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"created_at": "2022-09-04T14:38:03.089708Z",
"updated_at": "2022-09-04T14:38:03.089722Z",
"structure_string": "Ba6 Ti6 O18\n1.0\n2.883550 -4.994454 0.000000\n2.883550 4.994454 -0.000000\n-0.000000 -0.000000 14.053758\nBa Ti O\n6 6 18\ndirect\n0.666667 0.333333 0.596632 Ba\n0.333333 0.666667 0.096632 Ba\n0.333333 0.666667 0.403368 Ba\n0.666667 0.333333 0.903368 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.153762 Ti\n0.333333 0.666667 0.846238 Ti\n0.666667 0.333333 0.346238 Ti\n0.333333 0.666667 0.653763 Ti\n0.834717 0.165283 0.419444 O\n0.482710 0.517290 0.750000 O\n0.517290 0.482710 0.250000 O\n0.965419 0.482710 0.250000 O\n0.482710 0.965419 0.750000 O\n0.165283 0.330566 0.919444 O\n0.330566 0.165283 0.419444 O\n0.165283 0.834717 0.919444 O\n0.165283 0.834717 0.580556 O\n0.834718 0.669434 0.080556 O\n0.330566 0.165283 0.080556 O\n0.834718 0.669434 0.419444 O\n0.834717 0.165283 0.080556 O\n0.034581 0.517290 0.750000 O\n0.165283 0.330566 0.580556 O\n0.669434 0.834718 0.580556 O\n0.669434 0.834718 0.919444 O\n0.517290 0.034581 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.739530883429733,
"density_atomic": 0.07411110424861053,
"volume": 404.7976386826331,
"volume_molar": 8.125827864874791,
"formula_full": "Ba6 Ti6 O18",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.634128960666667,
"spacegroup": 194
}
]
}