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{
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{
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"structure_string": "C12 N16\n1.0\n7.133442 -0.000085 0.000000\n-3.566794 6.177699 0.000000\n0.000000 0.000000 6.068414\nC N\n12 16\ndirect\n0.251735 0.105374 0.000000 C\n0.224885 0.132224 0.500000 C\n0.214462 0.448450 0.500000 C\n0.551347 0.448654 0.500000 C\n0.551551 0.785539 0.500000 C\n0.867777 0.775116 0.500000 C\n0.225503 0.774498 0.500000 C\n0.905050 0.432039 0.000000 C\n0.894009 0.105992 0.000000 C\n0.568166 0.431835 0.000000 C\n0.567961 0.094950 0.000000 C\n0.894627 0.748266 0.000000 C\n0.106289 0.893712 0.500000 N\n0.110973 0.559248 0.500000 N\n0.440753 0.889028 0.500000 N\n0.439094 0.560907 0.500000 N\n0.767263 0.889137 0.500000 N\n0.766475 0.559009 0.500000 N\n0.678520 0.646964 0.000000 N\n0.353037 0.321481 0.000000 N\n0.008539 0.321241 0.000000 N\n0.678760 0.991462 0.000000 N\n0.680418 0.319583 0.000000 N\n0.352249 0.991353 0.000000 N\n0.110864 0.232738 0.500000 N\n0.013223 0.986777 0.000000 N\n0.008648 0.647752 0.000000 N\n0.440992 0.233526 0.500000 N\n",
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{
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"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904892 0.000000 0.000000\n0.000000 5.904892 0.000000\n0.000000 0.000000 8.245129\nLi Ti Co O\n4 4 4 16\ndirect\n0.000000 0.227086 0.000000 Li\n0.000000 0.772914 0.500000 Li\n0.227086 0.000000 0.250000 Li\n0.772914 0.000000 0.750000 Li\n0.223329 0.500000 0.250000 Ti\n0.500000 0.223329 0.000000 Ti\n0.500000 0.776671 0.500000 Ti\n0.776671 0.500000 0.750000 Ti\n0.744119 0.744119 0.125000 Co\n0.744119 0.255880 0.375000 Co\n0.255880 0.744119 0.875000 Co\n0.255880 0.255880 0.625000 Co\n0.736538 0.989512 0.495077 O\n0.736538 0.010487 0.004923 O\n0.737053 0.486735 0.987908 O\n0.737053 0.513264 0.512093 O\n0.513264 0.737053 0.737908 O\n0.513264 0.262946 0.762093 O\n0.486735 0.737053 0.262093 O\n0.010487 0.736538 0.245077 O\n0.262946 0.513264 0.487908 O\n0.262946 0.486735 0.012093 O\n0.263462 0.989512 0.504923 O\n0.263462 0.010487 0.995078 O\n0.989512 0.263462 0.745078 O\n0.010487 0.263462 0.254923 O\n0.486735 0.262946 0.237907 O\n0.989512 0.736538 0.754923 O\n",
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{
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{
"id": "jvasp-30774",
"created_at": "2022-09-04T14:38:04.765085Z",
"updated_at": "2022-09-04T14:38:04.765106Z",
"structure_string": "Bi4 Sb4 O20\n1.0\n5.303690 0.470494 0.000000\n-1.591083 7.811102 0.000000\n0.000000 0.000000 9.969054\nBi Sb O\n4 4 20\ndirect\n0.159728 0.118214 0.108788 Bi\n0.840273 0.881785 0.891211 Bi\n0.659728 0.618214 0.391212 Bi\n0.340273 0.381785 0.608788 Bi\n0.745085 0.987252 0.590381 Sb\n0.254915 0.012747 0.409619 Sb\n0.754915 0.512747 0.090381 Sb\n0.245085 0.487252 0.909618 Sb\n0.585614 0.630448 0.930896 O\n0.914386 0.869551 0.430897 O\n0.661172 0.061371 0.770776 O\n0.056248 0.661912 0.008148 O\n0.220389 0.004475 0.922586 O\n0.395037 0.303904 0.807209 O\n0.161172 0.561371 0.729224 O\n0.779611 0.995524 0.077414 O\n0.085614 0.130448 0.569103 O\n0.338828 -0.061372 0.229224 O\n0.556248 0.161911 0.491852 O\n0.443753 0.838088 0.508148 O\n-0.104963 0.803904 0.692790 O\n0.838828 0.438628 0.270776 O\n0.720389 0.504475 0.577414 O\n0.604963 0.696096 0.192790 O\n0.943752 0.338088 -0.008148 O\n0.414386 0.369551 0.069103 O\n0.279611 0.495524 0.422586 O\n0.104963 0.196096 0.307209 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb",
"density": 6.488605029526071,
"density_atomic": 0.06659414259852518,
"volume": 420.45739921607003,
"volume_molar": 9.043048720223883,
"formula_full": "Bi4 Sb4 O20",
"formula_reduced": "BiSbO5",
"formula_anonymous": "ABC5",
"energy_above_hull": 2.243595414285714,
"spacegroup": 14
},
{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"As",
"Se"
],
"chemical_system": "As-K-Se",
"density": 3.1477514002375866,
"density_atomic": 0.030923909683225316,
"volume": 905.4482530450737,
"volume_molar": 19.47406010976262,
"formula_full": "K12 As4 Se12",
"formula_reduced": "K3AsSe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.4637051214285714,
"spacegroup": 198
}
]
}