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"id": "mp-600053",
"created_at": "2022-09-04T14:40:57.157888Z",
"structure_string": "Si28 O56\n1.0\n5.276908 0.000000 0.000000\n0.000000 14.084213 0.000000\n0.000000 0.000000 22.679505\nSi O\n28 56\ndirect\n0.500000 0.143783 0.500000 Si\n0.000000 0.856217 0.000000 Si\n0.000000 0.010599 0.500000 Si\n0.500000 0.989401 0.000000 Si\n0.500000 0.227300 0.372048 Si\n0.000000 0.772700 0.127952 Si\n0.000000 0.772700 0.872048 Si\n0.500000 0.227300 0.627952 Si\n0.500000 0.405458 0.300198 Si\n0.000000 0.594542 0.199802 Si\n0.000000 0.594542 0.800198 Si\n0.500000 0.405458 0.699802 Si\n0.500000 0.079251 0.128018 Si\n0.000000 0.920749 0.371982 Si\n0.000000 0.920749 0.628018 Si\n0.500000 0.079251 0.871982 Si\n0.000000 0.384091 0.220105 Si\n0.500000 0.615909 0.279895 Si\n0.500000 0.615909 0.720105 Si\n0.000000 0.384091 0.779895 Si\n0.000000 0.177941 0.177435 Si\n0.500000 0.822059 0.322565 Si\n0.500000 0.822059 0.677435 Si\n0.000000 0.177941 0.822565 Si\n0.000000 0.129186 0.316054 Si\n0.500000 0.870814 0.183946 Si\n0.500000 0.870814 0.816054 Si\n0.000000 0.129186 0.683946 Si\n0.500000 0.212473 0.557290 O\n0.000000 0.787527 0.942710 O\n0.000000 0.787527 0.057290 O\n0.500000 0.212473 0.442710 O\n0.750038 0.077390 0.500000 O\n0.250038 0.922610 0.000000 O\n0.749962 0.922610 0.000000 O\n0.249962 0.077390 0.500000 O\n0.000000 0.943542 0.442056 O\n0.500000 0.056458 0.057944 O\n0.500000 0.056458 0.942056 O\n0.000000 0.943542 0.557944 O\n0.500000 0.341486 0.359864 O\n0.000000 0.658514 0.140136 O\n0.000000 0.658514 0.859864 O\n0.500000 0.341486 0.640136 O\n0.749380 0.179296 0.342966 O\n0.249380 0.820704 0.157034 O\n0.750620 0.820704 0.842966 O\n0.250620 0.179296 0.657034 O\n0.750620 0.820704 0.157034 O\n0.250620 0.179296 0.342966 O\n0.749380 0.179296 0.657034 O\n0.249380 0.820704 0.842966 O\n0.500000 0.517669 0.318217 O\n0.000000 0.482331 0.181783 O\n0.000000 0.482331 0.818217 O\n0.500000 0.517669 0.681783 O\n0.749726 0.379733 0.261598 O\n0.249726 0.620267 0.238402 O\n0.750274 0.620267 0.761598 O\n0.250274 0.379733 0.738402 O\n0.750274 0.620267 0.238402 O\n0.250274 0.379733 0.261598 O\n0.749726 0.379733 0.738402 O\n0.249726 0.620267 0.761598 O\n0.500000 0.982594 0.167131 O\n0.000000 0.017406 0.332869 O\n0.000000 0.017406 0.667131 O\n0.500000 0.982594 0.832869 O\n0.249658 0.140788 0.143213 O\n0.749658 0.859212 0.356787 O\n0.250342 0.859212 0.643213 O\n0.750342 0.140788 0.856787 O\n0.250342 0.859212 0.356787 O\n0.750342 0.140788 0.143213 O\n0.249658 0.140788 0.856787 O\n0.749658 0.859212 0.643213 O\n0.000000 0.293747 0.175845 O\n0.500000 0.706253 0.324155 O\n0.500000 0.706253 0.675845 O\n0.000000 0.293747 0.824155 O\n0.000000 0.138481 0.244831 O\n0.500000 0.861519 0.255169 O\n0.500000 0.861519 0.744831 O\n0.000000 0.138481 0.755169 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6573813831478508,
"density_atomic": 0.049834901891687496,
"volume": 1685.565674084557,
"volume_molar": 12.084183035192247,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.0347527799998,
"energy_per_atom": -8.357556580714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.56275278,
"band_gap": 5.522,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0101623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.788000Z",
"spacegroup": 59
}
]
}