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{
"id": "jvasp-17329",
"created_at": "2022-09-04T14:38:17.832073Z",
"updated_at": "2022-09-04T14:38:17.832100Z",
"structure_string": "Cr4 B2\n1.0\n4.069820 0.003425 -1.085466\n-2.401300 3.285911 -1.085466\n-0.001738 -0.003425 4.212086\nCr B\n4 2\ndirect\n0.834521 0.665480 0.499999 Cr\n0.334521 0.834521 0.169040 Cr\n0.165479 0.334520 0.500000 Cr\n0.665479 0.165479 0.830958 Cr\n0.750001 0.750001 -0.000001 B\n0.250000 0.250000 -0.000000 B\n",
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{
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"structure_string": "Cr4 B4 Pb4 O16\n1.0\n5.979857 -0.000000 0.000000\n0.000000 6.803373 0.000000\n-0.000000 -0.000000 8.328754\nCr B Pb O\n4 4 4 16\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.774721 0.738092 B\n0.250000 0.274722 0.761907 B\n0.750000 0.725278 0.238092 B\n0.750000 0.225278 0.261908 B\n0.750000 0.958518 0.637114 Pb\n0.250000 0.041482 0.362886 Pb\n0.750000 0.458518 0.862886 Pb\n0.250000 0.541482 0.137114 Pb\n0.548226 0.174588 0.191503 O\n0.048226 0.825412 0.808496 O\n0.750000 0.610639 0.615711 O\n0.250000 0.389361 0.384289 O\n0.750000 0.110639 0.884289 O\n0.250000 0.889361 0.115711 O\n0.250000 0.674681 0.591213 O\n0.548226 0.674587 0.308497 O\n0.750000 0.325318 0.408786 O\n0.250000 0.174681 0.908786 O\n0.951774 0.174588 0.191503 O\n0.451774 0.825412 0.808496 O\n0.451774 0.325412 0.691503 O\n0.048226 0.325412 0.691503 O\n0.750000 0.825318 0.091213 O\n0.951774 0.674587 0.308497 O\n",
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{
"id": "jvasp-99149",
"created_at": "2022-09-04T14:36:20.869766Z",
"updated_at": "2022-09-04T14:36:20.869795Z",
"structure_string": "Cr4 Bi4 O12\n1.0\n5.435592 0.000000 0.000000\n-0.000000 5.612892 0.000000\n0.000000 0.000000 7.773248\nCr Bi O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.009538 0.948667 0.750000 Bi\n0.990461 0.051333 0.250000 Bi\n0.509538 0.551333 0.250000 Bi\n0.490461 0.448667 0.750000 Bi\n0.087925 0.475668 0.250000 O\n0.199845 0.203313 0.957027 O\n0.199845 0.203313 0.542973 O\n0.800155 0.796686 0.042973 O\n0.300155 0.703313 0.542973 O\n0.800155 0.796686 0.457027 O\n0.699844 0.296687 0.457027 O\n0.699844 0.296687 0.042973 O\n0.587925 0.024332 0.750000 O\n0.912075 0.524332 0.750000 O\n0.412075 0.975668 0.250000 O\n0.300155 0.703313 0.957027 O\n",
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"volume": 237.15706142202478,
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"formula_full": "Cr4 Bi4 O12",
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"spacegroup": 62
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{
"id": "jvasp-30355",
"created_at": "2022-09-04T14:37:03.071916Z",
"updated_at": "2022-09-04T14:37:03.071942Z",
"structure_string": "Cr4 Bi4 O16\n1.0\n6.896486 0.000000 -0.056412\n0.000000 7.235033 0.000000\n-1.745640 0.000000 6.595006\nCr Bi O\n4 4 16\ndirect\n0.202011 0.162657 0.892740 Cr\n0.297990 0.662657 0.607262 Cr\n0.702011 0.337342 0.392740 Cr\n0.797990 0.837342 0.107261 Cr\n0.213824 0.144727 0.424117 Bi\n0.286176 0.644727 0.075884 Bi\n0.713825 0.355273 0.924117 Bi\n0.786176 0.855273 0.575884 Bi\n0.891065 0.289954 0.275407 O\n0.745786 0.506852 0.569186 O\n0.608936 0.789954 0.224594 O\n0.754216 0.006853 0.930816 O\n0.612869 0.146265 0.480038 O\n0.529664 0.397647 0.164274 O\n0.470337 0.602353 0.835727 O\n0.254215 0.493147 0.430815 O\n0.245785 0.993147 0.069186 O\n0.391065 0.210046 0.775408 O\n0.887132 0.646265 0.019963 O\n0.108936 0.710045 0.724594 O\n0.112869 0.353735 0.980038 O\n0.029664 0.102353 0.664274 O\n0.387132 0.853735 0.519963 O\n0.970337 0.897647 0.335727 O\n",
