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{
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"id": "mp-570481",
"created_at": "2022-09-04T14:39:28.711919Z",
"structure_string": "Se64\n1.0\n15.309024 0.000000 0.000000\n0.000000 10.153863 0.000000\n0.000000 1.109657 15.700016\nSe\n64\ndirect\n0.824628 0.828421 0.086415 Se\n0.857563 0.048084 0.814616 Se\n0.236288 0.635372 0.691437 Se\n0.713948 0.150480 0.526390 Se\n0.990287 0.652361 0.906751 Se\n0.714049 0.879131 0.984712 Se\n0.354499 0.397129 0.525862 Se\n0.642437 0.548084 0.814616 Se\n0.785951 0.379131 0.984712 Se\n0.675372 0.328421 0.086415 Se\n0.854499 0.102871 0.474138 Se\n0.047426 0.777229 0.230452 Se\n0.736288 0.864628 0.308563 Se\n0.142437 0.951916 0.185384 Se\n0.357563 0.451916 0.185384 Se\n0.524822 0.342267 0.353788 Se\n0.593959 0.735460 0.013428 Se\n0.093959 0.764540 0.986572 Se\n0.690537 0.478908 0.193152 Se\n0.410578 0.062950 0.695855 Se\n0.453780 0.241639 0.475644 Se\n0.910578 0.437050 0.304145 Se\n0.145501 0.897129 0.525862 Se\n0.508143 0.774501 0.238152 Se\n0.214049 0.620869 0.015288 Se\n0.589422 0.937050 0.304145 Se\n0.190537 0.021092 0.806848 Se\n0.509713 0.152361 0.906751 Se\n0.546220 0.758361 0.524356 Se\n0.490287 0.847639 0.093249 Se\n0.024822 0.157733 0.646212 Se\n0.284823 0.888981 0.231350 Se\n0.685345 0.000248 0.644476 Se\n0.475178 0.657733 0.646212 Se\n0.285951 0.120869 0.015288 Se\n0.009713 0.347639 0.093249 Se\n0.089422 0.562950 0.695855 Se\n0.809463 0.978908 0.193152 Se\n0.185345 0.499752 0.355524 Se\n0.784823 0.611019 0.768650 Se\n0.263712 0.135372 0.691437 Se\n0.286052 0.849520 0.473610 Se\n0.547426 0.722771 0.769548 Se\n0.046220 0.741639 0.475644 Se\n0.991857 0.274501 0.238152 Se\n0.786052 0.650480 0.526390 Se\n0.645501 0.602871 0.474138 Se\n0.406041 0.264540 0.986572 Se\n0.975178 0.842267 0.353788 Se\n0.324628 0.671579 0.913585 Se\n0.952574 0.222771 0.769548 Se\n0.491857 0.225499 0.761848 Se\n0.215177 0.388981 0.231350 Se\n0.309463 0.521092 0.806848 Se\n0.175372 0.171579 0.913585 Se\n0.213948 0.349520 0.473610 Se\n0.008143 0.725499 0.761848 Se\n0.452574 0.277229 0.230452 Se\n0.715177 0.111019 0.768650 Se\n0.906041 0.235460 0.013428 Se\n0.314655 0.999752 0.355524 Se\n0.953780 0.258361 0.524356 Se\n0.814655 0.500248 0.644476 Se\n0.763712 0.364628 0.308563 Se\n",
"nsites": 64,
"nelements": 1,
"elements": [
"Se"
],
"chemical_system": "Se",
"density": 3.4384072413339237,
"density_atomic": 0.026224129185248142,
"volume": 2440.500485179196,
"volume_molar": 22.96412101030846,
"formula_full": "Se64",
"formula_reduced": "Se",
"formula_anonymous": "A",
"energy": -223.73833457,
"energy_per_atom": -3.49591147765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.73833457,
"band_gap": 1.5839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1885325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.452000Z",
"spacegroup": 14
}
]
}