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"structure_string": "Ti34 N12 O48\n1.0\n10.026721 0.000000 0.000000\n0.000000 10.393940 0.000000\n0.000000 4.233851 10.677956\nTi N O\n34 12 48\ndirect\n0.250000 0.447591 0.099586 Ti\n0.570742 0.385688 0.121312 Ti\n0.929258 0.385688 0.121312 Ti\n0.072089 0.612106 0.212016 Ti\n0.750000 0.554375 0.230781 Ti\n0.427911 0.612106 0.212016 Ti\n0.923144 0.893662 0.123337 Ti\n0.576856 0.893662 0.123337 Ti\n0.250000 0.948390 0.105278 Ti\n0.571904 0.388118 0.453629 Ti\n0.057266 0.113172 0.212275 Ti\n0.442734 0.113172 0.212275 Ti\n0.928096 0.388118 0.453629 Ti\n0.250000 0.446228 0.434873 Ti\n0.428096 0.611882 0.546371 Ti\n0.071904 0.611882 0.546371 Ti\n0.923185 0.893535 0.447442 Ti\n0.750000 0.553772 0.565127 Ti\n0.576815 0.893535 0.447442 Ti\n0.250000 0.948428 0.429158 Ti\n0.572089 0.387894 0.787984 Ti\n0.250000 0.445625 0.769219 Ti\n0.076815 0.106465 0.552558 Ti\n0.750000 0.051572 0.570842 Ti\n0.927911 0.387894 0.787984 Ti\n0.423185 0.106465 0.552558 Ti\n0.942734 0.886828 0.787725 Ti\n0.557266 0.886828 0.787725 Ti\n0.750000 0.552409 0.900414 Ti\n0.429258 0.614312 0.878688 Ti\n0.070742 0.614312 0.878688 Ti\n0.750000 0.051610 0.894722 Ti\n0.076856 0.106338 0.876663 Ti\n0.423144 0.106338 0.876663 Ti\n0.750000 0.483682 0.089789 N\n0.750000 0.970205 0.078039 N\n0.250000 0.518772 0.244427 N\n0.750000 0.480818 0.422787 N\n0.250000 0.022224 0.242622 N\n0.750000 0.970006 0.441988 N\n0.250000 0.519182 0.577213 N\n0.750000 0.481228 0.755573 N\n0.250000 0.029994 0.558012 N\n0.250000 0.516318 0.910211 N\n0.750000 0.977776 0.757378 N\n0.250000 0.029795 0.921961 N\n0.121619 0.299544 0.150455 O\n0.065702 0.564787 0.061661 O\n0.378381 0.299544 0.150455 O\n0.434298 0.564787 0.061661 O\n0.618793 0.701742 0.183402 O\n0.119793 0.796654 0.149573 O\n0.061577 0.059308 0.065324 O\n0.563448 0.438318 0.270759 O\n0.380207 0.796654 0.149573 O\n0.936552 0.438318 0.270759 O\n0.881207 0.701742 0.183402 O\n0.438423 0.059308 0.065324 O\n0.063897 0.563293 0.395746 O\n0.381153 0.298846 0.484586 O\n0.118847 0.298846 0.484586 O\n0.436103 0.563293 0.395746 O\n0.889865 0.205927 0.181571 O\n0.610135 0.205927 0.181571 O\n0.947359 0.925618 0.274832 O\n0.552641 0.925618 0.274832 O\n0.119702 0.796297 0.486571 O\n0.881153 0.701154 0.515414 O\n0.061568 0.059229 0.395168 O\n0.936103 0.436707 0.604254 O\n0.563897 0.436707 0.604254 O\n0.618847 0.701154 0.515414 O\n0.380298 0.796297 0.486571 O\n0.438432 0.059229 0.395168 O\n0.118793 0.298258 0.816598 O\n0.063448 0.561682 0.729241 O\n0.938432 0.940771 0.604832 O\n0.619702 0.203703 0.513429 O\n0.561568 0.940771 0.604832 O\n0.880298 0.203703 0.513429 O\n0.381207 0.298258 0.816598 O\n0.436552 0.561682 0.729241 O\n0.878381 0.700456 0.849545 O\n0.565702 0.435213 0.938339 O\n0.621619 0.700456 0.849545 O\n0.110135 0.794073 0.818429 O\n0.934298 0.435213 0.938339 O\n0.389865 0.794073 0.818429 O\n0.447359 0.074382 0.725168 O\n0.052641 0.074382 0.725168 O\n0.561577 0.940692 0.934676 O\n0.880207 0.203346 0.850427 O\n0.619793 0.203346 0.850427 O\n0.938423 0.940692 0.934676 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.825253056684447,
"density_atomic": 0.08446962974977444,
"volume": 1112.825997680557,
"volume_molar": 7.129356169595477,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.01209591,
"energy_per_atom": -9.500128679893617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.70409591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.620000Z",
"spacegroup": 11
}
]
}