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{
"id": "jvasp-118955",
"created_at": "2022-09-04T14:38:30.838576Z",
"updated_at": "2022-09-04T14:38:30.838595Z",
"structure_string": "Tl2 Bi2 F8\n1.0\n5.541511 -0.022354 -4.377342\n-1.313937 5.383531 -4.377342\n0.017627 0.022354 7.061809\nTl Bi F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.375000 0.423232 0.548232 F\n0.875000 0.826768 0.451768 F\n0.576768 0.125000 0.951768 F\n0.875000 0.423233 0.048233 F\n0.173232 0.625000 0.048232 F\n0.375000 0.826767 0.951768 F\n0.173232 0.125000 0.548232 F\n0.576768 0.625000 0.451768 F\n",
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{
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"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
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"formula_full": "Li2 Mn4 Ni2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-39257",
"created_at": "2022-09-04T14:38:04.336210Z",
"updated_at": "2022-09-04T14:38:04.336223Z",
"structure_string": "Li2 Lu6\n1.0\n6.761390 0.000043 -0.000460\n-3.380658 5.855361 0.000209\n-0.000367 -0.000020 5.342712\nLi Lu\n2 6\ndirect\n0.666667 0.333322 0.250002 Li\n0.333337 0.666678 0.749999 Li\n0.832467 0.167566 0.749969 Lu\n0.335103 0.167547 0.750031 Lu\n0.832451 0.664902 0.749999 Lu\n0.167526 0.832431 0.250032 Lu\n0.664897 0.832454 0.249969 Lu\n0.167546 0.335094 0.250003 Lu\n",
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"elements": [
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"volume": 211.52077030323616,
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"spacegroup": 194
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{
"id": "jvasp-48172",
"created_at": "2022-09-04T14:36:08.859022Z",
"updated_at": "2022-09-04T14:36:08.859050Z",
"structure_string": "Li5 Ti2 Co5 O12\n1.0\n5.028144 0.007586 -0.001870\n-2.515833 -4.408964 0.010575\n-1.888921 0.059361 -9.548883\nLi Ti Co O\n5 2 5 12\ndirect\n0.332049 0.157523 0.993577 Li\n0.819828 0.148275 0.506137 Li\n0.176076 0.858579 0.503614 Li\n0.918208 0.835455 0.749995 Li\n0.687664 0.868234 0.996904 Li\n0.253422 0.505498 0.750068 Ti\n0.753262 0.506071 0.250120 Ti\n0.405345 0.818896 0.245502 Co\n0.499431 0.504993 0.499583 Co\n0.582794 0.165510 0.750015 Co\n0.100447 0.194361 0.254125 Co\n0.011651 0.515671 0.000705 Co\n0.524004 0.829423 0.633825 O\n0.228748 0.182411 0.633464 O\n0.479573 0.183031 0.369470 O\n0.118542 0.511550 0.377234 O\n0.613640 0.479423 0.864953 O\n0.308660 0.833497 0.866349 O\n0.955561 0.187827 0.866567 O\n0.026986 0.832564 0.128166 O\n0.389283 0.504158 0.122696 O\n0.711182 0.185903 0.131119 O\n0.863652 0.475907 0.635078 O\n0.797228 0.829641 0.370677 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Li5 Ti2 Co5 O12",
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{
"id": "jvasp-12971",
"created_at": "2022-09-04T14:37:13.931179Z",
"updated_at": "2022-09-04T14:37:13.931198Z",
"structure_string": "Ti4 Bi2 O11\n1.0\n3.686774 0.000000 0.936577\n1.733718 7.389252 0.899995\n-0.009414 -0.000169 7.761718\nTi Bi O\n4 2 11\ndirect\n0.337513 0.107319 0.217655 Ti\n0.662488 0.892681 0.782345 Ti\n0.381052 0.705273 0.532624 Ti\n0.618949 0.294726 0.467376 Ti\n0.891523 0.358084 0.858871 Bi\n0.108478 0.641916 0.141129 Bi\n0.499999 -0.000000 0.000000 O\n0.855348 0.719488 0.569816 O\n0.708212 0.633717 0.949858 O\n0.799572 0.161301 0.239553 O\n0.563483 0.541625 0.331411 O\n0.436518 0.458375 0.668589 O\n0.375256 0.895545 0.353942 O\n0.624745 0.104455 0.646057 O\n0.291789 0.366282 0.050142 O\n0.200429 0.838698 0.760446 O\n0.144653 0.280512 0.430183 O\n",
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"elements": [
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"chemical_system": "Bi-O-Ti",
"density": 6.166135102976053,
"density_atomic": 0.08037290903137616,
"volume": 211.51405622712375,
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"formula_full": "Ti4 Bi2 O11",
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"spacegroup": 12
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{
"id": "jvasp-56188",
"created_at": "2022-09-04T14:37:13.350333Z",
"updated_at": "2022-09-04T14:37:13.350352Z",
"structure_string": "Tb4 Mg3 Co2\n1.0\n0.000000 7.469745 -0.016974\n3.689144 0.000000 0.000000\n0.000000 -2.745876 -7.668782\nTb Mg Co\n4 3 2\ndirect\n0.602166 0.500000 0.824335 Tb\n0.397834 0.500000 0.175664 Tb\n0.096344 0.500000 0.725210 Tb\n0.903656 0.500000 0.274789 Tb\n0.705919 0.000000 0.498491 Mg\n0.000000 0.000000 0.000000 Mg\n0.294080 0.000000 0.501508 Mg\n0.651880 0.000000 0.109606 Co\n0.348120 0.000000 0.890393 Co\n",
