6 3 3 12\ndirect\n0.011063 0.515637 -0.006156 Li\n0.004017 0.334172 0.661269 Li\n0.005508 -0.001124 -0.000043 Li\n0.989466 0.653058 0.340087 Li\n-0.005629 0.163711 0.332890 Li\n0.998757 0.833211 0.671615 Li\n0.508098 0.284543 -0.001379 V\n0.494535 0.882406 0.330470 V\n0.496656 0.097593 0.665283 V\n0.500448 0.429280 0.319282 Co\n0.499818 0.559061 0.676607 Co\n0.498787 0.742412 0.013205 Co\n0.755744 0.535243 0.840330 O\n0.276070 0.973399 0.170800 O\n0.242259 0.450233 0.159363 O\n0.277738 0.115140 0.497273 O\n0.252452 0.634604 0.492733 O\n0.254809 0.276916 0.845103 O\n0.281759 0.808257 0.819048 O\n0.761454 0.719106 0.170013 O\n0.718548 0.192821 0.165609 O\n0.741649 0.358183 0.503807 O\n0.717939 0.883108 0.496029 O\n0.718059 0.059022 0.836756 O\n",
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{
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"created_at": "2022-09-04T14:36:07.621890Z",
"updated_at": "2022-09-04T14:36:07.621918Z",
"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.306620 0.013110 0.021971\n-2.413052 4.800243 -0.005986\n-2.472803 -1.382820 5.095006\nLi Fe O F\n8 1 5 1\ndirect\n0.247633 0.470530 0.356452 Li\n0.124117 0.230674 0.660021 Li\n0.401831 0.892821 0.634827 Li\n0.731878 0.353930 0.021688 Li\n0.298358 0.679682 0.972616 Li\n0.576649 0.096421 0.345634 Li\n0.902902 0.796068 0.367266 Li\n0.757534 0.517059 0.646473 Li\n0.925258 0.945263 0.964420 Fe\n0.506683 0.597637 0.762548 O\n0.872063 0.105234 0.244673 O\n0.164690 0.764100 0.235687 O\n0.822610 0.221124 0.756682 O\n0.125100 0.895858 0.754689 O\n0.542695 0.433594 0.276325 F\n",
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{
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"created_at": "2022-09-04T14:38:05.544603Z",
"updated_at": "2022-09-04T14:38:05.544620Z",
"structure_string": "H8 C8\n1.0\n0.033454 0.000000 -4.636869\n-5.726715 -0.000000 -1.502394\n-2.863358 5.221762 -0.751197\nH C\n8 8\ndirect\n0.268817 0.952834 0.412006 H\n0.731182 0.635164 0.412006 H\n0.731183 0.047168 0.587994 H\n0.268817 0.364838 0.587994 H\n0.821971 0.453766 0.831233 H\n0.178029 0.715003 0.831233 H\n0.178029 0.546236 0.168767 H\n0.821971 0.284999 0.168767 H\n0.234704 0.181209 0.000000 C\n0.765295 0.818792 0.000000 C\n0.960874 0.380454 0.000000 C\n0.039124 0.619548 0.000000 C\n0.369702 0.974242 0.229830 C\n0.630296 0.795931 0.229830 C\n0.630298 0.025760 0.770169 C\n0.369703 0.204071 0.770169 C\n",
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{
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"created_at": "2022-09-04T14:38:05.626880Z",
"updated_at": "2022-09-04T14:38:05.626906Z",
"structure_string": "Li3 V1 O2 F2\n1.0\n0.000017 2.014742 2.014742\n-4.193845 0.040646 -4.070142\n-4.193846 -4.070141 0.040645\nLi V O F\n3 1 2 2\ndirect\n0.999749 0.500655 0.000589 Li\n-0.000155 0.500588 0.500588 Li\n0.999746 0.000586 0.500654 Li\n0.999777 0.000643 0.000646 V\n0.499787 0.762355 0.238933 O\n0.499787 0.238934 0.762354 O\n0.493934 0.247716 0.247716 F\n0.505667 0.753583 0.753582 F\n",
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"formula_full": "Li3 V1 O2 F2",
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"formula_anonymous": "AB2C2D3",
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{
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"created_at": "2022-09-04T14:38:07.063985Z",
"updated_at": "2022-09-04T14:38:07.064008Z",
"structure_string": "Li1 Fe1 C2 O6\n1.0\n2.275640 1.012981 -3.809131\n-0.000000 4.002845 3.783509\n2.275639 -1.012981 3.809131\nLi Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500001 0.500000 Fe\n0.242569 0.727704 0.757432 C\n0.757432 0.272297 0.242568 C\n0.048968 0.269229 0.260599 O\n0.519140 0.730772 0.048968 O\n0.260600 0.730772 0.480860 O\n0.739401 0.269229 0.519140 O\n0.480860 0.269229 0.951032 O\n0.951032 0.730772 0.739401 O\n",
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"formula_full": "Li1 Fe1 C2 O6",
"formula_reduced": "LiFe(CO3)2",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-102845",
"created_at": "2022-09-04T14:36:55.872620Z",
"updated_at": "2022-09-04T14:36:55.872645Z",
"structure_string": "Li1 Co3 O4\n1.0\n5.060824 -0.101120 0.000000\n-1.682618 4.773988 0.000000\n0.000000 -0.000000 2.896089\nLi Co O\n1 3 4\ndirect\n0.499999 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n0.771096 0.771097 -0.000000 O\n0.231767 0.768233 0.500000 O\n0.768232 0.231767 0.500000 O\n0.228903 0.228903 -0.000000 O\n",
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{
"id": "jvasp-112231",
"created_at": "2022-09-04T14:38:47.135234Z",
"updated_at": "2022-09-04T14:38:47.135262Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
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"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5312793928,
"spacegroup": 2
}
]
}