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{
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{
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{
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"created_at": "2022-09-04T14:47:58.588234Z",
"structure_string": "Si36 O72\n1.0\n8.717017 0.000000 0.000000\n0.000000 14.848445 0.000000\n0.000000 0.000000 19.150930\nSi O\n36 72\ndirect\n0.795659 0.631571 0.648671 Si\n0.704341 0.131571 0.351329 Si\n0.795659 0.368429 0.851329 Si\n0.704341 0.868429 0.148671 Si\n0.204341 0.368429 0.351329 Si\n0.295659 0.868429 0.648671 Si\n0.204341 0.631571 0.148671 Si\n0.295659 0.131571 0.851329 Si\n0.580431 0.492322 0.601092 Si\n0.919569 0.992322 0.398908 Si\n0.580431 0.507678 0.898908 Si\n0.919569 0.007678 0.101092 Si\n0.419569 0.507678 0.398908 Si\n0.080431 0.007678 0.601092 Si\n0.419569 0.492322 0.101092 Si\n0.080431 0.992322 0.898908 Si\n0.409475 0.219068 0.410032 Si\n0.090525 0.719068 0.589968 Si\n0.409475 0.780932 0.089968 Si\n0.090525 0.280932 0.910032 Si\n0.590525 0.780932 0.589968 Si\n0.909475 0.280932 0.410032 Si\n0.590525 0.219068 0.910032 Si\n0.909475 0.719068 0.089968 Si\n0.621101 0.370835 0.474557 Si\n0.878899 0.870835 0.525443 Si\n0.621101 0.629165 0.025443 Si\n0.878899 0.129165 0.974557 Si\n0.378899 0.629165 0.525443 Si\n0.121101 0.129165 0.474557 Si\n0.378899 0.370835 0.974557 Si\n0.121101 0.870835 0.025443 Si\n0.827982 0.000000 0.250000 Si\n0.672018 0.500000 0.750000 Si\n0.172018 0.000000 0.750000 Si\n0.327982 0.500000 0.250000 Si\n0.728149 0.559900 0.590965 O\n0.771851 0.059900 0.409035 O\n0.728149 0.440100 0.909035 O\n0.771851 0.940100 0.090965 O\n0.271851 0.440100 0.409035 O\n0.228149 0.940100 0.590965 O\n0.271851 0.559900 0.090965 O\n0.228149 0.059900 0.909035 O\n0.606997 0.400813 0.556329 O\n0.893003 0.900813 0.443671 O\n0.606997 0.599187 0.943671 O\n0.893003 0.099187 0.056329 O\n0.393003 0.599187 0.443671 O\n0.106997 0.099187 0.556329 O\n0.393003 0.400813 0.056329 O\n0.106997 0.900813 0.943671 O\n0.506420 0.286481 0.460390 O\n0.993580 0.786481 0.539610 O\n0.506420 0.713519 0.039610 O\n0.993580 0.213519 0.960390 O\n0.493580 0.713519 0.539610 O\n0.006420 0.213519 0.460390 O\n0.493580 0.286481 0.960390 O\n0.006420 0.786481 0.039610 O\n0.307540 0.276589 0.353919 O\n0.192460 0.776589 0.646081 O\n0.307540 0.723411 0.146081 O\n0.192460 0.223411 0.853919 O\n0.692460 0.723411 0.646081 O\n0.807540 0.223411 0.353919 O\n0.692460 0.276589 0.853919 O\n0.807540 0.776589 0.146081 O\n0.779773 0.584702 0.725651 O\n0.720227 0.084702 0.274349 O\n0.779773 0.415298 0.774349 O\n0.720227 0.915298 0.225651 O\n0.220227 0.415298 0.274349 O\n0.279773 0.915298 0.725651 O\n0.220227 0.584702 0.225651 O\n0.279773 0.084702 0.774349 O\n0.564449 0.468794 0.684296 O\n0.935551 0.968794 0.315704 O\n0.564449 0.531206 0.815704 O\n0.935551 0.031206 0.184296 O\n0.435551 0.531206 0.315704 O\n0.064449 0.031206 0.684296 O\n0.435551 0.468794 0.184296 O\n0.064449 0.968794 0.815704 O\n0.574592 0.456128 0.424764 O\n0.925408 0.956128 0.575236 O\n0.574592 0.543872 0.075236 O\n0.925408 0.043872 0.924764 O\n0.425408 0.543872 0.575236 O\n0.074592 0.043872 0.424764 O\n0.425408 0.456128 0.924764 O\n0.074592 0.956128 0.075236 O\n0.973856 0.653505 0.632615 O\n0.526144 0.153505 0.367385 O\n0.973856 0.346495 0.867385 O\n0.526144 0.846495 0.132615 O\n0.026144 0.346495 0.367385 O\n0.473856 0.846495 0.632615 O\n0.026144 0.653505 0.132615 O\n0.473856 0.153505 0.867385 O\n0.296978 0.157847 0.458175 O\n0.203022 0.657847 0.541825 O\n0.296978 0.842153 0.041825 O\n0.203022 0.342153 0.958175 O\n0.703022 0.842153 0.541825 O\n0.796978 0.342153 0.458175 O\n0.703022 0.157847 0.958175 O\n0.796978 0.657847 0.041825 O\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4490182911344476,
"density_atomic": 0.0435697450883603,
"volume": 2478.784298163184,
"volume_molar": 13.821840701126392,
"formula_full": "Si36 O72",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -901.0059665900002,
"energy_per_atom": -8.342647838796298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.54196659,
"band_gap": 6.1775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.902000Z",
"spacegroup": 60
}
]
}