"nsites": 9,
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"density": 6.488912527136582,
"density_atomic": 0.04255313068058349,
"volume": 211.5003022352618,
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"formula_full": "Tb4 Mg3 Co2",
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{
"id": "jvasp-9937",
"created_at": "2022-09-04T14:37:13.191307Z",
"updated_at": "2022-09-04T14:37:13.191325Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n3.342593 0.000000 0.000000\n-1.671296 5.694930 0.000000\n0.000000 -0.000000 11.110044\nZn Bi O\n2 4 8\ndirect\n0.400753 0.801508 0.750000 Zn\n0.599245 0.198492 0.250000 Zn\n0.867070 0.734144 0.076270 Bi\n0.132928 0.265856 0.923730 Bi\n0.867070 0.734144 0.423730 Bi\n0.132928 0.265856 0.576270 Bi\n0.222148 0.444298 0.385346 O\n0.777850 0.555702 0.614653 O\n0.777850 0.555702 0.885346 O\n0.222148 0.444298 0.114654 O\n0.005418 0.010837 0.250000 O\n0.994580 0.989163 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:59.986093Z",
"updated_at": "2022-09-04T14:37:59.986115Z",
"structure_string": "Yb2 Mg6\n1.0\n3.392878 -5.876638 -0.000000\n3.392878 5.876638 0.000000\n-0.000000 -0.000000 5.303154\nYb Mg\n2 6\ndirect\n0.333333 0.666667 0.749999 Yb\n0.666667 0.333333 0.250000 Yb\n0.839101 0.678203 0.749999 Mg\n0.321798 0.160899 0.749999 Mg\n0.839101 0.160899 0.749999 Mg\n0.160899 0.839101 0.250000 Mg\n0.678203 0.839101 0.250000 Mg\n0.160899 0.321798 0.250000 Mg\n",
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"volume": 211.4761607313049,
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{
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"created_at": "2022-09-04T14:36:05.674053Z",
"updated_at": "2022-09-04T14:36:05.674081Z",
"structure_string": "Li1 Bi3 I2 O4\n1.0\n7.232201 0.018566 0.000000\n-5.047930 5.179139 0.000000\n0.000000 0.000000 5.631735\nLi Bi I O\n1 3 2 4\ndirect\n0.296681 0.703320 0.500000 Li\n0.839959 0.160042 0.000000 Bi\n0.169964 0.830037 0.000000 Bi\n0.667474 0.332528 0.500000 Bi\n0.008745 0.991255 0.500000 I\n0.502195 0.497806 0.000000 I\n0.506021 -0.001472 0.751575 O\n0.001473 0.493980 0.248426 O\n0.001473 0.493980 0.751575 O\n0.506021 -0.001472 0.248426 O\n",
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{
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"structure_string": "Ho2 B8 Rh8\n1.0\n5.323644 0.000000 0.000000\n0.000000 5.323644 0.000000\n-0.000000 0.000000 7.461316\nHo B Rh\n2 8 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.667886 0.000000 0.147930 B\n0.500000 0.167886 0.647930 B\n0.500000 0.832113 0.647930 B\n0.332113 0.000000 0.147930 B\n0.167886 0.500000 0.352070 B\n0.000000 0.667886 0.852071 B\n0.000000 0.332113 0.852071 B\n0.832113 0.500000 0.352070 B\n0.751508 0.000000 0.853963 Rh\n0.000000 0.751508 0.146038 Rh\n0.000000 0.248492 0.146038 Rh\n0.748491 0.500000 0.646038 Rh\n0.251508 0.500000 0.646038 Rh\n0.500000 0.251508 0.353962 Rh\n0.500000 0.748491 0.353962 Rh\n0.248492 0.000000 0.853963 Rh\n",
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{
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"created_at": "2022-09-04T14:36:08.851250Z",
"updated_at": "2022-09-04T14:36:08.851261Z",
"structure_string": "Pr3 Cd3 Pd3\n1.0\n7.761364 -0.000000 -0.000000\n-3.880681 6.721538 0.000000\n-0.000000 0.000000 4.053098\nPr Cd Pd\n3 3 3\ndirect\n0.406285 0.406285 0.500000 Pr\n0.000000 0.593715 0.500000 Pr\n0.593715 0.000000 0.500000 Pr\n0.747315 0.747315 0.000000 Cd\n0.252685 0.000000 0.000000 Cd\n0.000000 0.252685 0.000000 Cd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n",
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},
{
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"created_at": "2022-09-04T14:38:09.432298Z",
"updated_at": "2022-09-04T14:38:09.432312Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.068958 0.003986 0.004884\n-0.011000 8.151933 0.061724\n-0.012580 -0.905185 8.444733\nCa Cr O\n4 4 8\ndirect\n0.751979 0.931490 0.334953 Ca\n0.251983 0.088591 0.693249 Ca\n0.751995 0.195995 0.055228 Ca\n0.251974 0.824092 0.972974 Ca\n0.752009 0.728325 0.622933 Cr\n0.251945 0.562193 0.213081 Cr\n0.752025 0.457899 0.815131 Cr\n0.251959 0.291744 0.405263 Cr\n0.751967 0.186678 0.511278 O\n0.252021 0.615831 0.750467 O\n0.751940 0.404261 0.277743 O\n0.252002 0.833392 0.516911 O\n0.751983 0.973393 0.848217 O\n0.751953 0.695762 0.140945 O\n0.251977 0.046696 0.179981 O\n0.252017 0.324320 0.887255 O\n",
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"formula_full": "Ca4 Cr4 O8",
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}
]
}