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"volume": 328.35395270880207,
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"formula_full": "Cr4 Bi4 O16",
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},
{
"id": "jvasp-117029",
"created_at": "2022-09-04T14:38:46.122197Z",
"updated_at": "2022-09-04T14:38:46.122213Z",
"structure_string": "Cr4 Cd1 Fe1 S8\n1.0\n6.211779 -0.000000 3.586372\n2.070593 5.856521 3.586372\n-0.000000 -0.000000 7.172745\nCr Cd Fe S\n4 1 1 8\ndirect\n0.624014 0.125329 0.125329 Cr\n0.125329 0.624014 0.125329 Cr\n0.125329 0.125329 0.624014 Cr\n0.125329 0.125329 0.125329 Cr\n0.750000 0.750000 0.749999 Cd\n0.500000 0.500000 0.499999 Fe\n0.327800 0.890733 0.890733 S\n0.890734 0.327800 0.890733 S\n0.890733 0.890733 0.327800 S\n0.890733 0.890733 0.890733 S\n0.900564 0.366479 0.366479 S\n0.366479 0.900563 0.366479 S\n0.366479 0.366479 0.900563 S\n0.366479 0.366479 0.366479 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.026681662190285,
"density_atomic": 0.05365212690825938,
"volume": 260.9402610252306,
"volume_molar": 11.224421298893432,
"formula_full": "Cr4 Cd1 Fe1 S8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
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{
"id": "jvasp-9593",
"created_at": "2022-09-04T14:38:16.945873Z",
"updated_at": "2022-09-04T14:38:16.945904Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n6.302172 -0.000000 3.638561\n2.100724 5.941744 3.638561\n-0.000000 -0.000000 7.277121\nCr Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.874999 0.874999 0.875000 Cd\n0.734239 0.734239 0.734239 S\n0.265761 0.265761 0.702718 S\n0.265760 0.702717 0.265761 S\n0.702717 0.265761 0.265761 S\n0.734239 0.297282 0.734239 S\n0.297282 0.734239 0.734239 S\n0.265761 0.265761 0.265761 S\n0.734239 0.734239 0.297283 S\n",
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"density": 4.200589327979976,
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"volume": 272.49829189781593,
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"formula_full": "Cr4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-12439",
"created_at": "2022-09-04T14:37:19.723740Z",
"updated_at": "2022-09-04T14:37:19.723769Z",
"structure_string": "Cr4 Cd2 Se8\n1.0\n6.630632 0.000000 3.828197\n2.210210 6.251420 3.828197\n0.000000 0.000000 7.656396\nCr Cd Se\n4 2 8\ndirect\n0.500000 -0.000000 0.500001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875000 0.875001 Cd\n0.265167 0.265167 0.704501 Se\n0.734833 0.734833 0.734834 Se\n0.265167 0.265167 0.265167 Se\n0.734833 0.734833 0.295501 Se\n0.295500 0.734833 0.734834 Se\n0.734833 0.295500 0.734834 Se\n0.704500 0.265167 0.265168 Se\n0.265167 0.704500 0.265168 Se\n",
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"density_atomic": 0.044113350530923925,
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"formula_full": "Cr4 Cd2 Se8",
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{
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"created_at": "2022-09-04T14:35:53.406873Z",
"updated_at": "2022-09-04T14:35:53.406893Z",
