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{
"id": "jvasp-107108",
"created_at": "2022-09-04T14:36:59.421142Z",
"updated_at": "2022-09-04T14:36:59.421166Z",
"structure_string": "K2 Li1 Ce1 I6\n1.0\n7.334394 -0.000000 4.234514\n2.444798 6.914933 4.234514\n-0.000000 -0.000000 8.469028\nK Li Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.741851 0.258149 0.258149 I\n0.258149 0.258149 0.741851 I\n0.258149 0.741851 0.741851 I\n0.258149 0.741851 0.258149 I\n0.741851 0.258149 0.741851 I\n0.741851 0.741851 0.258148 I\n",
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{
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"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n5.535782 -0.002443 3.227467\n1.983020 5.156666 3.039392\n0.010985 -0.015951 6.266859\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503817 0.503818 0.496183 K\n0.762202 0.762204 0.737797 Rb\n0.262202 0.262203 0.237797 Rb\n0.019627 0.019628 0.980373 Mo\n0.180166 0.774318 0.819833 O\n0.212302 0.212304 0.787697 O\n0.774316 0.180168 0.225683 O\n0.227210 0.781833 0.218167 F\n0.776318 0.776320 0.223681 F\n0.781831 0.227212 0.772790 F\n",
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{
"id": "jvasp-117939",
"created_at": "2022-09-04T14:38:47.713385Z",
"updated_at": "2022-09-04T14:38:47.713402Z",
"structure_string": "Zn1 C1 S1\n1.0\n4.104544 0.000000 -0.000000\n-2.052272 3.554640 -0.000000\n-0.000000 -0.000000 3.266906\nZn C S\n1 1 1\ndirect\n0.666665 0.333334 0.000000 Zn\n0.000000 0.000000 0.000000 C\n0.333333 0.666668 0.000000 S\n",
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{
"id": "jvasp-48249",
"created_at": "2022-09-04T14:35:57.704881Z",
"updated_at": "2022-09-04T14:35:57.704897Z",
"structure_string": "Li2 Ti3 V3 O12\n1.0\n5.106353 0.018203 -0.019972\n1.724757 5.724442 -0.076109\n1.784504 1.178871 7.468301\nLi Ti V O\n2 3 3 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.508782 0.667177 0.835224 Ti\n0.491218 0.332822 0.164776 Ti\n0.499999 -0.000000 0.500000 Ti\n0.997376 0.839072 0.661602 V\n0.000000 0.500000 -0.000000 V\n0.002624 0.160928 0.338398 V\n0.271455 0.306470 0.406586 O\n0.260911 0.643772 0.068590 O\n0.754141 0.146658 0.569862 O\n0.761129 0.464606 0.240619 O\n0.238871 0.535393 0.759381 O\n0.259835 0.970292 0.742397 O\n0.739088 0.356228 0.931410 O\n0.728544 0.693530 0.593414 O\n0.740164 0.029707 0.257603 O\n0.769351 0.806775 0.904443 O\n0.245858 0.853341 0.430138 O\n0.230649 0.193224 0.095557 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 Ti3 V3 O12",
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{
"id": "jvasp-97429",
"created_at": "2022-09-04T14:35:48.395837Z",
"updated_at": "2022-09-04T14:35:48.395868Z",
"structure_string": "Cd4 P8 O24\n1.0\n7.478228 0.000000 0.000000\n0.000000 7.396209 0.000000\n0.000000 0.000000 8.512433\nCd P O\n4 8 24\ndirect\n0.856915 0.977724 0.796364 Cd\n0.356915 0.022276 0.703635 Cd\n0.643085 0.477724 0.203635 Cd\n0.143085 0.522276 0.296365 Cd\n0.163587 0.654409 0.906606 P\n0.663588 0.345591 0.593394 P\n0.440230 0.881350 0.336988 P\n0.336413 0.154409 0.093394 P\n0.059770 0.381350 0.663012 P\n0.559770 0.618650 0.836988 P\n0.940230 0.118650 0.163012 P\n0.836413 0.845591 0.406606 P\n0.396920 0.168387 0.927842 O\n0.364270 0.578553 0.903032 O\n0.922494 0.316903 0.203004 O\n0.077506 0.183097 0.703004 O\n0.864271 0.421447 0.596968 O\n0.853027 0.676654 0.308606 O\n0.603080 0.331613 0.427842 O\n0.442340 0.988871 0.173102 O\n0.646974 0.176654 0.691393 O\n0.577506 0.816904 0.796996 O\n0.810025 0.037981 0.048997 O\n0.557660 0.511129 0.673101 O\n0.689975 0.537981 0.951003 O\n0.057660 0.488871 0.826898 O\n0.942340 0.011129 0.326898 O\n0.135730 0.078553 0.096968 O\n0.103080 0.668387 0.072158 O\n0.146974 0.823346 0.808606 O\n0.189975 0.462019 0.548997 O\n0.353027 0.323346 0.191393 O\n0.310025 0.962019 0.451003 O\n0.896920 0.831613 0.572158 O\n0.422494 0.683097 0.296996 O\n0.635730 0.921447 0.403032 O\n",
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"elements": [
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"density": 3.814009663783454,
"density_atomic": 0.07646116612589417,
"volume": 470.8272424295177,
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"spacegroup": 19
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{
"id": "jvasp-71009",
"created_at": "2022-09-04T14:36:04.994533Z",
"updated_at": "2022-09-04T14:36:04.994560Z",
