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{
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"results": [
{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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},
{
"id": "jvasp-101880",
"created_at": "2022-09-04T14:36:48.561088Z",
"updated_at": "2022-09-04T14:36:48.561102Z",
"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
"nsites": 39,
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"elements": [
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"C",
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],
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"density": 1.6871767901407142,
"density_atomic": 0.11353699225164107,
"volume": 343.5003801541721,
"volume_molar": 5.304122154876757,
"formula_full": "Sn1 H22 C12 O4",
"formula_reduced": "SnH22(C3O)4",
"formula_anonymous": "AB4C12D22",
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},
{
"id": "jvasp-29350",
"created_at": "2022-09-04T14:38:39.325698Z",
"updated_at": "2022-09-04T14:38:39.325716Z",
"structure_string": "Ta13 Se26\n1.0\n8.600047 0.035571 1.957326\n-0.147919 9.167996 2.511693\n0.028436 0.035341 11.268757\nTa Se\n13 26\ndirect\n0.000000 0.000000 0.000000 Ta\n0.640479 0.849258 0.513302 Ta\n0.512104 0.638489 0.848179 Ta\n0.487897 0.361511 0.151821 Ta\n0.849221 0.513159 0.638571 Ta\n0.150780 0.486841 0.361429 Ta\n0.359522 0.150743 0.486698 Ta\n0.930714 0.786664 0.283119 Ta\n0.282051 0.930042 0.786417 Ta\n0.717950 0.069958 0.213583 Ta\n0.786311 0.282721 0.930377 Ta\n0.213690 0.717280 0.069624 Ta\n0.069287 0.213336 0.716881 Ta\n0.483193 0.342644 0.934407 Se\n0.516808 0.657356 0.065593 Se\n0.323820 0.878184 0.556497 Se\n0.676181 0.121816 0.443503 Se\n0.177483 0.421848 0.159181 Se\n0.596529 0.896196 0.749034 Se\n0.403472 0.103804 0.250966 Se\n0.082661 0.194244 0.476773 Se\n0.917340 0.805756 0.523227 Se\n0.140516 0.498395 0.602457 Se\n0.822518 0.578152 0.840819 Se\n0.859484 0.501606 0.397543 Se\n0.624288 0.794502 0.309465 Se\n0.223747 0.644622 0.856451 Se\n0.227432 0.753280 0.292777 Se\n0.772569 0.246720 0.707223 Se\n0.375712 0.205498 0.690535 Se\n0.554390 0.573537 0.628400 Se\n0.006901 0.058043 0.217829 Se\n-0.006900 0.941957 0.782171 Se\n0.304262 0.984284 0.993019 Se\n0.695739 0.015717 0.006981 Se\n0.079706 0.281917 0.919175 Se\n0.920295 0.718083 0.080825 Se\n0.776253 0.355379 0.143549 Se\n0.445610 0.426463 0.371600 Se\n",
"nsites": 39,
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"elements": [
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"Se"
],
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"density_atomic": 0.043955286290289095,
"volume": 887.2652936995237,
"volume_molar": 13.70060638492634,
"formula_full": "Ta13 Se26",
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{
"id": "jvasp-97443",
"created_at": "2022-09-04T14:36:00.119400Z",
"updated_at": "2022-09-04T14:36:00.119429Z",
"structure_string": "K6 Al6 B6 O21\n1.0\n8.601791 -0.000000 0.000000\n-4.300895 7.449369 -0.000000\n0.000000 -0.000000 8.403165\nK Al B O\n6 6 6 21\ndirect\n0.353923 0.000000 0.500000 K\n-0.000000 0.315251 0.000000 K\n0.315251 0.000000 0.000000 K\n0.646076 0.646077 0.500000 K\n0.684748 0.684749 0.000000 K\n-0.000000 0.353923 0.500000 K\n0.000000 0.000000 0.704846 Al\n0.666667 0.333333 0.225009 Al\n0.333333 0.666667 0.774990 Al\n0.000000 0.000000 0.295154 Al\n0.333333 0.666667 0.186564 Al\n0.666667 0.333333 0.813435 Al\n0.664822 0.998898 0.742084 B\n0.665925 0.001102 0.257916 B\n0.998898 0.664823 0.257916 B\n0.334075 0.335177 0.742084 B\n0.335177 0.334075 0.257916 B\n0.001101 0.665925 0.742084 B\n0.483119 0.884845 0.256475 O\n0.000000 0.000000 0.500000 O\n0.666667 0.333333 0.019228 O\n0.550710 0.820530 0.704225 O\n0.783866 0.940981 0.222482 O\n0.059019 0.842886 0.222482 O\n0.516880 0.401725 0.743525 O\n0.940980 0.783867 0.777517 O\n0.179469 0.730181 0.704225 O\n0.269819 0.449289 0.704225 O\n0.115155 0.598275 0.256475 O\n0.333333 0.666667 0.980771 O\n0.401725 0.516881 0.256475 O\n0.884844 0.483119 0.743525 O\n0.216133 0.157114 0.777517 O\n0.449289 0.269819 0.295775 O\n0.157114 0.216133 0.222482 O\n0.842886 0.059019 0.777517 O\n0.730180 0.179470 0.295775 O\n0.820530 0.550711 0.295775 O\n0.598275 0.115155 0.743525 O\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Al-B-K-O",
