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"structure_string": "Si106\n1.0\n10.177411 0.000000 0.000000\n0.000000 10.177411 0.000000\n0.000000 0.000000 24.227295\nSi\n106\ndirect\n0.184245 0.316753 0.971264 Si\n0.815755 0.683247 0.971264 Si\n0.684245 0.816753 0.528736 Si\n0.315755 0.183247 0.528736 Si\n0.815755 0.316753 0.971264 Si\n0.184245 0.683247 0.971264 Si\n0.315755 0.816753 0.528736 Si\n0.684245 0.183247 0.528736 Si\n0.683247 0.184245 0.028736 Si\n0.316753 0.815755 0.028736 Si\n0.183247 0.684245 0.471264 Si\n0.816753 0.315755 0.471264 Si\n0.316753 0.184245 0.028736 Si\n0.683247 0.815755 0.028736 Si\n0.816753 0.684245 0.471264 Si\n0.183247 0.315755 0.471264 Si\n0.377933 0.294178 0.111379 Si\n0.622067 0.705822 0.111379 Si\n0.877933 0.794178 0.388621 Si\n0.122067 0.205822 0.388621 Si\n0.622067 0.294178 0.111379 Si\n0.377933 0.705822 0.111379 Si\n0.122067 0.794178 0.388621 Si\n0.877933 0.205822 0.388621 Si\n0.705822 0.377933 0.888621 Si\n0.294178 0.622067 0.888621 Si\n0.205822 0.877933 0.611379 Si\n0.794178 0.122067 0.611379 Si\n0.294178 0.377933 0.888621 Si\n0.705822 0.622067 0.888621 Si\n0.794178 0.877933 0.611379 Si\n0.205822 0.122067 0.611379 Si\n0.254706 0.179656 0.183173 Si\n0.745294 0.820344 0.183173 Si\n0.754706 0.679656 0.316827 Si\n0.245294 0.320344 0.316827 Si\n0.745294 0.179656 0.183173 Si\n0.254706 0.820344 0.183173 Si\n0.245294 0.679656 0.316827 Si\n0.754706 0.320344 0.316827 Si\n0.820344 0.254706 0.816827 Si\n0.179656 0.745294 0.816827 Si\n0.320344 0.754706 0.683173 Si\n0.679656 0.245294 0.683173 Si\n0.179656 0.254706 0.816827 Si\n0.820344 0.745294 0.816827 Si\n0.679656 0.754706 0.683173 Si\n0.320344 0.245294 0.683173 Si\n0.117322 0.319529 0.234897 Si\n0.882678 0.680471 0.234897 Si\n0.617322 0.819529 0.265103 Si\n0.382678 0.180471 0.265103 Si\n0.882678 0.319529 0.234897 Si\n0.117322 0.680471 0.234897 Si\n0.382678 0.819529 0.265103 Si\n0.617322 0.180471 0.265103 Si\n0.680471 0.117322 0.765103 Si\n0.319529 0.882678 0.765103 Si\n0.180471 0.617322 0.734897 Si\n0.819529 0.382678 0.734897 Si\n0.319529 0.117322 0.765103 Si\n0.680471 0.882678 0.765103 Si\n0.819529 0.617322 0.734897 Si\n0.180471 0.382678 0.734897 Si\n0.189884 0.000000 0.053878 Si\n0.810116 0.000000 0.053878 Si\n0.689884 0.500000 0.446122 Si\n0.310116 0.500000 0.446122 Si\n0.000000 0.189884 0.946122 Si\n0.000000 0.810116 0.946122 Si\n0.500000 0.689884 0.553878 Si\n0.500000 0.310116 0.553878 Si\n0.129999 0.000000 0.147806 Si\n0.870001 0.000000 0.147806 Si\n0.629999 0.500000 0.352194 Si\n0.370001 0.500000 0.352194 Si\n0.000000 0.129999 0.852194 Si\n0.000000 0.870001 0.852194 Si\n0.500000 0.629999 0.647806 Si\n0.500000 0.370001 0.647806 Si\n0.119550 0.500000 0.024432 Si\n0.880450 0.500000 0.024432 Si\n0.619550 0.000000 0.475568 Si\n0.380450 0.000000 0.475568 Si\n0.500000 0.119550 0.975568 Si\n0.500000 0.880450 0.975568 Si\n0.000000 0.619550 0.524432 Si\n0.000000 0.380450 0.524432 Si\n0.264359 0.500000 0.103211 Si\n0.735641 0.500000 0.103211 Si\n0.764359 0.000000 0.396789 Si\n0.235641 0.000000 0.396789 Si\n0.500000 0.264359 0.896789 Si\n0.500000 0.735641 0.896789 Si\n0.000000 0.764359 0.603211 Si\n0.000000 0.235641 0.603211 Si\n0.116182 0.500000 0.176836 Si\n0.883818 0.500000 0.176836 Si\n0.616182 0.000000 0.323164 Si\n0.383818 0.000000 0.323164 Si\n0.500000 0.116182 0.823164 Si\n0.500000 0.883818 0.823164 Si\n0.000000 0.616182 0.676836 Si\n0.000000 0.383818 0.676836 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 106,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9699607295619062,
"density_atomic": 0.04224023360521914,
"volume": 2509.4558186085123,
"volume_molar": 14.256883179869329,
"formula_full": "Si106",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -556.12185185,
"energy_per_atom": -5.2464325646226415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.12185185,
"band_gap": 0.1508000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1306774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.599000Z",
"spacegroup": 137
}
]
}