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{
"id": "jvasp-86189",
"created_at": "2022-09-04T14:35:42.247945Z",
"updated_at": "2022-09-04T14:35:42.247977Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.870921 0.000000 -0.000000\n-3.435461 5.950392 -0.000000\n-0.000000 0.000000 8.489219\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508280 0.016559 0.500000 Ag\n0.508280 0.491720 0.500000 Ag\n0.983441 0.491720 0.500000 Ag\n0.986540 0.344130 0.291944 C\n0.357589 0.344130 0.708056 C\n0.986540 0.642410 0.708056 C\n0.655870 0.642410 0.291944 C\n0.655870 0.013460 0.708056 C\n0.357589 0.013460 0.291944 C\n0.990531 0.262515 0.172125 N\n0.737485 0.728016 0.172125 N\n0.737485 0.009469 0.827875 N\n0.271984 0.262515 0.827875 N\n0.271984 0.009469 0.172125 N\n0.990531 0.728016 0.827875 N\n",
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{
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"updated_at": "2022-09-04T14:35:42.246647Z",
"structure_string": "Sm2 C3 N6\n1.0\n3.742797 -0.000000 -1.001239\n-0.141600 5.294846 -0.529323\n0.015780 0.002220 7.555211\nSm C N\n2 3 6\ndirect\n0.865683 0.928913 0.731367 Sm\n0.134317 0.071088 0.268633 Sm\n0.328118 0.405373 0.656235 C\n0.671882 0.594627 0.343765 C\n-0.000000 0.500000 0.000000 C\n0.988289 0.267814 0.976575 N\n0.689738 0.828776 0.379474 N\n0.657219 0.365544 0.314438 N\n0.011712 0.732187 0.023426 N\n0.310263 0.171225 0.620527 N\n0.342782 0.634457 0.685562 N\n",
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"volume": 149.8140178692862,
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"formula_full": "Sm2 C3 N6",
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{
"id": "jvasp-98470",
"created_at": "2022-09-04T14:35:42.244529Z",
"updated_at": "2022-09-04T14:35:42.244555Z",
"structure_string": "Li12 W6 O24\n1.0\n8.478574 -0.002879 -2.720794\n-3.729773 7.614133 -2.720794\n-0.001796 -0.002879 8.904434\nLi W O\n12 6 24\ndirect\n0.066700 0.297407 0.894373 Li\n0.630411 0.224891 0.390723 Li\n0.390722 0.630410 0.224891 Li\n0.775108 0.609276 0.369590 Li\n0.609277 0.369589 0.775108 Li\n0.224891 0.390723 0.630411 Li\n0.369589 0.775108 0.609277 Li\n0.702592 0.105626 0.933298 Li\n0.933298 0.702593 0.105627 Li\n0.894373 0.066701 0.297406 Li\n0.297406 0.894373 0.066701 Li\n0.105626 0.933298 0.702594 Li\n0.730148 0.966176 0.555595 W\n0.269851 0.033823 0.444404 W\n0.555595 0.730149 0.966178 W\n0.966176 0.555594 0.730149 W\n0.033823 0.444405 0.269851 W\n0.444405 0.269851 0.033823 W\n0.218346 0.182067 0.878758 O\n0.576623 0.248487 0.918680 O\n0.918680 0.576624 0.248488 O\n0.248488 0.918680 0.576624 O\n0.423376 0.751512 0.081321 O\n0.781653 0.817932 0.121243 O\n0.751512 0.081319 0.423376 O\n0.457762 0.140160 0.153383 O\n0.153383 0.457763 0.140160 O\n0.140160 0.153382 0.457763 O\n0.542236 0.859839 0.846617 O\n0.503451 0.811952 0.470940 O\n0.811952 0.470940 0.503451 O\n0.470939 0.503450 0.811952 O\n0.496549 0.188047 0.529060 O\n0.188047 0.529059 0.496548 O\n0.529061 0.496549 0.188048 O\n0.817932 0.121242 0.781653 O\n0.121242 0.781653 0.817933 O\n0.846616 0.542236 0.859840 O\n0.081319 0.423376 0.751513 O\n0.878756 0.218346 0.182067 O\n0.859839 0.846617 0.542237 O\n0.182066 0.878758 0.218347 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Li12 W6 O24",
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{
"id": "jvasp-15530",
"created_at": "2022-09-04T14:35:42.240245Z",
"updated_at": "2022-09-04T14:35:42.240275Z",
"structure_string": "Th1 Si2 Ru2\n1.0\n3.938392 -0.000000 -1.556586\n-0.615216 3.890043 -1.556586\n-0.007127 -0.008342 5.742617\nTh Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.632411 0.632412 0.264824 Si\n0.367586 0.367587 0.735174 Si\n0.749999 0.250000 0.499999 Ru\n0.249999 0.750000 0.499999 Ru\n",
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"formula_full": "Th1 Si2 Ru2",
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"spacegroup": 139
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{
"id": "jvasp-86770",
"created_at": "2022-09-04T14:35:42.240094Z",
"updated_at": "2022-09-04T14:35:42.240116Z",
