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"created_at": "2022-09-04T14:38:01.921857Z",
"updated_at": "2022-09-04T14:38:01.921881Z",
"structure_string": "Ca6 Ti2 Ni2 O12\n1.0\n6.419142 -0.029826 -0.250770\n-0.259590 6.413960 -0.250770\n-0.028776 -0.029826 6.423974\nCa Ti Ni O\n6 2 2 12\ndirect\n0.608557 0.891444 0.250000 Ca\n0.108557 0.750000 0.391444 Ca\n0.750000 0.391443 0.108557 Ca\n0.391444 0.108555 0.749999 Ca\n0.891443 0.249999 0.608555 Ca\n0.249999 0.608556 0.891442 Ca\n0.499999 0.499998 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ni\n0.250000 0.250000 0.250000 Ni\n0.543024 0.206681 0.419495 O\n0.956975 0.080503 0.293319 O\n0.080504 0.293319 0.956975 O\n0.293319 0.956975 0.080503 O\n0.919495 0.706680 0.043024 O\n0.206681 0.419495 0.543025 O\n0.456975 0.793319 0.580504 O\n0.580504 0.456975 0.793319 O\n0.793319 0.580503 0.456974 O\n0.419495 0.543024 0.206680 O\n0.043025 0.919496 0.706680 O\n0.706680 0.043023 0.919496 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Ti",
"density": 4.055396763270889,
"density_atomic": 0.08322538055593909,
"volume": 264.3424380043889,
"volume_molar": 7.235942593200017,
"formula_full": "Ca6 Ti2 Ni2 O12",
"formula_reduced": "Ca3TiNiO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7257048175757577,
"spacegroup": 167
}
]
}