"density": 2.4588795906176077,
"density_atomic": 0.07242914229611001,
"volume": 538.4572944486545,
"volume_molar": 8.31452723184247,
"formula_full": "K6 Al6 B6 O21",
"formula_reduced": "K2Al2B2O7",
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},
{
"id": "jvasp-87958",
"created_at": "2022-09-04T14:35:59.720984Z",
"updated_at": "2022-09-04T14:35:59.721022Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.075858 0.000000 0.000000\n0.000000 8.138226 -4.670113\n0.000000 0.009386 9.442325\nRb Si O\n6 10 23\ndirect\n0.000000 0.757603 0.000000 Rb\n0.500000 0.990233 0.763292 Rb\n0.500000 0.226941 0.236709 Rb\n0.500000 0.749260 0.000000 Rb\n0.000000 0.243281 0.243487 Rb\n0.000000 -0.000205 0.756513 Rb\n0.200982 0.401224 0.000000 Si\n0.799018 0.401224 0.000000 Si\n0.190926 0.588983 0.610467 Si\n0.809074 0.978517 0.389533 Si\n0.190926 0.978517 0.389533 Si\n0.311939 0.308281 0.652232 Si\n0.688061 0.656049 0.347768 Si\n0.688061 0.308281 0.652232 Si\n0.311939 0.656049 0.347768 Si\n0.809074 0.588983 0.610467 Si\n0.500000 0.606745 0.374301 O\n0.751442 0.237389 0.000000 O\n0.248558 0.237389 0.000000 O\n0.186666 0.152123 0.569789 O\n0.000000 0.534153 0.629195 O\n0.813334 0.582334 0.430211 O\n0.813334 0.152123 0.569789 O\n0.186666 0.582334 0.430211 O\n0.302518 0.855423 0.433382 O\n0.697482 0.422041 0.566618 O\n0.697482 0.855423 0.433382 O\n0.302518 0.422041 0.566618 O\n0.000000 0.904959 0.370806 O\n0.250181 0.997135 0.239629 O\n0.749819 0.997135 0.239629 O\n0.250181 0.757506 0.760372 O\n0.272965 0.576766 0.154209 O\n0.727035 0.422557 0.845791 O\n0.727035 0.576766 0.154209 O\n0.272965 0.422557 0.845791 O\n0.000000 0.433146 0.000000 O\n0.749819 0.757506 0.760372 O\n0.500000 0.232443 0.625699 O\n",
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"density": 3.1065519430027466,
"density_atomic": 0.0628086675424644,
"volume": 620.9334081738389,
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"formula_full": "Rb6 Si10 O23",
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"spacegroup": 38
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{
"id": "jvasp-97453",
"created_at": "2022-09-04T14:35:42.164106Z",
"updated_at": "2022-09-04T14:35:42.164132Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.573685 0.000000 0.000000\n-4.786842 8.291054 -0.000000\n0.000000 -0.000000 8.188238\nRb Si O\n6 10 23\ndirect\n0.252911 -0.000000 0.500000 Rb\n0.747088 0.747088 0.500000 Rb\n-0.000000 0.241230 0.000000 Rb\n0.241230 -0.000000 0.000000 Rb\n0.758770 0.758770 0.000000 Rb\n-0.000000 0.252911 0.500000 Rb\n0.333333 0.666667 0.802091 Si\n0.604517 -0.000000 0.698867 Si\n0.604517 -0.000000 0.301133 Si\n0.395482 0.395482 0.698867 Si\n-0.000000 0.604517 0.698867 Si\n0.395482 0.395482 0.301133 Si\n0.333333 0.666667 0.197909 Si\n0.666667 0.333333 0.197909 Si\n-0.000000 0.604517 0.301133 Si\n0.666667 0.333333 0.802091 Si\n0.567332 0.149621 0.264210 O\n0.248848 0.248848 0.786462 O\n0.567332 0.149621 0.735790 O\n0.432668 0.582289 0.735790 O\n-0.000000 0.626608 0.500000 O\n0.417711 0.850379 0.735790 O\n-0.000000 0.751151 0.213538 O\n0.626608 -0.000000 0.500000 O\n0.751151 -0.000000 0.213538 O\n0.417711 0.850379 0.264210 O\n0.373392 0.373392 0.500000 O\n0.850379 0.417711 0.735790 O\n0.850379 0.417711 0.264210 O\n0.582289 0.432668 0.264210 O\n0.582289 0.432668 0.735790 O\n0.751151 -0.000000 0.786462 O\n0.149621 0.567332 0.735790 O\n0.432668 0.582289 0.264210 O\n-0.000000 0.751151 0.786462 O\n0.248848 0.248848 0.213538 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149621 0.567332 0.264210 O\n",
