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"structure_string": "Li5 Ti6 Fe1 O16\n1.0\n0.000000 5.889091 0.030207\n5.945022 0.000000 0.000000\n0.000000 -0.090859 -8.389446\nLi Ti Fe O\n5 6 1 16\ndirect\n0.507810 0.500000 0.999348 Li\n0.760484 0.000000 0.882129 Li\n0.990366 0.000000 0.500477 Li\n0.264703 0.500000 0.378863 Li\n0.230937 0.000000 0.120214 Li\n0.747976 0.751288 0.241087 Ti\n0.474224 0.000000 0.492716 Ti\n0.747976 0.248712 0.241087 Ti\n0.248691 0.758391 0.753500 Ti\n0.011805 0.500000 0.010092 Ti\n0.248691 0.241609 0.753500 Ti\n0.738093 0.500000 0.616106 Fe\n0.735330 0.238950 0.491031 O\n0.538749 0.500000 0.248184 O\n0.986508 0.500000 0.240405 O\n0.515706 0.000000 0.260370 O\n0.959698 0.000000 0.259549 O\n0.735330 0.761049 0.491031 O\n0.262907 0.230459 0.517837 O\n0.241586 0.272722 0.978919 O\n0.035516 0.000000 0.748199 O\n0.479038 0.000000 0.740843 O\n0.478771 0.500000 0.747398 O\n0.012538 0.500000 0.753681 O\n0.771033 0.269923 0.018340 O\n0.241586 0.727278 0.978919 O\n0.262907 0.769541 0.517837 O\n0.771033 0.730077 0.018340 O\n",
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"formula_anonymous": "ABCD4",
"energy_above_hull": 2.1456453333333334,
"spacegroup": 129
},
{
"id": "jvasp-99558",
"created_at": "2022-09-04T14:36:38.222650Z",
"updated_at": "2022-09-04T14:36:38.222673Z",
"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Nd-O",
"density": 5.662621814983701,
"density_atomic": 0.07948613052479522,
"volume": 88.0656782986359,
"volume_molar": 7.576341583418039,
"formula_full": "Ca1 Nd1 Cr1 O4",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.120890474285715,
"spacegroup": 107
}
]
}