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{
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{
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"structure_string": "V6 O11 F1\n1.0\n4.583173 -0.003076 0.058417\n0.083999 5.394030 0.497190\n-0.004731 0.141085 7.360660\nV O F\n6 11 1\ndirect\n0.521108 0.838158 0.674380 V\n0.490446 0.496908 0.995707 V\n0.501586 0.174089 0.334411 V\n0.988953 0.310239 0.670560 V\n0.979552 0.671363 0.312844 V\n0.012004 0.008295 0.007715 V\n0.201843 0.966153 0.236007 O\n0.297438 0.802215 0.898013 O\n0.297192 0.467730 0.235807 O\n0.302598 0.130374 0.568333 O\n0.700846 0.864657 0.436141 O\n0.799052 0.030822 0.767254 O\n0.702037 0.201929 0.100534 O\n0.200173 0.302163 0.899079 O\n0.794390 0.700242 0.098443 O\n0.809636 0.372140 0.435097 O\n0.701336 0.530632 0.763983 O\n0.199807 0.631895 0.565696 F\n",
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"structure_string": "Ti1 H26 C14 O4\n1.0\n4.853996 0.061355 0.212739\n1.765758 7.159087 2.207886\n0.171611 0.213997 10.562369\nTi H C O\n1 26 14 4\ndirect\n0.618159 0.363711 0.181904 Ti\n0.385449 0.601297 0.607585 H\n0.477865 0.514436 0.380746 H\n0.531415 0.264009 0.439260 H\n0.706647 0.261909 0.968304 H\n0.338065 0.390807 0.949753 H\n0.530079 0.714364 0.698627 H\n0.192060 0.410509 0.368669 H\n0.520870 0.988724 0.495593 H\n0.177671 0.953405 0.539371 H\n0.197087 0.793089 0.363003 H\n0.542810 0.831409 0.319555 H\n0.819567 0.240050 0.588948 H\n0.616648 0.514655 0.914380 H\n0.199204 0.389917 0.627262 H\n0.254157 0.052364 0.721395 H\n0.560057 0.039472 0.901002 H\n0.586688 0.798825 0.926702 H\n0.671393 0.879640 0.130331 H\n0.105895 0.104964 0.864818 H\n0.983962 0.948169 0.060200 H\n0.827875 0.900633 0.721209 H\n0.642614 0.285353 0.730953 H\n0.946079 0.718687 0.544694 H\n0.815884 0.586257 0.463770 H\n0.999935 0.455093 0.758058 H\n0.103977 0.774771 0.839892 H\n0.844410 0.855730 0.061285 C\n0.980684 0.429414 0.662106 C\n0.712048 0.901001 0.922029 C\n0.930241 0.904368 0.810446 C\n0.051723 0.079310 0.773378 C\n0.821842 0.612691 0.560232 C\n0.853109 0.259491 0.685541 C\n0.014837 0.654166 0.112887 C\n0.383910 0.892418 0.501676 C\n0.521182 0.698316 0.598911 C\n0.205413 0.080074 0.268921 C\n0.422736 0.393996 0.363345 C\n0.552239 0.389446 0.978095 C\n0.337237 0.885832 0.359914 C\n0.931311 0.132372 0.259441 O\n0.874167 0.523778 0.150752 O\n0.281181 0.617514 0.116778 O\n0.363573 0.184395 0.206992 O\n",
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{
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"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n4.984482 0.006265 -1.538137\n-0.896914 5.183784 -1.659201\n-0.002414 0.002832 7.466817\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114745 0.534973 0.094609 Li\n0.525276 0.217902 0.854814 Li\n0.501439 0.884130 0.468266 Li\n0.754075 0.445285 0.644720 Li\n-0.001394 0.004056 0.022133 Cr\n0.008228 0.995427 0.510246 Cr\n0.641330 0.329353 0.253129 P\n0.365354 0.682554 0.794940 P\n0.349357 0.262256 0.094720 O\n0.685774 0.596142 0.412046 O\n0.641313 0.784746 0.963286 O\n0.837316 0.320641 0.128664 O\n0.690907 0.132122 0.364812 O\n0.373404 0.406173 0.669504 O\n0.323436 0.871892 0.672662 O\n0.121167 0.676240 0.877013 O\n0.838085 0.134749 0.724002 F\n0.158079 0.852984 0.291847 F\n",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.496240 -0.200018 -1.138609\n-2.550008 6.994079 -1.400807\n-0.263689 0.476400 9.790473\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.196207 0.312812 0.902877 Al\n0.406441 0.728737 0.533225 H\n0.794590 0.499479 0.443904 H\n0.448214 0.403007 0.494956 H\n0.721191 0.653748 0.732193 H\n0.084099 0.729585 0.687969 H\n0.573598 0.192320 0.263573 H\n0.795984 0.054451 0.226325 H\n0.351664 0.626502 0.351268 H\n0.922437 0.178277 0.491910 H\n-0.005698 0.921982 0.570000 H\n0.917271 0.835181 0.383158 H\n0.395950 0.830372 0.976419 H\n0.980363 0.737384 0.960546 H\n0.296935 0.752510 0.199095 H\n0.085117 -0.093308 0.206633 H\n0.521674 0.050854 0.479556 H\n0.209304 0.861777 0.012128 C\n0.288080 0.889050 0.177600 C\n0.804627 0.873129 0.462056 C\n0.710434 0.046368 0.432107 C\n0.602381 0.054493 0.270907 C\n0.655168 0.534957 0.510365 C\n0.533247 0.690455 0.460734 C\n0.971038 0.467052 0.745686 C\n0.162403 0.027458 0.956904 C\n0.863575 0.606928 0.673360 C\n0.572502 0.520795 0.088307 Cl\n0.835723 0.381496 0.831184 O\n0.021363 0.127368 0.007777 O\n0.274492 0.088297 0.855991 O\n0.224366 0.433918 0.740947 O\n",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.084113 -0.009052 2.532153\n0.616259 6.059978 2.026321\n-0.010083 0.008111 6.424772\nLi Mn Co O\n7 4 1 12\ndirect\n0.566130 0.345540 0.174243 Li\n0.924638 0.664798 0.825307 Li\n0.244065 0.994852 0.499639 Li\n0.090785 0.342405 0.162288 Li\n0.413519 0.662064 0.837510 Li\n0.759316 0.989933 0.500021 Li\n0.167753 0.664701 0.335842 Li\n0.002615 0.995773 0.003990 Mn\n0.663182 0.668653 0.335103 Mn\n0.495700 0.994139 0.005977 Mn\n0.839405 0.339852 0.657609 Mn\n0.332971 0.335255 0.663542 Co\n0.968439 0.319431 0.899024 O\n0.314311 0.654082 0.572700 O\n0.633469 0.990726 0.239037 O\n0.473295 0.318093 0.901670 O\n0.787730 0.651821 0.578258 O\n0.133445 0.005522 0.227467 O\n0.193300 0.328746 0.440769 O\n0.547466 0.681376 0.087967 O\n0.862727 0.012702 0.764818 O\n0.698366 0.345974 0.430134 O\n0.023215 0.682659 0.088648 O\n0.364162 0.010910 0.768427 O\n",
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"created_at": "2022-09-04T14:38:43.801135Z",
"updated_at": "2022-09-04T14:38:43.801163Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.8058354809960422,
"density_atomic": 0.11810384278573133,
"volume": 313.28362504789,
"volume_molar": 5.09902185903096,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.597593344594595,
"spacegroup": 1
},
{
"id": "jvasp-112074",
"created_at": "2022-09-04T14:38:43.819389Z",
"updated_at": "2022-09-04T14:38:43.819419Z",
"structure_string": "H4 C2 S2 N4 O2\n1.0\n4.510686 -0.040841 0.094262\n1.730022 4.833942 0.894158\n0.093111 0.202992 7.110673\nH C S N O\n4 2 2 4 2\ndirect\n0.221408 0.756894 0.754992 H\n0.721413 0.756894 0.254994 H\n0.745886 0.782635 0.838813 H\n0.245890 0.782634 0.338814 H\n0.358602 0.134507 0.237972 C\n0.858598 0.134506 0.737972 C\n0.246254 0.467679 0.131538 S\n0.746251 0.467677 0.631538 S\n0.162202 0.963322 0.764136 N\n0.662207 0.963323 0.264137 N\n0.651840 -0.002702 0.815203 N\n0.151844 -0.002702 0.315204 N\n0.386412 0.074643 0.676618 O\n0.886415 0.074644 0.176617 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.93416222320724,
"density_atomic": 0.09048903078182924,
"volume": 154.7148850975569,
"volume_molar": 6.6551058266051,
"formula_full": "H4 C2 S2 N4 O2",
"formula_reduced": "H2CSN2O",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 4.233922857142858,
"spacegroup": 1
}
]
}