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"structure_string": "Li1 Cr1 Co2 O6\n1.0\n5.972534 -0.057197 -1.632549\n-0.653792 2.761341 -0.020430\n-0.062232 0.030464 5.902020\nLi Cr Co O\n1 1 2 6\ndirect\n0.333326 0.671872 0.833294 Li\n0.333324 0.748226 0.333332 Cr\n0.667244 0.307824 0.657159 Co\n0.999434 0.973888 0.009520 Co\n0.020753 0.481542 0.227808 O\n0.337723 0.206099 0.564072 O\n0.328947 0.201900 0.102612 O\n0.677676 0.812581 0.873562 O\n0.645903 0.794315 0.438864 O\n0.989003 0.468403 0.793111 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.676210170269226,
"density_atomic": 0.10322876551906458,
"volume": 96.87222306415329,
"volume_molar": 5.833781630264497,
"formula_full": "Li1 Cr1 Co2 O6",
"formula_reduced": "LiCr(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.0205800200000006,
"spacegroup": 5
},
{
"id": "jvasp-12601",
"created_at": "2022-09-04T14:38:14.973830Z",
"updated_at": "2022-09-04T14:38:14.973854Z",
"structure_string": "Cu2 H4 S2 O10\n1.0\n5.026271 0.102636 0.021590\n0.067554 5.224414 -0.047086\n-2.424991 -2.662924 6.829475\nCu H S O\n2 4 2 10\ndirect\n0.499999 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.809274 0.418556 0.790190 H\n0.190725 0.581444 0.209809 H\n0.010143 0.450860 0.675779 H\n0.989856 0.549140 0.324220 H\n0.386338 0.080907 0.761854 S\n0.613660 0.919093 0.238144 S\n0.271681 0.210790 0.617333 O\n0.728318 0.789211 0.382666 O\n0.334484 0.776543 0.675014 O\n0.665515 0.223457 0.324985 O\n0.737712 0.819540 0.077634 O\n0.300315 0.836870 0.151743 O\n0.262286 0.180460 0.922364 O\n0.145973 0.462838 0.276428 O\n0.699683 0.163131 0.848256 O\n0.854025 0.537163 0.723570 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 3.296629971363744,
"density_atomic": 0.1005917264910728,
"volume": 178.94115776606583,
"volume_molar": 5.986715776803419,
"formula_full": "Cu2 H4 S2 O10",
"formula_reduced": "CuH2SO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.332048661111111,
"spacegroup": 2
}
]
}