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{
"id": "jvasp-47076",
"created_at": "2022-09-04T14:38:05.626880Z",
"updated_at": "2022-09-04T14:38:05.626906Z",
"structure_string": "Li3 V1 O2 F2\n1.0\n0.000017 2.014742 2.014742\n-4.193845 0.040646 -4.070142\n-4.193846 -4.070141 0.040645\nLi V O F\n3 1 2 2\ndirect\n0.999749 0.500655 0.000589 Li\n-0.000155 0.500588 0.500588 Li\n0.999746 0.000586 0.500654 Li\n0.999777 0.000643 0.000646 V\n0.499787 0.762355 0.238933 O\n0.499787 0.238934 0.762354 O\n0.493934 0.247716 0.247716 F\n0.505667 0.753583 0.753582 F\n",
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{
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"structure_string": "Li4 Cr3 Ga1 O8\n1.0\n4.406586 2.544133 0.000681\n2.938214 -1.695679 4.774038\n2.937664 -5.088162 -0.000069\nLi Cr Ga O\n4 3 1 8\ndirect\n0.995576 0.001558 0.999220 Li\n0.004422 0.998442 0.500780 Li\n0.500000 -0.000000 0.250000 Li\n0.500000 -0.000000 0.750000 Li\n-0.000001 0.500000 -0.000018 Cr\n-0.000000 0.500000 0.500017 Cr\n0.499999 0.500000 0.750000 Cr\n0.500000 0.500000 0.250000 Ga\n0.240982 0.272810 0.363586 O\n0.241747 0.275980 0.862001 O\n0.742865 0.273137 0.112349 O\n0.257133 0.726864 0.387651 O\n0.257131 0.726866 0.885498 O\n0.759019 0.727190 0.136414 O\n0.742868 0.273134 0.614501 O\n0.758252 0.724019 0.638000 O\n",
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"formula_full": "Li4 Cr3 Ga1 O8",
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{
"id": "jvasp-30047",
"created_at": "2022-09-04T14:38:05.616215Z",
"updated_at": "2022-09-04T14:38:05.616233Z",
"structure_string": "B1 N1\n1.0\n1.256818 0.000000 3.303894\n1.256818 0.000000 -3.303894\n-1.256818 2.173385 0.000000\nB N\n1 1\ndirect\n0.000126 0.000126 0.000251 B\n0.666575 0.666575 0.333148 N\n",
"nsites": 2,
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{
"id": "jvasp-18304",
"created_at": "2022-09-04T14:38:05.606293Z",
"updated_at": "2022-09-04T14:38:05.606319Z",
"structure_string": "Al1 Fe3 C1\n1.0\n3.748100 0.000000 0.000000\n-0.000000 3.748100 0.000000\n-0.000000 -0.000000 3.748100\nAl Fe C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Al1 Fe3 C1",
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"spacegroup": 221
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{
"id": "jvasp-22908",
"created_at": "2022-09-04T14:38:05.601756Z",
"updated_at": "2022-09-04T14:38:05.601795Z",
"structure_string": "Sr10 P6 S1 O24\n1.0\n4.928442 -8.536311 -0.000000\n4.928442 8.536311 0.000000\n-0.000000 0.000000 7.234360\nSr P S O\n10 6 1 24\ndirect\n0.243536 0.985941 0.742321 Sr\n0.014059 0.257596 0.742321 Sr\n0.742404 0.756464 0.742321 Sr\n0.985941 0.742404 0.257679 Sr\n0.756464 0.014059 0.257679 Sr\n0.257596 0.243536 0.257679 Sr\n0.333333 0.666667 0.481017 Sr\n0.666667 0.333333 0.518983 Sr\n0.333333 0.666667 0.978880 Sr\n0.666667 0.333333 0.021120 Sr\n0.601314 0.630342 0.247257 P\n0.029028 0.398685 0.247257 P\n0.630342 0.029028 0.752743 P\n0.970971 0.601314 0.752743 P\n0.398685 0.369657 0.752743 P\n0.369657 0.970972 0.247257 P\n0.000000 0.000000 0.500000 S\n0.577702 0.465198 0.794611 O\n0.520119 0.848947 0.738755 O\n0.689542 0.754849 0.094363 O\n0.151052 0.671172 0.738755 O\n0.479880 0.151052 0.261245 O\n0.671172 0.520119 0.261245 