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{
"id": "jvasp-57670",
"created_at": "2022-09-04T14:38:32.844895Z",
"updated_at": "2022-09-04T14:38:32.844921Z",
"structure_string": "Al8 O12\n1.0\n4.842061 0.000000 0.000000\n-0.000000 4.979219 0.000000\n0.000000 0.000000 7.080189\nAl O\n8 12\ndirect\n0.252241 0.030865 0.390242 Al\n0.252241 0.469136 0.609758 Al\n0.247759 0.530865 0.109758 Al\n0.247759 0.969136 0.890242 Al\n0.747759 0.969136 0.609758 Al\n0.747759 0.530865 0.390242 Al\n0.752241 0.469136 0.890242 Al\n0.752241 0.030865 0.109758 Al\n0.450347 0.750000 0.500000 O\n0.049653 0.250000 0.000000 O\n0.607142 0.102057 0.845961 O\n0.607142 0.397943 0.154039 O\n0.892858 0.602058 0.654039 O\n0.107142 0.397943 0.345961 O\n0.392858 0.897943 0.154039 O\n0.392858 0.602058 0.845961 O\n0.950347 0.750000 0.000000 O\n0.107142 0.102057 0.654039 O\n0.892858 0.897943 0.345961 O\n0.549653 0.250000 0.500000 O\n",
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{
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"structure_string": "Ti1 H20 C11 O4\n1.0\n4.729766 -0.240666 1.099100\n0.080969 6.353156 1.544591\n-0.251441 -0.335518 10.077601\nTi H C O\n1 20 11 4\ndirect\n0.279233 0.299300 0.822441 Ti\n0.289633 0.357248 0.142082 H\n0.563342 0.221820 0.213009 H\n0.304927 0.893318 0.919762 H\n0.382095 0.518432 0.321775 H\n0.232117 0.711257 0.758859 H\n0.983982 0.643726 0.172403 H\n-0.091173 0.405985 0.293731 H\n0.918682 0.607601 0.724029 H\n0.024953 0.677889 0.412321 H\n0.491657 0.696088 0.163284 H\n0.254277 0.590732 0.611165 H\n0.882094 0.994916 0.264062 H\n0.528851 0.903822 0.307182 H\n-0.050377 0.955187 0.990325 H\n0.503392 0.920327 0.555040 H\n0.554291 0.163964 0.441359 H\n0.234759 0.022838 0.064073 H\n0.067479 0.165445 0.449355 H\n0.026144 0.917596 0.559456 H\n0.672028 0.592833 0.475840 H\n0.509026 0.369467 0.151219 C\n0.544194 0.547581 0.225712 C\n0.831624 0.564484 0.263747 C\n0.817934 0.679057 0.383588 C\n0.722080 0.904657 0.348568 C\n0.688190 0.385618 0.008278 C\n0.912691 0.060319 0.527878 C\n0.836371 0.160364 0.652750 C\n0.144084 0.587866 0.718770 C\n0.170550 0.007456 0.967888 C\n0.657342 0.015357 0.470978 C\n0.581250 0.219938 0.682369 O\n0.551854 0.397729 0.908164 O\n0.017660 0.179126 0.722552 O\n0.950740 0.378812 -0.010906 O\n",
"nsites": 36,
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"formula_full": "Ti1 H20 C11 O4",
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"formula_anonymous": "AB4C11D20",
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{
"id": "jvasp-118989",
"created_at": "2022-09-04T14:38:31.795999Z",
"updated_at": "2022-09-04T14:38:31.796027Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n10.427397 -0.040496 1.375294\n10.051823 2.773641 1.375294\n-0.030972 -0.004133 5.816657\nLi Mn Co O\n6 3 1 10\ndirect\n0.401463 0.401462 0.297696 Li\n0.192276 0.192278 0.913096 Li\n0.794976 0.794973 0.109195 Li\n0.599406 0.599406 0.700353 Li\n0.009028 0.009029 0.484887 Li\n0.600500 0.600498 0.198118 Li\n0.004037 0.004037 0.003075 Mn\n0.799861 0.799859 0.598155 Mn\n0.400965 0.400965 0.799914 Mn\n0.189178 0.189178 0.392328 Co\n0.497844 0.497843 0.224622 O\n0.307284 0.307285 0.829455 O\n0.903317 0.903314 0.025966 O\n0.710420 0.710419 0.639166 O\n0.101874 0.101875 0.455563 O\n0.304040 0.304039 0.375525 O\n0.089934 0.089936 0.951613 O\n0.701678 0.701676 0.158338 O\n0.494175 0.494175 0.770571 O\n0.897751 0.897749 0.572362 O\n",
