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{
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"id": "mp-683953",
"created_at": "2022-09-04T14:47:05.634418Z",
"structure_string": "Si48 O96\n1.0\n-8.324448 8.324448 8.324448\n8.324448 -8.324448 8.324448\n8.324448 8.324448 -8.324448\nSi O\n48 96\ndirect\n0.628534 0.391202 0.540327 Si\n0.149125 0.540327 0.411794 Si\n0.762669 0.871466 0.411794 Si\n0.891202 0.128534 0.040327 Si\n0.411794 0.762669 0.871466 Si\n0.911794 0.371466 0.262669 Si\n0.459673 0.588206 0.850875 Si\n0.088206 0.959673 0.350875 Si\n0.108798 0.737331 0.149125 Si\n0.588206 0.850875 0.459673 Si\n0.088206 0.628534 0.737331 Si\n0.959673 0.108798 0.871466 Si\n0.350875 0.762669 0.391202 Si\n0.371466 0.608798 0.459673 Si\n0.237331 0.128534 0.588206 Si\n0.871466 0.959673 0.108798 Si\n0.608798 0.459673 0.371466 Si\n0.108798 0.871466 0.959673 Si\n0.762669 0.391202 0.350875 Si\n0.149125 0.108798 0.737331 Si\n0.850875 0.891202 0.262669 Si\n0.850875 0.459673 0.588206 Si\n0.128534 0.588206 0.237331 Si\n0.262669 0.850875 0.891202 Si\n0.237331 0.608798 0.649125 Si\n0.628534 0.737331 0.088206 Si\n0.540327 0.411794 0.149125 Si\n0.040327 0.649125 0.911794 Si\n0.737331 0.088206 0.628534 Si\n0.371466 0.262669 0.911794 Si\n0.411794 0.149125 0.540327 Si\n0.737331 0.149125 0.108798 Si\n0.891202 0.262669 0.850875 Si\n0.128534 0.040327 0.891202 Si\n0.350875 0.088206 0.959673 Si\n0.391202 0.540327 0.628534 Si\n0.649125 0.237331 0.608798 Si\n0.871466 0.411794 0.762669 Si\n0.391202 0.350875 0.762669 Si\n0.911794 0.040327 0.649125 Si\n0.588206 0.237331 0.128534 Si\n0.040327 0.891202 0.128534 Si\n0.540327 0.628534 0.391202 Si\n0.959673 0.350875 0.088206 Si\n0.459673 0.371466 0.608798 Si\n0.649125 0.911794 0.040327 Si\n0.608798 0.649125 0.237331 Si\n0.262669 0.911794 0.371466 Si\n0.512221 0.154467 0.500953 O\n0.716067 0.866554 0.209492 O\n0.150486 0.866554 0.157062 O\n0.487779 0.845533 0.499047 O\n0.133446 0.790508 0.283932 O\n0.866554 0.209492 0.716067 O\n0.842938 0.493425 0.709492 O\n0.999047 0.345533 0.987779 O\n0.012221 0.511268 0.357754 O\n0.709492 0.842938 0.493425 O\n0.346486 0.500953 0.488732 O\n0.633446 0.783933 0.290508 O\n0.654467 0.142246 0.653514 O\n0.366554 0.216067 0.709492 O\n0.633446 0.349514 0.342938 O\n0.000953 0.846486 0.988732 O\n0.133446 0.842938 0.849514 O\n0.154467 0.153514 0.642246 O\n0.849514 0.133446 0.842938 O\n0.345533 0.987779 0.999047 O\n0.511268 0.653514 0.499047 O\n0.653514 0.499047 0.511268 O\n0.642246 0.154467 0.153514 O\n0.988732 0.487779 0.142246 O\n0.342938 0.633446 0.349514 O\n0.846486 0.988732 0.000953 O\n0.511268 0.357754 0.012221 O\n0.654467 0.012221 0.000953 O\n0.500953 0.488732 0.346486 O\n0.783932 0.993425 0.150486 O\n0.650486 0.657062 0.366554 O\n0.790508 0.006575 0.657062 O\n0.142246 0.988732 0.487779 O\n0.153514 0.011268 0.999047 O\n0.999047 0.153514 0.011268 O\n0.006575 0.849514 0.216067 O\n0.283932 0.650486 0.493425 O\n0.993425 0.150486 0.783933 O\n0.357754 0.012221 0.511268 O\n0.342938 0.209492 0.993425 O\n0.349514 0.342938 0.633446 O\n0.642246 0.987779 0.488732 O\n0.845533 0.846486 0.357754 O\n0.209492 0.993425 0.342938 O\n0.349514 0.506575 0.716067 O\n0.506575 0.290508 0.157062 O\n0.290508 0.157062 0.506575 O\n0.153514 0.642246 0.154467 O\n0.142246 0.653514 0.654467 O\n0.216067 0.709492 0.366554 O\n0.000953 0.654467 0.012221 O\n0.783932 0.290508 0.633446 O\n0.357754 0.845533 0.846486 O\n0.006575 0.657062 0.790508 O\n0.657062 0.790508 0.006575 O\n0.987779 0.488732 0.642246 O\n0.650486 0.493425 0.283932 O\n0.657062 0.366554 0.650486 O\n0.499047 0.487779 0.845533 O\n0.283932 0.133446 0.790508 O\n0.011268 0.512221 0.857754 O\n0.512221 0.857754 0.011268 O\n0.849514 0.216067 0.006575 O\n0.157062 0.506575 0.290508 O\n0.842938 0.849514 0.133446 O\n0.493425 0.283932 0.650486 O\n0.987779 0.999047 0.345533 O\n0.290508 0.633446 0.783932 O\n0.499047 0.511268 0.653514 O\n0.488732 0.642246 0.987779 O\n0.157062 0.150486 0.866554 O\n0.345533 0.857754 0.346486 O\n0.857754 0.346486 0.345533 O\n0.346486 0.345533 0.857754 O\n0.011268 0.999047 0.153514 O\n0.790508 0.283932 0.133446 O\n0.216067 0.006575 0.849514 O\n0.866554 0.157062 0.150486 O\n0.488732 0.346486 0.500953 O\n0.012221 0.000953 0.654467 O\n0.846486 0.357754 0.845533 O\n0.366554 0.650486 0.657062 O\n0.709492 0.366554 0.216067 O\n0.506575 0.716067 0.349514 O\n0.857754 0.011268 0.512221 O\n0.653514 0.654467 0.142246 O\n0.493425 0.709492 0.842938 O\n0.988732 0.000953 0.846486 O\n0.487779 0.142246 0.988732 O\n0.716067 0.349514 0.506575 O\n0.150486 0.783932 0.993425 O\n0.993425 0.342938 0.209492 O\n0.209492 0.716067 0.866554 O\n0.154467 0.500953 0.512221 O\n0.500953 0.512221 0.154467 O\n0.845533 0.499047 0.487779 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.075510883727411,
"density_atomic": 0.06240741106264626,
"volume": 2307.418262479257,
"volume_molar": 9.64972053391994,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1079.72390185,
"energy_per_atom": -7.4980826517361105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.77190185,
"band_gap": 1.4904000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.198000Z",
"spacegroup": 230
}
]
}