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"structure_string": "Ca2 Bi4 O8\n1.0\n3.400426 0.000000 0.000000\n-1.700213 5.730999 0.000000\n-0.000000 -0.000000 11.351154\nCa Bi O\n2 4 8\ndirect\n0.384240 0.768479 0.750000 Ca\n0.615762 0.231522 0.250000 Ca\n0.868007 0.736014 0.077558 Bi\n0.131995 0.263987 0.922442 Bi\n0.868007 0.736014 0.422442 Bi\n0.131995 0.263987 0.577557 Bi\n0.224488 0.448978 0.378336 O\n0.775514 0.551023 0.621663 O\n0.775514 0.551023 0.878336 O\n0.224488 0.448978 0.121663 O\n0.974983 0.949964 0.250000 O\n0.025019 0.050037 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
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"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.9070830102455898,
"density_atomic": 0.10484084603790465,
"volume": 457.83682423399995,
"volume_molar": 5.744078751351097,
"formula_full": "B12 H12 O24",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.471059895833333,
"spacegroup": 62
},
{
"id": "jvasp-9922",
"created_at": "2022-09-04T14:38:09.737692Z",
"updated_at": "2022-09-04T14:38:09.737718Z",
"structure_string": "Zn2 Co4 O8\n1.0\n5.756795 0.000945 -0.001018\n-0.001057 5.756938 -0.000816\n-2.877311 -2.878360 4.071652\nZn Co O\n2 4 8\ndirect\n0.874990 0.125010 0.750001 Zn\n0.125009 0.874990 0.249997 Zn\n0.500000 0.500000 0.499999 Co\n-0.000001 0.500000 0.499999 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000001 Co\n0.706408 0.735470 0.970938 O\n0.264516 0.293582 0.529059 O\n0.264542 0.735474 0.529062 O\n0.735471 0.264538 0.029060 O\n0.735457 0.264526 0.470936 O\n0.735484 0.706418 0.470939 O\n0.264529 0.735463 0.970938 O\n0.293591 0.264530 0.029060 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 6.087102194129928,
"density_atomic": 0.10377263757095467,
"volume": 134.91032248676808,
"volume_molar": 5.803206799945076,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1884237428571427,
"spacegroup": 227
}
]
}