"nsites": 20,
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],
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"volume": 170.71824030172968,
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"formula_full": "Li6 Mn3 Co1 O10",
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"formula_anonymous": "AB3C6D10",
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{
"id": "jvasp-29300",
"created_at": "2022-09-04T14:38:01.082741Z",
"updated_at": "2022-09-04T14:38:01.082770Z",
"structure_string": "Cu2 H4 O4\n1.0\n2.850422 0.000000 -0.793022\n-0.000000 5.587180 0.000000\n-0.040781 -0.000000 5.372681\nCu H O\n2 4 4\ndirect\n0.832401 0.239867 0.664804 Cu\n0.167598 0.739867 0.335196 Cu\n0.487817 0.443315 0.975635 H\n0.512182 0.943315 0.024366 H\n0.133482 0.212700 0.266964 H\n0.866518 0.712700 0.733036 H\n0.461853 0.272638 0.923707 O\n0.538146 0.772638 0.076294 O\n0.218989 0.134781 0.437979 O\n0.781010 0.634781 0.562021 O\n",
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},
{
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"created_at": "2022-09-04T14:38:07.478652Z",
"updated_at": "2022-09-04T14:38:07.478670Z",
"structure_string": "Li7 Co1 O1 F7\n1.0\n2.866925 0.000000 0.000000\n0.000000 5.805572 0.000000\n0.000000 0.000000 8.207959\nLi Co O F\n7 1 1 7\ndirect\n0.000000 0.491714 0.740080 Li\n0.000000 0.012594 0.752224 Li\n0.499999 0.233728 0.000000 Li\n0.000000 0.012594 0.247776 Li\n0.000000 0.491714 0.259920 Li\n0.499999 0.246940 0.500000 Li\n0.499999 0.752605 0.500000 Li\n0.499999 0.776249 0.000000 Co\n0.000000 0.001391 0.000000 O\n0.499999 0.742070 0.740412 F\n0.499999 0.253534 0.742502 F\n0.000000 0.491085 0.000000 F\n0.499999 0.742070 0.259588 F\n0.499999 0.253534 0.257498 F\n0.000000 0.999878 0.500000 F\n0.000000 0.498298 0.500000 F\n",
"nsites": 16,
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{
"id": "jvasp-42799",
"created_at": "2022-09-04T14:37:31.508592Z",
"updated_at": "2022-09-04T14:37:31.508614Z",
"structure_string": "Li5 Mn1 Ni4 O10\n1.0\n-2.888113 -0.005585 0.015701\n1.425752 6.294798 0.036708\n-0.206924 -1.955025 -9.410960\nLi Mn Ni O\n5 1 4 10\ndirect\n0.399267 0.809011 0.202032 Li\n0.199949 0.399997 0.599995 Li\n0.000782 0.990992 0.997967 Li\n0.795841 0.605115 0.404232 Li\n0.604088 0.194886 0.795768 Li\n0.700023 0.400001 0.100001 Mn\n0.488982 0.998875 0.499798 Ni\n0.911007 0.801121 0.700202 Ni\n0.091387 0.200681 0.301236 Ni\n0.308624 0.599318 0.898765 Ni\n0.921451 0.909083 0.361127 O\n0.239337 0.494141 0.234366 O\n0.053641 0.080930 0.642796 O\n0.346315 0.719063 0.557201 O\n0.478560 0.890919 0.838876 O\n0.160710 0.305861 0.965637 O\n0.559921 0.121865 0.151913 O\n0.619696 0.277913 0.444402 O\n0.840118 0.678136 0.048088 O\n0.780295 0.522086 0.755602 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:36:01.421542Z",
"updated_at": "2022-09-04T14:36:01.421577Z",
