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{
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{
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"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:36:59.825087Z",
"updated_at": "2022-09-04T14:36:59.825107Z",
"structure_string": "Ca1 H3 Pd1\n1.0\n3.713317 -0.000000 0.000000\n0.000000 3.713317 0.000000\n-0.000000 -0.000000 3.713317\nCa H Pd\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 H\n-0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"H",
"Pd"
],
"chemical_system": "Ca-H-Pd",
"density": 4.849172065112484,
"density_atomic": 0.09765262607042567,
"volume": 51.20190005329782,
"volume_molar": 6.16690098600822,
"formula_full": "Ca1 H3 Pd1",
"formula_reduced": "CaH3Pd",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.7972972239999998,
"spacegroup": 221
}
]
}