"structure_string": "Sc2 Be1 Br1\n1.0\n3.804364 0.000000 0.000000\n0.000000 3.804364 -0.000000\n0.000000 0.000000 5.379692\nSc Be Br\n2 1 1\ndirect\n0.000000 0.000000 -0.124881 Sc\n0.499999 0.499999 0.374946 Sc\n0.000000 0.000000 0.375004 Be\n0.499999 0.499999 0.874931 Br\n",
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"formula_full": "Sc2 Be1 Br1",
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},
{
"id": "jvasp-12580",
"created_at": "2022-09-04T14:37:57.315179Z",
"updated_at": "2022-09-04T14:37:57.315207Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.129923 0.014427 0.015321\n-0.837848 5.538495 -0.098290\n-2.147598 -1.976973 6.905998\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.499999 0.500000 0.500000 Cu\n0.912184 0.478940 0.768864 H\n0.087814 0.521060 0.231136 H\n0.032484 0.675314 0.665343 H\n0.967515 0.324686 0.334657 H\n0.568694 0.868568 0.229000 Se\n0.431304 0.131433 0.771000 Se\n0.329345 0.346011 0.659885 O\n0.670654 0.653989 0.340116 O\n0.297468 0.840948 0.621140 O\n0.702531 0.159052 0.378860 O\n0.667735 0.815820 0.029900 O\n0.213611 0.802332 0.152893 O\n0.332264 0.184180 0.970100 O\n0.125843 0.381564 0.288581 O\n0.786387 0.197669 0.847107 O\n0.874155 0.618436 0.711419 O\n",
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"density_atomic": 0.09206648466658707,
"volume": 195.51088612958188,
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{
"id": "jvasp-49233",
"created_at": "2022-09-04T14:38:35.409167Z",
"updated_at": "2022-09-04T14:38:35.409189Z",
"structure_string": "Na8 Se16\n1.0\n8.567923 0.062027 -3.898978\n-5.035470 7.787809 -1.615318\n0.040106 -0.062027 9.413274\nNa Se\n8 16\ndirect\n0.496175 0.875000 0.871174 Na\n0.003826 0.128825 0.625000 Na\n0.996174 0.621175 0.125000 Na\n0.503826 0.375000 0.378825 Na\n0.500000 0.943354 0.443353 Na\n0.500000 0.556647 0.056647 Na\n0.000000 0.806646 0.806646 Na\n0.000000 0.193353 0.193352 Na\n0.743677 0.723110 0.432981 Se\n0.756323 0.729434 0.939304 Se\n0.243677 0.182982 0.973109 Se\n0.709872 0.020567 0.276890 Se\n0.790128 0.060695 0.817018 Se\n0.209872 0.026890 0.270566 Se\n0.240169 0.018710 0.536600 Se\n0.482110 0.463400 0.703569 Se\n0.740169 0.286600 0.268709 Se\n0.517891 0.221460 0.981290 Se\n0.256323 0.689305 0.979433 Se\n0.017891 0.731290 0.471459 Se\n0.982110 0.453569 0.713399 Se\n0.259831 0.528540 0.546430 Se\n0.759831 0.296431 0.778540 Se\n0.290128 0.567018 0.310695 Se\n",
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{
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"created_at": "2022-09-04T14:36:19.441192Z",
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"structure_string": "Mg4 Sn2\n1.0\n3.371631 0.000000 -0.000000\n-1.685815 2.919918 0.000000\n0.000000 0.000000 14.801810\nMg Sn\n4 2\ndirect\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.832007 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.167993 Mg\n0.666667 0.333333 0.664681 Sn\n0.666667 0.333333 0.335319 Sn\n",
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{
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"created_at": "2022-09-04T14:37:52.502136Z",
"updated_at": "2022-09-04T14:37:52.502157Z",
"structure_string": "K2 In1 Sb1 I6\n1.0\n7.550840 -0.000000 4.359479\n2.516947 7.119000 4.359479\n-0.000000 -0.000000 8.718959\nK In Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.754583 0.245417 0.245417 I\n0.245417 0.245417 0.754583 I\n0.245417 0.754583 0.754583 I\n0.245417 0.754583 0.245417 I\n0.754583 0.245417 0.754583 I\n0.754583 0.754583 0.245417 I\n",
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{
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"structure_string": "Ga1 I3\n1.0\n5.290353 0.000000 0.000000\n-2.645177 4.581580 -0.000000\n-0.000000 -0.000000 8.093947\nGa I\n1 3\ndirect\n0.666666 0.333333 0.000000 Ga\n0.333332 0.666667 0.670980 I\n0.000000 0.000000 0.000000 I\n0.333332 0.666667 0.329020 I\n",
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{
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"created_at": "2022-09-04T14:37:08.815615Z",
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"structure_string": "Ti1 Nb1 S4\n1.0\n3.397699 0.000000 -0.000000\n-3.397699 5.898412 0.000066\n-1.698849 2.936079 5.846948\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Nb\n0.672121 0.800932 0.742376 S\n0.338449 0.712785 0.251328 S\n0.661550 0.287214 0.748673 S\n0.327879 0.199067 0.257625 S\n",
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]
}