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{
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"created_at": "2022-09-04T14:36:38.500834Z",
"updated_at": "2022-09-04T14:36:38.500854Z",
"structure_string": "Au4 Cl12\n1.0\n0.000000 6.453787 -0.110920\n11.011806 0.000000 0.000000\n0.000000 -2.708967 -5.867278\nAu Cl\n4 12\ndirect\n0.261255 0.588258 0.960686 Au\n0.238745 0.088258 0.039314 Au\n0.738745 0.411742 0.039314 Au\n0.761255 0.911742 0.960686 Au\n0.105138 0.659545 0.198300 Cl\n0.394862 0.159545 0.801701 Cl\n0.894862 0.340456 0.801701 Cl\n0.605138 0.840456 0.198300 Cl\n0.938923 0.993285 0.733488 Cl\n0.561077 0.493285 0.266513 Cl\n0.061077 0.006715 0.266513 Cl\n0.438923 0.506716 0.733488 Cl\n0.476031 0.826508 0.657598 Cl\n0.023969 0.326508 0.342402 Cl\n0.523969 0.173492 0.342402 Cl\n-0.023969 0.673493 0.657598 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Au",
"Cl"
],
"chemical_system": "Au-Cl",
"density": 4.793752602487424,
"density_atomic": 0.03806952779608499,
"volume": 420.28364748052945,
"volume_molar": 15.818795526587298,
"formula_full": "Au4 Cl12",
"formula_reduced": "AuCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1193599431249999,
"spacegroup": 14
},
{
"id": "jvasp-51763",
"created_at": "2022-09-04T14:37:00.061632Z",
"updated_at": "2022-09-04T14:37:00.061666Z",
"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 2.577051316153141,
"density_atomic": 0.10472941306064673,
"volume": 190.96831936237814,
"volume_molar": 5.750190499504373,
"formula_full": "Ca4 H8 O8",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6344274839999997,
"spacegroup": 14
}
]
}