"nsites": 39,
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"volume": 649.9490825765068,
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"formula_full": "Rb6 Si10 O23",
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{
"id": "jvasp-95480",
"created_at": "2022-09-04T14:35:41.994647Z",
"updated_at": "2022-09-04T14:35:41.994679Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.611258 0.000000 -0.000000\n-4.805630 8.323594 -0.000000\n-0.000000 -0.000000 8.228410\nRb Si O\n6 10 23\ndirect\n0.253109 -0.000000 0.500000 Rb\n0.746891 0.746891 0.500000 Rb\n-0.000000 0.239748 0.000000 Rb\n0.239748 -0.000000 0.000000 Rb\n0.760251 0.760251 0.000000 Rb\n-0.000000 0.253109 0.500000 Rb\n0.333333 0.666667 0.802606 Si\n0.605240 -0.000000 0.698581 Si\n0.605240 -0.000000 0.301419 Si\n0.394760 0.394760 0.698581 Si\n-0.000000 0.605239 0.698581 Si\n0.394760 0.394760 0.301419 Si\n0.333333 0.666667 0.197394 Si\n0.666667 0.333333 0.197394 Si\n-0.000000 0.605239 0.301419 Si\n0.666667 0.333333 0.802606 Si\n0.569403 0.149814 0.263284 O\n0.247736 0.247736 0.784505 O\n0.569403 0.149814 0.736716 O\n0.430597 0.580411 0.736716 O\n-0.000000 0.625149 0.500000 O\n0.419589 0.850186 0.736716 O\n-0.000000 0.752263 0.215495 O\n0.625149 -0.000000 0.500000 O\n0.752264 -0.000000 0.215495 O\n0.419589 0.850186 0.263284 O\n0.374851 0.374851 0.500000 O\n0.850186 0.419589 0.736716 O\n0.850186 0.419589 0.263284 O\n0.580411 0.430597 0.263284 O\n0.580411 0.430597 0.736716 O\n0.752264 -0.000000 0.784505 O\n0.149814 0.569403 0.736716 O\n0.430597 0.580411 0.263284 O\n-0.000000 0.752263 0.784505 O\n0.247736 0.247736 0.215495 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149814 0.569403 0.263284 O\n",
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"density_atomic": 0.05924579886546567,
"volume": 658.2745232039241,
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"formula_full": "Rb6 Si10 O23",
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{
"id": "jvasp-96763",
"created_at": "2022-09-04T14:36:31.426729Z",
"updated_at": "2022-09-04T14:36:31.426764Z",
"structure_string": "Er10 Ru10 C19\n1.0\n7.205698 0.000000 -0.000000\n-3.602849 6.815858 -2.666642\n-0.000000 -0.004919 10.035867\nEr Ru C\n10 10 19\ndirect\n0.254685 0.509369 0.214532 Er\n0.000312 0.000624 0.989484 Er\n0.477846 0.955693 0.989356 Er\n0.323039 0.646078 0.613573 Er\n0.510925 0.021850 0.363887 Er\n0.142052 0.284103 0.764622 Er\n0.821710 0.643420 0.600086 Er\n0.625861 0.251722 0.738482 Er\n0.751056 0.502112 0.239634 Er\n0.016047 0.032094 0.380434 Er\n0.219982 0.945993 0.583453 Ru\n0.935605 0.353056 0.395645 Ru\n0.095871 0.767033 0.135432 Ru\n0.671162 0.767033 0.135432 Ru\n0.598528 0.620893 0.843452 Ru\n0.022365 0.620893 0.843452 Ru\n0.417452 0.353056 0.395645 Ru\n0.726010 0.945993 0.583453 Ru\n0.893517 0.354774 0.989495 Ru\n0.461258 0.354774 0.989495 Ru\n0.868282 0.235590 0.154422 C\n0.391902 0.580082 0.989334 C\n0.188180 0.580082 0.989334 C\n0.355354 0.216106 0.555893 C\n0.860752 0.216106 0.555893 C\n0.085260 0.649573 0.422679 C\n0.564313 0.649573 0.422679 C\n0.458494 0.413341 0.631072 C\n0.135762 0.771624 0.347816 C\n0.954847 0.413341 0.631072 C\n0.183243 0.870297 0.783006 C\n0.286440 0.077041 0.195938 C\n0.790601 0.077041 0.195938 C\n0.284865 0.070459 0.824452 C\n0.687055 0.870297 0.783006 C\n0.785595 0.070459 0.824452 C\n0.367307 0.235590 0.154422 C\n0.635862 0.771624 0.347816 C\n0.788056 0.576112 0.989381 C\n",
"nsites": 39,
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"elements": [
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],
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"density": 9.81062543662918,
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"formula_full": "Er10 Ru10 C19",
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"spacegroup": 8
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{
"id": "jvasp-91495",
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