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{
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{
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{
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"id": "mp-639558",
"created_at": "2022-09-04T14:41:30.056636Z",
"structure_string": "Si28 O56\n1.0\n6.814332 -10.700175 0.000000\n6.814332 10.700175 0.000000\n0.000000 0.000000 12.691960\nSi O\n28 56\ndirect\n0.042401 0.187506 0.623224 Si\n0.812494 0.957599 0.376776 Si\n0.187506 0.042401 0.376776 Si\n0.957599 0.812494 0.623224 Si\n0.957599 0.812494 0.376776 Si\n0.187506 0.042401 0.623224 Si\n0.812494 0.957599 0.623224 Si\n0.042401 0.187506 0.376776 Si\n0.049281 0.349796 0.807407 Si\n0.650204 0.950719 0.192593 Si\n0.349796 0.049281 0.192593 Si\n0.950719 0.650204 0.807407 Si\n0.950719 0.650204 0.192593 Si\n0.349796 0.049281 0.807407 Si\n0.650204 0.950719 0.807407 Si\n0.049281 0.349796 0.192593 Si\n0.831623 0.392239 0.873055 Si\n0.607761 0.168377 0.126945 Si\n0.392239 0.831623 0.126945 Si\n0.168377 0.607761 0.873055 Si\n0.168377 0.607761 0.126945 Si\n0.392239 0.831623 0.873055 Si\n0.607761 0.168377 0.873055 Si\n0.831623 0.392239 0.126945 Si\n0.037723 0.187946 0.000000 Si\n0.812054 0.962277 0.000000 Si\n0.187946 0.037723 0.000000 Si\n0.962277 0.812054 0.000000 Si\n0.069846 0.268511 0.895812 O\n0.731489 0.930154 0.104188 O\n0.268511 0.069846 0.104188 O\n0.930154 0.731489 0.895812 O\n0.930154 0.731489 0.104188 O\n0.268511 0.069846 0.895812 O\n0.731489 0.930154 0.895812 O\n0.069846 0.268511 0.104188 O\n0.114468 0.114468 0.000000 O\n0.885532 0.885532 0.000000 O\n0.899561 0.100439 0.000000 O\n0.100439 0.899561 0.000000 O\n0.039117 0.220752 0.500000 O\n0.779248 0.960883 0.500000 O\n0.220752 0.039117 0.500000 O\n0.960883 0.779248 0.500000 O\n0.918464 0.081536 0.656760 O\n0.918464 0.081536 0.343240 O\n0.081536 0.918464 0.343240 O\n0.081536 0.918464 0.656760 O\n0.064170 0.302503 0.692095 O\n0.697497 0.935830 0.307905 O\n0.302503 0.064170 0.307905 O\n0.935830 0.697497 0.692095 O\n0.935830 0.697497 0.307905 O\n0.302503 0.064170 0.692095 O\n0.697497 0.935830 0.692095 O\n0.064170 0.302503 0.307905 O\n0.147464 0.147464 0.643074 O\n0.852536 0.852536 0.356926 O\n0.147464 0.147464 0.356926 O\n0.852536 0.852536 0.643074 O\n0.919170 0.344196 0.819085 O\n0.655804 0.080830 0.180915 O\n0.344196 0.919170 0.180915 O\n0.080830 0.655804 0.819085 O\n0.080830 0.655804 0.180915 O\n0.344196 0.919170 0.819085 O\n0.655804 0.080830 0.819085 O\n0.919170 0.344196 0.180915 O\n0.146824 0.482959 0.821756 O\n0.517041 0.853176 0.178244 O\n0.482959 0.146824 0.178244 O\n0.853176 0.517041 0.821756 O\n0.853176 0.517041 0.178244 O\n0.482959 0.146824 0.821756 O\n0.517041 0.853176 0.821756 O\n0.146824 0.482959 0.178244 O\n0.698201 0.301799 0.848563 O\n0.698201 0.301799 0.151437 O\n0.301799 0.698201 0.151437 O\n0.301799 0.698201 0.848563 O\n0.854843 0.405077 0.000000 O\n0.594923 0.145157 0.000000 O\n0.405077 0.854843 0.000000 O\n0.145157 0.594923 0.000000 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5093684743670717,
"density_atomic": 0.04538438201569863,
"volume": 1850.8569747836177,
"volume_molar": 13.269191939017519,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.1413868499999,
"energy_per_atom": -8.35882603392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.66938685,
"band_gap": 5.645099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.437000Z",
"spacegroup": 65
}
]
}