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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:26.080377Z",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.838239 0.000000 0.000000\n0.000000 5.609945 1.219133\n0.000000 0.044859 12.429400\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145526 0.682490 Li\n0.500000 0.991827 0.508945 Li\n0.000000 0.832946 0.334729 Li\n0.500000 0.669735 0.162723 Li\n0.000000 0.517658 0.979566 Li\n0.500000 0.345680 0.827649 Li\n0.500000 0.825074 0.829654 Li\n0.000000 0.001108 0.993114 Mn\n0.000000 0.332768 0.334805 Mn\n0.500000 0.499477 0.500692 Co\n0.500000 0.166439 0.167734 Co\n0.000000 0.668661 0.669900 Co\n0.000000 0.943601 0.162579 O\n0.000000 0.721210 0.505829 O\n0.500000 0.564238 0.337164 O\n0.000000 0.393014 0.176037 O\n0.500000 0.228679 0.010458 O\n0.000000 0.082805 0.847585 O\n0.500000 0.892518 0.665821 O\n0.000000 0.587193 0.821434 O\n0.500000 0.442518 0.656436 O\n0.000000 0.270999 0.492357 O\n0.500000 0.101862 0.329845 O\n0.500000 0.774477 0.002449 O\n",
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"structure_string": "Rb2 Bi8 Se14\n1.0\n9.793520 -0.048959 6.322201\n8.892665 4.103161 6.322201\n-0.059964 -0.013010 19.492782\nRb Bi Se\n2 8 14\ndirect\n0.463642 0.463641 0.840707 Rb\n0.536359 0.536358 0.159292 Rb\n0.635760 0.635759 0.433656 Bi\n0.364241 0.364240 0.566344 Bi\n0.222277 0.222276 0.933213 Bi\n0.777724 0.777723 0.066786 Bi\n0.149446 0.149446 0.614438 Bi\n0.850555 0.850554 0.385562 Bi\n0.697812 0.697811 0.769985 Bi\n0.302189 0.302189 0.230014 Bi\n0.235601 0.235601 0.419372 Se\n0.764400 0.764399 0.580627 Se\n0.372098 0.372097 0.056142 Se\n0.627904 0.627902 0.943858 Se\n0.899884 0.899882 0.217598 Se\n0.100118 0.100117 0.782401 Se\n0.699061 0.699059 0.259661 Se\n0.561386 0.561385 0.622052 Se\n0.171498 0.171497 0.100047 Se\n0.828504 0.828502 0.899952 Se\n0.047656 0.047656 0.428546 Se\n0.300941 0.300940 0.740339 Se\n0.438616 0.438615 0.377947 Se\n0.952345 0.952344 0.571454 Se\n",
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{
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{
"id": "jvasp-56370",
"created_at": "2022-09-04T14:38:33.619053Z",
"updated_at": "2022-09-04T14:38:33.619076Z",
"structure_string": "K8 Cu4 Cl12\n1.0\n4.102720 0.000000 0.000000\n0.000000 11.944324 0.000000\n0.000000 0.000000 12.519244\nK Cu Cl\n8 4 12\ndirect\n0.750000 0.674038 0.017634 K\n0.250000 0.487077 0.324961 K\n0.750000 0.174038 0.482366 K\n0.750000 0.512923 0.675039 K\n0.250000 0.825962 0.517634 K\n0.250000 0.987077 0.175039 K\n0.250000 0.325962 0.982366 K\n0.750000 0.012923 0.824960 K\n0.250000 0.245374 0.699305 Cu\n0.750000 0.254626 0.199305 Cu\n0.750000 0.754625 0.300695 Cu\n0.250000 0.745374 0.800695 Cu\n0.250000 0.366620 0.551804 Cl\n0.250000 0.222680 0.291763 Cl\n0.250000 0.722680 0.208236 Cl\n0.750000 0.277320 0.791763 Cl\n0.750000 0.777319 0.708236 Cl\n0.250000 0.558565 0.860585 Cl\n0.750000 0.441434 0.139415 Cl\n0.250000 0.866620 0.948196 Cl\n0.750000 0.633380 0.448196 Cl\n0.750000 0.133380 0.051804 Cl\n0.250000 0.058565 0.639414 Cl\n0.750000 0.941434 0.360585 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 2.6861304245072084,
"density_atomic": 0.03912007545704936,
"volume": 613.4957491672028,
"volume_molar": 15.393990654777282,
"formula_full": "K8 Cu4 Cl12",
"formula_reduced": "K2CuCl3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 62
}
]
}