"structure_string": "Li4 B4 H8\n1.0\n3.064748 0.000000 0.000000\n-0.000000 5.349471 0.000000\n0.000000 0.000000 8.334706\nLi B H\n4 4 8\ndirect\n0.750001 0.838558 0.771730 Li\n0.750001 0.661442 0.271730 Li\n0.250000 0.338558 0.728270 Li\n0.250000 0.161442 0.228270 Li\n0.250000 0.417489 0.454707 B\n0.250000 0.082511 0.954707 B\n0.750001 0.917488 0.045293 B\n0.750001 0.582511 0.545293 B\n0.750001 0.432897 0.414203 H\n0.750001 0.704127 0.990350 H\n0.250000 0.295873 0.009651 H\n0.250000 0.204127 0.509651 H\n0.250000 0.567103 0.585797 H\n0.750001 0.795873 0.490349 H\n0.250000 0.932897 0.085797 H\n0.750001 0.067103 0.914204 H\n",
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"volume": 136.64567580466598,
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{
"id": "jvasp-108966",
"created_at": "2022-09-04T14:38:17.839749Z",
"updated_at": "2022-09-04T14:38:17.839780Z",
"structure_string": "Li2 Mn1 Ni1 O4\n1.0\n2.835922 0.000000 0.000000\n-0.000000 4.731283 1.795904\n-0.000000 0.090723 5.127187\nLi Mn Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 0.500000 Li\n0.000000 0.499999 0.500000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.289576 0.256869 O\n0.500000 0.260000 0.726827 O\n0.000000 0.710423 0.743131 O\n0.500000 0.739999 0.273174 O\n",
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"formula_full": "Li2 Mn1 Ni1 O4",
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},
{
"id": "jvasp-97563",
"created_at": "2022-09-04T14:36:19.845849Z",
"updated_at": "2022-09-04T14:36:19.845870Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.490002 -0.000000 0.000000\n-0.000000 4.751497 0.000000\n0.000000 0.000000 8.469586\nLi H Ir\n12 24 4\ndirect\n0.541478 0.250000 0.869924 Li\n0.771424 0.750000 0.758371 Li\n0.271424 0.750000 0.741630 Li\n0.228576 0.250000 0.241629 Li\n0.602642 0.750000 0.478232 Li\n0.102642 0.750000 0.021768 Li\n0.728576 0.250000 0.258371 Li\n0.897358 0.250000 0.978233 Li\n0.958521 0.750000 0.369923 Li\n0.458522 0.750000 0.130077 Li\n0.041478 0.250000 0.630077 Li\n0.397358 0.250000 0.521768 Li\n0.387414 0.750000 0.559347 H\n0.105140 0.495566 0.820801 H\n0.612586 0.250000 0.440654 H\n0.112586 0.250000 0.059347 H\n0.887414 0.750000 0.940654 H\n0.225879 0.250000 0.896994 H\n0.334526 0.250000 0.733940 H\n0.165473 0.750000 0.233940 H\n0.665473 0.750000 0.266060 H\n0.725879 0.250000 0.603007 H\n0.605140 0.004434 0.679200 H\n0.834526 0.250000 0.766061 H\n0.894859 0.995566 0.179199 H\n0.346030 0.498634 0.971173 H\n0.894859 0.504434 0.179199 H\n0.394860 0.995566 0.320801 H\n0.105140 0.004434 0.820801 H\n0.605140 0.495566 0.679200 H\n0.274121 0.750000 0.396994 H\n0.846030 0.001366 0.528828 H\n0.653969 -0.001366 0.028827 H\n0.153970 0.501367 0.471173 H\n0.653969 0.501367 0.028827 H\n0.153970 -0.001366 0.471173 H\n0.346030 0.001366 0.971173 Ir\n0.846030 0.498634 0.528828 Ir\n0.394860 0.504434 0.320801 Ir\n0.774121 0.750000 0.103007 Ir\n",
"nsites": 40,
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"elements": [
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],
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"volume": 341.6649543587795,
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"formula_full": "Li12 H24 Ir4",
"formula_reduced": "Li3H6Ir",
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"spacegroup": 1