"structure_string": "Cr4 Co2\n1.0\n-3.251341 -3.251341 0.000000\n-3.251341 -0.000000 -3.251341\n0.000000 -3.251341 -3.251341\nCr Co\n4 2\ndirect\n0.875000 0.375000 0.375000 Cr\n0.375000 0.875000 0.375000 Cr\n0.375000 0.375000 0.875000 Cr\n0.375000 0.375000 0.375000 Cr\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n",
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"spacegroup": 227
},
{
"id": "jvasp-12615",
"created_at": "2022-09-04T14:37:02.944472Z",
"updated_at": "2022-09-04T14:37:02.944496Z",
"structure_string": "Cr4 Co2 O8\n1.0\n4.967090 -0.000000 2.867751\n1.655697 4.683017 2.867751\n-0.000000 -0.000000 5.735501\nCr Co O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875001 0.874999 Co\n0.742678 0.742678 0.742677 O\n0.257323 0.257323 0.728032 O\n0.257323 0.728033 0.257322 O\n0.728032 0.257323 0.257322 O\n0.742678 0.271968 0.742677 O\n0.271968 0.742678 0.742677 O\n0.257323 0.257323 0.257322 O\n0.742678 0.742678 0.271967 O\n",
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"spacegroup": 227
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{
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"created_at": "2022-09-04T14:38:13.413242Z",
"updated_at": "2022-09-04T14:38:13.413269Z",
"structure_string": "Cr4 Co2 S8\n1.0\n5.979248 -0.000000 3.452121\n1.993083 5.637290 3.452121\n-0.000000 -0.000000 6.904241\nCr Co S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.875000 Co\n0.732788 0.255737 0.255737 S\n0.267212 0.744263 0.744263 S\n0.744262 0.744263 0.744263 S\n0.255737 0.255737 0.732788 S\n0.744263 0.267212 0.744262 S\n0.255737 0.732788 0.255737 S\n0.744262 0.744263 0.267212 S\n0.255737 0.255737 0.255737 S\n",
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"volume": 232.71955955742456,
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"formula_full": "Cr4 Co2 S8",
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{
"id": "jvasp-48356",
"created_at": "2022-09-04T14:36:49.014812Z",
"updated_at": "2022-09-04T14:36:49.014829Z",
"structure_string": "Cr4 Cu1 O12\n1.0\n6.665514 -0.044709 -0.064578\n-0.754266 6.622850 0.064578\n-1.448558 1.301703 5.406761\nCr Cu O\n4 1 12\ndirect\n0.199539 0.608319 0.761348 Cr\n0.390886 0.796031 0.271335 Cr\n0.608319 0.199539 0.738652 Cr\n0.796030 0.390887 0.228665 Cr\n0.918859 0.918860 0.250000 Cu\n0.778678 0.024439 0.879846 O\n0.654328 0.353711 0.454350 O\n0.625853 0.907450 0.312213 O\n0.629799 0.358120 0.947687 O\n0.353710 0.654329 0.045650 O\n0.358120 0.629800 0.552312 O\n0.907450 0.625854 0.187787 O\n0.216212 0.966306 0.192713 O\n0.090061 0.379488 0.806016 O\n0.024439 0.778678 0.620154 O\n0.379488 0.090061 0.693983 O\n0.966305 0.216213 0.307287 O\n",
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"density_atomic": 0.07161354803107732,
"volume": 237.38524996167908,
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"formula_full": "Cr4 Cu1 O12",
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"formula_anonymous": "AB4C12",
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"spacegroup": 5
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{
"id": "jvasp-112747",
"created_at": "2022-09-04T14:38:42.130922Z",
"updated_at": "2022-09-04T14:38:42.130943Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
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"formula_full": "Cr4 Cu2 O8",
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}
]
}