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{
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{
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"structure_string": "Na2 Lu2 Ti4 O12\n1.0\n5.244559 -0.000000 0.000000\n0.000000 5.496092 0.000000\n-0.000000 -0.000000 7.541518\nNa Lu Ti O\n2 2 4 12\ndirect\n0.493242 0.711521 0.500000 Na\n0.993242 0.288479 -0.000000 Na\n0.020181 0.172994 0.500000 Lu\n0.520181 0.827006 -0.000000 Lu\n0.510924 0.265041 0.752266 Ti\n0.010924 0.734959 0.252265 Ti\n0.510924 0.265041 0.247735 Ti\n0.010924 0.734959 0.747735 Ti\n0.683888 0.561484 0.191929 O\n0.782549 0.037556 0.795295 O\n0.683888 0.561484 0.808072 O\n0.782549 0.037556 0.204706 O\n0.282549 0.962443 0.295294 O\n0.615617 0.279627 0.500000 O\n0.416238 0.220231 -0.000000 O\n0.115617 0.720373 -0.000000 O\n0.183888 0.438516 0.308071 O\n0.916238 0.779768 0.500000 O\n0.183888 0.438516 0.691929 O\n0.282549 0.962443 0.704706 O\n",
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{
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"created_at": "2022-09-04T14:38:20.368751Z",
"updated_at": "2022-09-04T14:38:20.368771Z",
"structure_string": "Sm4 Mn2 Ni2 O12\n1.0\n0.000000 5.331990 -0.000372\n5.567448 0.000000 0.000000\n0.000000 -5.297684 -7.613791\nSm Mn Ni O\n4 2 2 12\ndirect\n0.765507 0.437340 0.250539 Sm\n0.765508 0.062660 0.750539 Sm\n0.234493 0.562661 0.749460 Sm\n0.234492 0.937340 0.249460 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.259777 0.288371 0.952616 O\n0.740224 0.788371 0.547384 O\n0.259776 0.211629 0.452616 O\n0.654946 0.478011 0.743707 O\n0.837146 0.195612 0.045060 O\n0.162855 0.804388 0.954940 O\n0.345054 0.521989 0.256293 O\n0.837146 0.304388 0.545060 O\n0.162854 0.695612 0.454940 O\n0.345054 0.978011 0.756293 O\n0.654946 0.021989 0.243707 O\n0.740224 0.711630 0.047384 O\n",
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{
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"created_at": "2022-09-04T14:38:05.793823Z",
"updated_at": "2022-09-04T14:38:05.793833Z",
"structure_string": "Al4 Co4 O12\n1.0\n6.219081 -0.047702 0.091750\n-0.495114 6.199525 -0.091750\n-0.625373 0.581879 4.939383\nAl Co O\n4 4 12\ndirect\n0.217478 0.593002 0.700576 Al\n0.406999 0.782522 0.200576 Al\n0.593002 0.217478 0.799423 Al\n0.782523 0.406998 0.299424 Al\n0.087308 0.087308 0.750000 Co\n0.260806 0.260805 0.250000 Co\n0.739195 0.739195 0.750000 Co\n0.912693 0.912692 0.250000 Co\n0.800798 0.020622 0.883646 O\n0.716916 0.451026 0.622594 O\n0.548974 0.283085 0.122594 O\n0.645443 0.869312 0.397643 O\n0.354558 0.130688 0.602356 O\n0.130688 0.354558 0.897643 O\n0.283085 0.548974 0.377405 O\n0.199203 0.979378 0.116353 O\n0.869313 0.645442 0.102356 O\n0.020622 0.800797 0.616353 O\n0.451026 0.716915 0.877405 O\n0.979379 0.199203 0.383647 O\n",
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{
"id": "jvasp-32794",
"created_at": "2022-09-04T14:38:04.299440Z",
"updated_at": "2022-09-04T14:38:04.299456Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n6.191459 0.000000 -0.961761\n0.000000 6.733385 0.000000\n-0.001336 0.000000 12.039999\nNb Se Cl\n4 4 12\ndirect\n0.073921 0.354599 0.145600 Nb\n0.073920 0.645402 0.645600 Nb\n0.926079 0.354599 0.354400 Nb\n0.926079 0.645402 0.854400 Nb\n0.174201 0.068743 0.302246 Se\n0.825799 0.068743 0.197754 Se\n0.174201 0.931258 0.802246 Se\n0.825798 0.931258 0.697754 Se\n0.747117 0.551595 0.195334 Cl\n0.841537 0.320203 0.955385 Cl\n0.747117 0.448406 0.695334 Cl\n0.841538 0.679798 0.455385 Cl\n0.361856 0.794517 0.567029 Cl\n0.638144 0.794517 0.932972 Cl\n0.158462 0.679798 0.044615 Cl\n0.252883 0.448406 0.804666 Cl\n0.361856 0.205484 0.067029 Cl\n0.638144 0.205484 0.432972 Cl\n0.252883 0.551595 0.304666 Cl\n0.158462 0.320203 0.544615 Cl\n",
"nsites": 20,
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{
"id": "jvasp-54973",
"created_at": "2022-09-04T14:38:10.600161Z",
"updated_at": "2022-09-04T14:38:10.600184Z",
"structure_string": "Na2 B2 C8 N8\n1.0\n7.213470 0.000000 4.164699\n2.404490 6.800925 4.164699\n-0.000000 -0.000000 8.329398\nNa B C N\n2 2 8 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.375000 0.375000 0.375000 Na\n0.875000 0.874999 0.875001 B\n0.125000 0.125000 0.125000 B\n0.108188 0.797270 0.797271 C\n0.797271 0.797270 0.797271 C\n0.797271 0.108187 0.797271 C\n0.202729 0.202729 0.202729 C\n0.202729 0.891812 0.202729 C\n0.202729 0.202729 0.891813 C\n0.797271 0.797270 0.108188 C\n0.891813 0.202729 0.202729 C\n0.740444 0.278667 0.740444 N\n0.259556 0.721332 0.259557 N\n0.259556 0.259556 0.259556 N\n0.278668 0.740443 0.740444 N\n0.740444 0.740443 0.740444 N\n0.721332 0.259556 0.259556 N\n0.740444 0.740443 0.278668 N\n0.259556 0.259556 0.721333 N\n",