},
{
"id": "jvasp-86723",
"created_at": "2022-09-04T14:35:51.293432Z",
"updated_at": "2022-09-04T14:35:51.293448Z",
"structure_string": "Li4 B4 H8\n1.0\n3.064814 -0.000000 0.000000\n0.000000 5.347049 0.000000\n0.000000 0.000000 8.340582\nLi B H\n4 4 8\ndirect\n0.749999 0.837331 0.772277 Li\n0.749999 0.662669 0.272277 Li\n0.250000 0.337331 0.727723 Li\n0.250000 0.162669 0.227723 Li\n0.250000 0.417664 0.454574 B\n0.250000 0.082336 0.954574 B\n0.749999 0.917664 0.045426 B\n0.749999 0.582336 0.545426 B\n0.749999 0.433215 0.414149 H\n0.749999 0.703960 0.990928 H\n0.250000 0.296040 0.009071 H\n0.250000 0.203960 0.509071 H\n0.250000 0.566785 0.585850 H\n0.749999 0.796041 0.490929 H\n0.250000 0.933215 0.085851 H\n0.749999 0.066785 0.914149 H\n",
"nsites": 16,
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"elements": [
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"volume": 136.68304433419817,
"volume_molar": 5.144528328036636,
"formula_full": "Li4 B4 H8",
"formula_reduced": "LiBH2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-51662",
"created_at": "2022-09-04T14:38:30.124703Z",
"updated_at": "2022-09-04T14:38:30.124724Z",
"structure_string": "Al4 O6\n1.0\n2.743414 0.003804 0.234716\n-1.365140 -4.541570 -0.120513\n-0.787832 0.003523 -6.927471\nAl O\n4 6\ndirect\n0.034242 0.989779 0.003909 Al\n0.680212 0.489772 0.295911 Al\n0.190152 0.509506 0.795905 Al\n0.044064 0.009498 0.503904 Al\n0.318882 0.749619 0.399916 O\n0.055860 0.214812 0.242110 O\n0.748413 0.284440 0.557713 O\n0.568941 0.249660 0.899916 O\n0.840762 0.784470 0.742095 O\n0.463658 0.714825 0.057708 O\n",
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"elements": [
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"volume": 85.43678903390787,
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"formula_full": "Al4 O6",
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"spacegroup": 43
},
{
"id": "jvasp-118997",
"created_at": "2022-09-04T14:38:49.448142Z",
"updated_at": "2022-09-04T14:38:49.448167Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.381279 -0.020856 4.318684\n5.755791 2.755363 4.318684\n-0.080781 -0.018200 11.526611\nLi Mn Co O\n7 4 1 12\ndirect\n0.659366 0.659362 0.763187 Li\n0.024413 0.024413 0.225199 Li\n0.303800 0.303799 0.787120 Li\n0.684274 0.684271 0.224743 Li\n0.990196 0.990191 0.759212 Li\n0.338587 0.338585 0.238922 Li\n0.668242 0.668239 0.006326 Li\n0.004168 0.004168 0.997623 Mn\n-0.002719 -0.002719 0.501303 Mn\n0.329239 0.329237 0.507140 Mn\n0.671651 0.671648 0.493294 Mn\n0.331266 0.331264 -0.001568 Co\n0.491837 0.491835 0.889425 O\n0.825694 0.825690 0.393320 O\n0.148410 0.148410 0.884923 O\n0.485660 0.485658 0.393125 O\n0.833262 0.833258 0.885385 O\n0.176027 0.176026 0.378971 O\n0.826372 0.826367 0.621970 O\n0.180116 0.180116 0.117869 O\n0.515461 0.515459 0.604238 O\n0.844239 0.844234 0.105078 O\n0.173142 0.173142 0.608591 O\n0.497309 0.497306 0.114596 O\n",
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"elements": [
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],
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"formula_full": "Li7 Mn4 Co1 O12",
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}
]
}