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"structure_string": "Ti12 O2\n1.0\n2.558397 -4.431273 0.000000\n2.558397 4.431273 0.000000\n0.000000 0.000000 9.486886\nTi O\n12 2\ndirect\n0.668087 0.664481 0.381130 Ti\n0.331913 0.996394 0.881130 Ti\n0.664481 0.996394 0.618870 Ti\n0.664481 0.668087 0.881130 Ti\n0.335519 0.331913 0.118870 Ti\n0.996394 0.331913 0.381130 Ti\n0.335519 0.003606 0.381130 Ti\n0.668087 0.003606 0.118870 Ti\n0.003606 0.335519 0.881130 Ti\n0.331913 0.335519 0.618870 Ti\n0.003606 0.668087 0.618870 Ti\n0.996394 0.664481 0.118870 Ti\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.6812320960245,
"density_atomic": 0.06508455117806883,
"volume": 215.1048097680898,
"volume_molar": 9.252796018403284,
"formula_full": "Ti12 O2",
"formula_reduced": "Ti6O",
"formula_anonymous": "AB6",
"energy": -117.4755621,
"energy_per_atom": -8.39111157857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.10156209999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.015332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.981000Z",
"spacegroup": 163
},
{
"id": "mp-21092",
"created_at": "2022-09-04T14:42:19.092260Z",
"structure_string": "In2 Ni4\n1.0\n2.153680 -3.730284 0.000000\n2.153680 3.730284 0.000000\n0.000000 0.000000 5.253157\nIn Ni\n2 4\ndirect\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"Ni"
],
"chemical_system": "In-Ni",
"density": 9.136436439722585,
"density_atomic": 0.07108497279619119,
"volume": 84.4060251271769,
"volume_molar": 8.471749405132604,
"formula_full": "In2 Ni4",
"formula_reduced": "InNi2",
"formula_anonymous": "AB2",
"energy": -28.72027874,
"energy_per_atom": -4.7867131233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.72027874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.335000Z",
"spacegroup": 194
}
]
}