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{
"id": "jvasp-112815",
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"structure_string": "Ni4 Sn4 O12\n1.0\n5.111459 -0.000088 1.421503\n-2.753265 4.535031 -0.000131\n0.029780 0.018319 9.794903\nNi Sn O\n4 4 12\ndirect\n0.647287 0.323644 0.029093 Ni\n0.352714 0.676356 0.970905 Ni\n0.647288 0.823644 0.529093 Ni\n0.352713 0.176356 0.470907 Ni\n0.855714 0.927854 0.216429 Sn\n0.855714 0.427854 0.716429 Sn\n0.144288 0.572146 0.283570 Sn\n0.144287 0.072146 0.783570 Sn\n0.451317 0.877171 0.375507 O\n0.451316 0.377171 0.875507 O\n0.252687 0.925857 0.124493 O\n0.252687 0.425857 0.624493 O\n0.747314 0.574142 0.375506 O\n0.949655 0.326831 0.124495 O\n0.548685 0.622828 0.124492 O\n0.548684 0.122829 0.624492 O\n0.050346 0.673169 0.875504 O\n0.949656 0.826832 0.624495 O\n0.747314 0.074143 0.875507 O\n0.050345 0.173168 0.375504 O\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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{
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"created_at": "2022-09-04T14:38:34.399932Z",
"updated_at": "2022-09-04T14:38:34.399957Z",
"structure_string": "Er8 C12\n1.0\n6.631915 0.000000 -2.344736\n-3.315958 5.743407 -2.344736\n-0.000000 -0.000000 7.034208\nEr C\n8 12\ndirect\n0.101048 0.101048 0.101048 Er\n-0.000000 0.898952 0.500000 Er\n0.500000 0.000000 0.898952 Er\n-0.000000 0.398952 0.500000 Er\n0.500000 0.000000 0.398952 Er\n0.398952 0.500000 -0.000000 Er\n0.601049 0.601048 0.601048 Er\n0.898952 0.500000 -0.000001 Er\n0.792755 0.042754 0.750000 C\n0.042754 0.750000 0.792754 C\n0.750000 0.792754 0.042753 C\n0.707247 0.457246 0.250000 C\n0.250000 0.707246 0.457246 C\n0.957247 0.207246 0.750000 C\n0.207246 0.750000 0.957246 C\n0.542754 0.292754 0.250000 C\n0.292754 0.250000 0.542754 C\n0.750000 0.957247 0.207245 C\n0.250000 0.542754 0.292754 C\n0.457246 0.250000 0.707246 C\n",
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{
"id": "jvasp-117139",
"created_at": "2022-09-04T14:38:48.664421Z",
"updated_at": "2022-09-04T14:38:48.664439Z",
"structure_string": "Nb6 B4 Ru10\n1.0\n9.483391 0.000000 0.000000\n0.000000 9.483391 0.000000\n-0.000000 0.000000 3.013058\nNb B Ru\n6 4 10\ndirect\n0.823323 0.676677 -0.000000 Nb\n0.176677 0.323323 -0.000000 Nb\n0.323323 0.823323 -0.000000 Nb\n0.676677 0.176677 -0.000000 Nb\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.121198 0.621198 -0.000000 B\n0.878802 0.378802 -0.000000 B\n0.621198 0.878802 -0.000000 B\n0.378802 0.121198 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.570976 0.719134 0.500000 Ru\n0.429024 0.280866 0.500000 Ru\n0.070976 0.780866 0.500000 Ru\n0.929024 0.219134 0.500000 Ru\n0.280866 0.570976 0.500000 Ru\n0.719134 0.429024 0.500000 Ru\n0.219134 0.070976 0.500000 Ru\n0.780866 0.929024 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-116773",
"created_at": "2022-09-04T14:38:45.165350Z",
"updated_at": "2022-09-04T14:38:45.165377Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
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{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
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{
"id": "jvasp-117118",
"created_at": "2022-09-04T14:38:47.994439Z",
"updated_at": "2022-09-04T14:38:47.994467Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.491169 -0.000000 0.000000\n0.000000 9.029578 0.000000\n-0.000000 -0.000000 13.261621\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346551 0.954294 Ti\n0.750000 0.846551 0.545706 Ti\n0.250000 0.653449 0.045706 Ti\n0.250000 0.153449 0.454294 Ti\n0.250000 0.068069 0.839705 Ge\n0.250000 0.568069 0.660295 Ge\n0.750000 0.931932 0.160295 Ge\n0.750000 0.431932 0.339705 Ge\n0.250000 0.678047 0.487887 S\n0.250000 0.178047 0.012113 S\n0.250000 0.264405 0.286168 S\n0.250000 0.764405 0.213832 S\n0.750000 0.735596 0.713832 S\n0.250000 0.013350 0.609198 S\n0.750000 0.986650 0.390802 S\n0.750000 0.486650 0.109198 S\n0.750000 0.821953 0.987887 S\n0.250000 0.513351 0.890802 S\n0.750000 0.235596 0.786168 S\n0.750000 0.321953 0.512113 S\n",
