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"structure_string": "Er6 Ni14 B4\n1.0\n2.520944 -4.366404 0.000000\n2.520944 4.366404 -0.000000\n0.000000 0.000000 14.270172\nEr Ni B\n6 14 4\ndirect\n0.666666 0.333332 0.532550 Er\n0.333332 0.666666 0.032550 Er\n0.333332 0.666666 0.467450 Er\n0.666666 0.333332 0.967450 Er\n0.333332 0.666666 0.250000 Er\n0.666666 0.333332 0.750000 Er\n0.165845 0.834153 0.648129 Ni\n0.834153 0.165845 0.148129 Ni\n0.834153 0.668307 0.351870 Ni\n0.331691 0.165845 0.148129 Ni\n0.834153 0.668307 0.148129 Ni\n0.668307 0.834153 0.851870 Ni\n0.165845 0.834153 0.851870 Ni\n0.331691 0.165845 0.351870 Ni\n0.165845 0.331691 0.851870 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.165845 0.331691 0.648129 Ni\n0.668307 0.834153 0.648129 Ni\n0.834153 0.165845 0.351870 Ni\n0.000000 0.000000 0.250000 B\n0.333332 0.666666 0.750000 B\n0.666666 0.333332 0.250000 B\n0.000000 0.000000 0.750000 B\n",
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"structure_string": "Te6 Se2 O16\n1.0\n4.845523 -0.013418 0.950107\n2.169696 6.357421 1.474276\n0.078411 0.017733 11.615016\nTe Se O\n6 2 16\ndirect\n0.145127 0.871143 0.301028 Te\n0.897616 0.537669 0.190324 Te\n0.102385 0.462330 0.809677 Te\n0.493285 0.260097 0.429863 Te\n0.506716 0.739902 0.570138 Te\n0.854873 0.128856 0.698974 Te\n0.647541 0.172151 0.086195 Se\n0.352459 0.827848 0.913806 Se\n0.071994 0.053449 0.861849 O\n0.928006 0.946550 0.138152 O\n0.165850 0.683789 0.681796 O\n0.834150 0.316210 0.318205 O\n0.507845 0.292159 0.808518 O\n0.257854 0.030782 0.563978 O\n0.742146 0.969217 0.436023 O\n0.361358 0.688363 0.440900 O\n0.638642 0.311636 0.559101 O\n0.405432 0.220172 0.213956 O\n0.594568 0.779827 0.786045 O\n0.814474 0.364378 0.062543 O\n0.185526 0.635621 0.937458 O\n0.492156 0.707840 0.191483 O\n0.992998 0.638300 0.328018 O\n0.007002 0.361699 0.671983 O\n",
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"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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"id": "jvasp-23375",
"created_at": "2022-09-04T14:37:35.092845Z",
"updated_at": "2022-09-04T14:37:35.092864Z",
"structure_string": "Te16 Au8\n1.0\n4.457702 0.000000 0.000000\n0.000000 8.923832 0.000000\n0.000000 0.000000 16.891335\nTe Au\n16 8\ndirect\n0.454590 0.027594 0.380986 Te\n0.916035 0.695472 0.506961 Te\n0.916035 0.304528 0.493039 Te\n0.916035 0.304528 0.006961 Te\n0.916035 0.695472 0.993039 Te\n0.094425 0.370150 0.250000 Te\n0.011908 0.023043 0.750000 Te\n0.011908 0.976957 0.250000 Te\n0.094425 0.629850 0.750000 Te\n0.513426 0.359942 0.870624 Te\n0.513426 0.359942 0.629375 Te\n0.513426 0.640058 0.370624 Te\n0.454590 0.027594 0.119014 Te\n0.454590 0.972406 0.880986 Te\n0.454590 0.972406 0.619014 Te\n0.513426 0.640058 0.129375 Te\n0.960807 0.000000 0.500000 Au\n0.492740 0.332876 0.373942 Au\n0.492740 0.667124 0.626058 Au\n0.492740 0.667124 0.873941 Au\n0.492740 0.332876 0.126058 Au\n0.009273 0.328223 0.750000 Au\n0.009273 0.671777 0.250000 Au\n0.960807 0.000000 0.000000 Au\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Te",
"Au"
],
"chemical_system": "Au-Te",
"density": 8.93945702398118,
"density_atomic": 0.03571781212444488,
"volume": 671.9336536174528,
"volume_molar": 16.86032934777243,
"formula_full": "Te16 Au8",
"formula_reduced": "Te2Au",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6430677011111112,
"spacegroup": 28
}
]
}