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{
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"created_at": "2022-09-04T14:38:11.956768Z",
"updated_at": "2022-09-04T14:38:11.956790Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611502 0.091927\n6.941678 0.000000 0.000000\n0.000000 -1.845256 -12.506862\nNb Se Br\n4 4 12\ndirect\n0.071686 0.642251 0.149592 Nb\n0.928313 0.642251 0.350408 Nb\n0.928313 0.357750 0.850407 Nb\n0.071686 0.357750 0.649592 Nb\n0.166040 0.083597 0.800281 Se\n0.166041 0.916403 0.300281 Se\n0.833959 0.916403 0.199719 Se\n0.833958 0.083597 0.699719 Se\n0.158275 0.687862 0.543843 Br\n0.158275 0.312138 0.043843 Br\n0.257237 0.564961 0.807333 Br\n0.742762 0.564961 0.692667 Br\n0.742762 0.435039 0.192667 Br\n0.634368 0.798883 0.426649 Br\n0.365631 0.201118 0.573350 Br\n0.634368 0.201118 0.926649 Br\n0.841724 0.687862 0.956157 Br\n0.365631 0.798883 0.073351 Br\n0.257237 0.435039 0.307333 Br\n0.841724 0.312138 0.456157 Br\n",
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{
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"created_at": "2022-09-04T14:38:11.004336Z",
"updated_at": "2022-09-04T14:38:11.004363Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n-5.140398 0.036958 0.016420\n-0.036515 -5.140423 0.017315\n2.461525 2.428307 9.665674\nLi Co Si O\n2 2 4 12\ndirect\n0.111163 0.142439 0.331516 Li\n0.892440 0.361159 0.831517 Li\n0.716996 0.228152 0.505910 Co\n0.978152 0.966995 0.005910 Co\n0.398936 0.016537 0.833551 Si\n0.299927 0.430034 0.661466 Si\n0.180035 0.549922 0.161465 Si\n0.766539 0.648936 0.333550 Si\n0.800658 0.348504 0.361259 O\n0.763570 0.868382 0.475753 O\n0.494976 0.656597 0.213106 O\n0.406602 0.744972 0.713108 O\n0.359451 0.298124 0.510172 O\n0.048126 0.609450 0.010172 O\n0.618379 0.013569 0.975754 O\n0.144627 0.234581 0.163013 O\n0.984585 0.394627 0.663013 O\n0.098503 0.050654 0.861258 O\n0.483107 0.274851 0.775540 O\n0.024856 0.733108 0.275540 O\n",
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{
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"created_at": "2022-09-04T14:38:12.308226Z",
"updated_at": "2022-09-04T14:38:12.308237Z",
"structure_string": "Te4 Pb4 O12\n1.0\n5.366830 0.000000 0.000000\n-0.000000 5.366830 -0.000000\n-0.000000 0.000000 12.018337\nTe Pb O\n4 4 12\ndirect\n0.252863 0.256932 0.487694 Te\n0.256932 0.747137 0.237694 Te\n0.747137 0.743068 0.987695 Te\n0.743068 0.252863 0.737695 Te\n0.751294 0.243570 0.252223 Pb\n0.243570 0.248706 0.002223 Pb\n0.248706 0.756430 0.752223 Pb\n0.756430 0.751294 0.502223 Pb\n0.605978 0.978746 0.088385 O\n0.978746 0.394022 0.838385 O\n0.877822 0.521757 0.096349 O\n0.122178 0.478243 0.596349 O\n0.021253 0.605978 0.338385 O\n0.521757 0.122178 0.846350 O\n0.119713 0.066478 0.200548 O\n0.478243 0.877822 0.346349 O\n0.880287 0.933522 0.700548 O\n0.394022 0.021253 0.588385 O\n0.066478 0.880287 0.950548 O\n0.933522 0.119713 0.450548 O\n",
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{
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"created_at": "2022-09-04T14:38:10.600690Z",
"updated_at": "2022-09-04T14:38:10.600713Z",
"structure_string": "Lu6 Al2 O12\n1.0\n4.309798 5.391755 0.000000\n-4.309798 5.391755 0.000000\n0.000000 0.000000 5.265811\nLu Al O\n6 2 12\ndirect\n0.297568 0.912992 0.477633 Lu\n0.087007 0.702431 0.977633 Lu\n0.397863 0.397863 0.429667 Lu\n0.602136 0.602136 0.929666 Lu\n0.702431 0.087007 0.977633 Lu\n0.912992 0.297568 0.477633 Lu\n0.195233 0.195233 0.010089 Al\n0.804767 0.804767 0.510089 Al\n0.892391 0.579545 0.682533 O\n0.420454 0.107608 0.182533 O\n0.958231 0.958231 0.641308 O\n0.784709 0.784709 0.175682 O\n0.215290 0.215290 0.675682 O\n0.321106 0.642893 0.704141 O\n0.579545 0.892391 0.682533 O\n0.107608 0.420454 0.182533 O\n0.678893 0.357106 0.204141 O\n0.357106 0.678893 0.204141 O\n0.041769 0.041769 0.141308 O\n0.642893 0.321106 0.704141 O\n",
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{
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"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 6.538324033333334,
"spacegroup": 58
}
]
}