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{
"id": "jvasp-116776",
"created_at": "2022-09-04T14:38:45.186728Z",
"updated_at": "2022-09-04T14:38:45.186755Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.357222 0.070817 1.590462\n-1.579238 6.233097 -1.489692\n-0.021192 0.070764 6.600048\nLi V Fe O\n3 4 1 12\ndirect\n0.749979 0.088279 0.088286 Li\n0.249996 0.288751 0.288753 Li\n0.750019 0.720656 0.720645 Li\n0.722659 0.180376 0.623707 V\n0.777342 0.623704 0.180372 V\n0.209644 0.388490 0.826162 V\n0.290352 0.826163 0.388495 V\n0.250000 0.931936 0.931936 Fe\n0.443219 0.590554 0.301693 O\n0.056785 0.301693 0.590557 O\n0.949711 0.670181 0.378582 O\n0.550293 0.378591 0.670183 O\n0.308469 0.000006 0.213579 O\n0.881006 0.813091 0.008778 O\n0.825395 0.389529 0.018808 O\n0.674604 0.018816 0.389535 O\n0.294693 0.656012 0.910836 O\n0.618990 0.008768 0.813082 O\n0.191547 0.213587 0.000004 O\n0.205295 0.910823 0.656014 O\n",
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"formula_full": "Li3 V4 Fe1 O12",
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{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
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{
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"created_at": "2022-09-04T14:38:48.162052Z",
"updated_at": "2022-09-04T14:38:48.162081Z",
"structure_string": "Ca1 Nd3 Mn4 O12\n1.0\n7.697486 -0.000000 0.000000\n0.000000 5.426657 0.027736\n-0.000000 -0.035903 5.497381\nCa Nd Mn O\n1 3 4 12\ndirect\n0.500000 0.490026 0.542844 Ca\n0.500000 0.009615 0.043862 Nd\n-0.000000 0.509498 0.457040 Nd\n-0.000000 0.991950 0.956470 Nd\n0.253551 0.000708 0.500754 Mn\n0.746795 0.499857 0.998569 Mn\n0.746450 0.000708 0.500754 Mn\n0.253206 0.499857 0.998569 Mn\n0.285539 0.208815 0.791089 O\n0.708273 0.286879 0.287222 O\n0.714461 0.208815 0.791089 O\n0.291728 0.286879 0.287222 O\n0.210034 0.786893 0.212789 O\n0.500000 0.920140 0.484974 O\n-0.000000 0.075428 0.510334 O\n-0.000000 0.427615 0.015252 O\n0.205431 0.716927 0.715609 O\n0.500000 0.575584 0.977165 O\n0.794569 0.716927 0.715609 O\n0.789966 0.786893 0.212789 O\n",
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"formula_full": "Ca1 Nd3 Mn4 O12",
"formula_reduced": "CaNd3Mn4O12",
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{
"id": "jvasp-116939",
"created_at": "2022-09-04T14:38:48.124972Z",
"updated_at": "2022-09-04T14:38:48.124998Z",
"structure_string": "Co4 Bi4 O12\n1.0\n5.342710 -0.000000 0.000000\n0.000000 5.513030 0.000000\n-0.000000 -0.000000 7.586729\nCo Bi O\n4 4 12\ndirect\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n0.510181 0.555292 0.250000 Bi\n0.989819 0.055292 0.250000 Bi\n0.489819 0.444708 0.750000 Bi\n0.010181 0.944708 0.750000 Bi\n0.296878 0.706580 0.541454 O\n0.203122 0.206580 0.958546 O\n0.296878 0.706580 0.958546 O\n0.203122 0.206580 0.541454 O\n0.703122 0.293420 0.458546 O\n0.083541 0.474891 0.250000 O\n0.916459 0.525109 0.750000 O\n0.583541 0.025109 0.750000 O\n0.796878 0.793420 0.458546 O\n0.416459 0.974891 0.250000 O\n0.796878 0.793420 0.041454 O\n0.703122 0.293420 0.041454 O\n",
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"formula_full": "Co4 Bi4 O12",
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{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.981241055,
"spacegroup": 14
}
]
}