O\n0.848947 0.328828 0.261245 O\n0.422297 0.534801 0.205389 O\n0.465198 0.887496 0.205389 O\n0.887496 0.422297 0.794611 O\n0.534801 0.112504 0.794611 O\n0.900308 0.618584 0.568695 O\n0.934693 0.689542 0.905637 O\n0.310458 0.245151 0.905637 O\n0.754849 0.065307 0.905637 O\n0.099692 0.381416 0.431305 O\n0.618584 0.718276 0.431305 O\n0.281724 0.900308 0.431305 O\n0.112504 0.577702 0.205389 O\n0.381416 0.281724 0.568695 O\n0.718276 0.099692 0.568695 O\n0.328828 0.479880 0.738755 O\n0.065307 0.310458 0.094363 O\n0.245151 0.934693 0.094363 O\n",
"nsites": 41,
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],
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"formula_full": "Sr10 P6 S1 O24",
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"formula_anonymous": "AB6C10D24",
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{
"id": "jvasp-42275",
"created_at": "2022-09-04T14:38:05.598126Z",
"updated_at": "2022-09-04T14:38:05.598147Z",
"structure_string": "Li2 Co4 O3 F8\n1.0\n4.889875 0.020535 -0.108311\n-0.715687 6.162617 -0.058410\n-1.759312 -2.369838 6.169885\nLi Co O F\n2 4 3 8\ndirect\n0.677061 0.198544 0.412367 Li\n0.322938 0.801457 0.587634 Li\n0.898491 0.249134 0.970822 Co\n0.339208 0.372155 0.778797 Co\n0.660792 0.627847 0.221204 Co\n0.101508 0.750866 0.029179 Co\n0.728834 0.526374 0.951564 O\n0.271166 0.473627 0.048437 O\n-0.000000 0.000001 0.000000 O\n0.051519 0.802264 0.333622 F\n0.468057 0.106149 0.815369 F\n0.948480 0.197737 0.666379 F\n0.379354 0.282892 0.506242 F\n0.797340 0.366048 0.254369 F\n0.202659 0.633953 0.745632 F\n0.620646 0.717110 0.493759 F\n0.531942 0.893852 0.184632 F\n",
"nsites": 17,
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"elements": [
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"Co",
"O",
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"chemical_system": "Co-F-Li-O",
"density": 4.057848891602645,
"density_atomic": 0.0923994089650972,
"volume": 183.98386083207038,
"volume_molar": 6.5175100441116385,
"formula_full": "Li2 Co4 O3 F8",
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{
"id": "jvasp-46005",
"created_at": "2022-09-04T14:38:05.594338Z",
"updated_at": "2022-09-04T14:38:05.594364Z",
"structure_string": "Sr2 Hf1 O4\n1.0\n-0.000000 4.095311 -0.000000\n2.047656 -2.047656 6.401400\n4.095311 -0.000000 -0.000000\nSr Hf O\n2 1 4\ndirect\n0.647404 0.294807 0.352596 Sr\n0.352595 0.705193 0.647405 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.835871 0.671745 0.164129 O\n0.164128 0.328255 0.835872 O\n",
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],
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"volume": 107.3615421960758,
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-32431",
"created_at": "2022-09-04T14:38:05.591333Z",
"updated_at": "2022-09-04T14:38:05.591361Z",