"structure_string": "Rb2 Cr2 Cl6\n1.0\n6.164271 0.022637 -0.272324\n-0.174876 6.004170 -3.459366\n0.043422 0.013045 6.965051\nRb Cr Cl\n2 2 6\ndirect\n0.756708 0.333368 0.666735 Rb\n0.243290 0.666633 0.333265 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.224662 0.675588 0.838271 Cl\n0.224663 0.162684 0.838271 Cl\n0.303492 0.166964 0.333927 Cl\n0.775337 0.324413 0.161729 Cl\n0.775336 0.837317 0.161729 Cl\n0.696507 0.833038 0.666073 Cl\n",
"nsites": 10,
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"Cl"
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"density_atomic": 0.038735701203431394,
"volume": 258.1597773971406,
"volume_molar": 15.54674518055847,
"formula_full": "Rb2 Cr2 Cl6",
"formula_reduced": "RbCrCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-71536",
"created_at": "2022-09-04T14:35:42.234627Z",
"updated_at": "2022-09-04T14:35:42.234652Z",
"structure_string": "Be1 Cr1 Sn2\n1.0\n3.115189 -0.000000 0.000000\n0.000000 3.115189 -0.000000\n0.000000 -0.000000 7.890532\nBe Cr Sn\n1 1 2\ndirect\n0.000000 0.000000 0.562568 Be\n0.500000 0.500000 0.691650 Cr\n0.000000 0.000000 0.924673 Sn\n0.500000 0.500000 0.321108 Sn\n",
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"elements": [
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{
"id": "jvasp-96795",
"created_at": "2022-09-04T14:35:42.233422Z",
"updated_at": "2022-09-04T14:35:42.233432Z",
"structure_string": "K2 Na2 S4 O14\n1.0\n5.875074 -0.117401 -0.078094\n-0.684338 6.960259 -1.349020\n-0.008269 0.097222 7.319642\nK Na S O\n2 2 4 14\ndirect\n0.208086 0.781679 0.431374 K\n0.791912 0.218320 0.568626 K\n0.189683 0.652260 0.900889 Na\n0.810316 0.347740 0.099111 Na\n0.694350 0.716732 0.687171 S\n0.717286 0.830426 0.097441 S\n0.282713 0.169574 0.902559 S\n0.305648 0.283268 0.312829 S\n0.716602 0.840753 0.549872 O\n0.224338 0.977812 0.798076 O\n0.283397 0.159247 0.450128 O\n0.117957 0.400136 0.309951 O\n0.469038 0.611775 0.690615 O\n0.109457 0.299907 0.890822 O\n0.890542 0.700093 0.109178 O\n0.271899 0.121689 0.117485 O\n0.530961 0.388225 0.309386 O\n0.882042 0.599864 0.690050 O\n0.514020 0.256527 0.882920 O\n0.728100 0.878311 0.882515 O\n0.485979 0.743473 0.117080 O\n0.775661 0.022188 0.201924 O\n",
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"formula_full": "K2 Na2 S4 O14",
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{
"id": "jvasp-71469",
"created_at": "2022-09-04T14:35:42.223765Z",
"updated_at": "2022-09-04T14:35:42.223787Z",
"structure_string": "Be1 Te2 Pt1\n1.0\n3.335951 0.000000 0.000000\n0.000000 3.335951 -0.000000\n0.000000 0.000000 7.946694\nBe Te Pt\n1 2 1\ndirect\n0.000000 0.000000 0.595635 Be\n0.000000 0.000000 0.914672 Te\n0.500000 0.500000 0.330021 Te\n0.500000 0.500000 0.659670 Pt\n",
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{
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"created_at": "2022-09-04T14:35:42.223568Z",
"updated_at": "2022-09-04T14:35:42.223589Z",
"structure_string": "Ba4 Ca1 Sn1\n1.0\n0.000000 5.160848 5.160848\n5.160848 0.000000 5.160848\n5.160848 5.160848 0.000000\nBa Ca Sn\n4 1 1\ndirect\n0.119196 0.626935 0.626935 Ba\n0.626935 0.626935 0.626935 Ba\n0.626935 0.119196 0.626935 Ba\n0.626935 0.626935 0.119196 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Rb1 Mn1 Se2\n1.0\n3.823026 0.000000 -1.111946\n-0.323415 3.809322 -1.111946\n0.126574 0.137775 7.563200\nRb Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.499999 Mn\n0.650246 0.650246 0.300492 Se\n0.349753 0.349754 0.699507 Se\n",
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{
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"created_at": "2022-09-04T14:35:42.221295Z",
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{
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"structure_string": "Na4 Pt1 O4\n1.0\n0.000043 -2.317154 -2.317007\n2.226764 4.624866 -2.307273\n6.708389 -0.004226 2.320541\nNa Pt O\n4 1 4\ndirect\n0.996167 0.018899 0.976461 Na\n0.827680 0.463074 0.195490 Na\n0.399577 0.179078 0.622810 Na\n0.567992 0.734886 0.403770 Na\n0.197853 0.598978 0.799628 Pt\n0.396785 0.725687 0.071004 O\n0.998913 0.472274 0.528257 O\n0.768478 0.835028 0.704707 O\n0.627248 0.362936 0.894558 O\n",
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"spacegroup": 12
}
]
}