"structure_string": "H26 C8 N2 F4\n1.0\n5.250422 0.000000 0.000000\n0.000000 6.403100 0.000000\n0.000000 0.000000 8.578212\nH C N F\n26 8 2 4\ndirect\n0.987897 0.750000 0.005255 H\n0.742673 0.891487 0.392184 H\n0.633642 0.250000 0.250000 H\n0.742673 0.891487 0.107816 H\n0.257327 0.108513 0.607816 H\n0.742673 0.608513 0.392184 H\n0.257327 0.391487 0.892184 H\n0.742673 0.608513 0.107816 H\n0.987897 0.750000 0.494745 H\n0.691261 0.439540 0.644725 H\n0.065381 0.078079 0.250000 H\n0.012102 0.250000 0.994745 H\n0.308739 0.939540 0.355275 H\n0.308739 0.939540 0.144725 H\n0.366358 0.750000 0.750000 H\n0.691261 0.060460 0.855275 H\n0.691261 0.060460 0.644725 H\n0.934619 0.921921 0.750000 H\n0.012102 0.250000 0.505254 H\n0.691261 0.439540 0.855275 H\n0.065381 0.421921 0.250000 H\n0.308739 0.560460 0.355275 H\n0.934619 0.578079 0.750000 H\n0.257327 0.391487 0.607816 H\n0.257327 0.108513 0.892184 H\n0.308739 0.560460 0.144725 H\n0.139526 0.250000 0.606612 C\n0.809465 0.441071 0.750000 C\n0.860474 0.750000 0.393388 C\n0.809465 0.058929 0.750000 C\n0.860474 0.750000 0.106612 C\n0.190535 0.941071 0.250000 C\n0.139526 0.250000 0.893388 C\n0.190535 0.558929 0.250000 C\n0.974984 0.250000 0.750000 N\n0.025016 0.750000 0.250000 N\n0.362704 0.750000 0.884539 F\n0.362704 0.750000 0.615461 F\n0.637295 0.250000 0.115461 F\n0.637295 0.250000 0.384539 F\n",
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},
{
"id": "jvasp-46863",
"created_at": "2022-09-04T14:38:05.589777Z",
"updated_at": "2022-09-04T14:38:05.589815Z",
"structure_string": "Li3 Cr3 Co1 O8\n1.0\n5.041783 1.488613 -2.471481\n1.633956 -5.534041 -0.000000\n1.633956 -2.525803 -4.924015\nLi Cr Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 -0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n0.215756 0.235326 0.019570 O\n0.215756 0.235326 0.529347 O\n0.215756 0.745103 0.019570 O\n0.227466 0.742488 0.515023 O\n0.772535 0.257512 0.484977 O\n0.784245 0.254897 0.980430 O\n0.784245 0.764674 0.470653 O\n0.784245 0.764674 0.980430 O\n",
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{
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"created_at": "2022-09-04T14:38:05.588491Z",
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"structure_string": "Mg1 Nb1 Ru2\n1.0\n0.000000 3.137033 3.137033\n3.137033 -0.000000 3.137033\n3.137033 3.137033 0.000000\nMg Nb Ru\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Mg\n0.749999 0.749999 0.749999 Nb\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
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{
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"created_at": "2022-09-04T14:38:05.588216Z",
"updated_at": "2022-09-04T14:38:05.588248Z",
"structure_string": "Fe2 Br6\n1.0\n5.538117 0.012291 4.162546\n2.085423 5.130487 4.162547\n0.018219 0.012288 6.928001\nFe Br\n2 6\ndirect\n0.333549 0.333549 0.333549 Fe\n0.666451 0.666452 0.666451 Fe\n0.721610 0.433462 0.076008 Br\n0.076007 0.721611 0.433462 Br\n0.433462 0.076008 0.721610 Br\n0.278390 0.566539 0.923993 Br\n0.923993 0.278390 0.566539 Br\n0.566538 0.923993 0.278391 Br\n",
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"formula_full": "Fe2 Br6",
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{
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"created_at": "2022-09-04T14:38:05.586655Z",
"updated_at": "2022-09-04T14:38:05.586685Z",
"structure_string": "Li1 Tb1 Hg2\n1.0\n0.000000 3.540286 3.540286\n3.540286 0.000000 3.540286\n3.540286 3.540286 0.000000\nTb Li Hg\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Tb\n0.249999 0.249999 0.249999 Li\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
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}
]
}