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{
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{
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"id": "mp-29853",
"created_at": "2022-09-04T14:46:09.641153Z",
"structure_string": "Hg8 C8 N16\n1.0\n6.922238 0.000000 0.000000\n0.000000 7.269546 0.000000\n0.000000 0.000000 10.654594\nHg C N\n8 8 16\ndirect\n0.155638 0.293731 0.627041 Hg\n0.655638 0.206269 0.372959 Hg\n0.844362 0.793731 0.872959 Hg\n0.344362 0.706269 0.127041 Hg\n0.844362 0.706269 0.372959 Hg\n0.344362 0.793731 0.627041 Hg\n0.155638 0.206269 0.127041 Hg\n0.655638 0.293731 0.872959 Hg\n0.665970 0.395866 0.615280 C\n0.334030 0.604134 0.384720 C\n0.834030 0.895866 0.615280 C\n0.665970 0.104134 0.115280 C\n0.165970 0.395866 0.884720 C\n0.165970 0.104134 0.384720 C\n0.334030 0.895866 0.884720 C\n0.834030 0.604134 0.115280 C\n0.920304 0.561130 0.212490 N\n0.420304 0.938870 0.787510 N\n0.079696 0.061130 0.287510 N\n0.420304 0.561130 0.287510 N\n0.579696 0.438870 0.712490 N\n0.079696 0.438870 0.787510 N\n0.579696 0.061130 0.212490 N\n0.920304 0.938870 0.712490 N\n0.742971 0.627255 0.016626 N\n0.242971 0.872745 0.983374 N\n0.257029 0.127255 0.483374 N\n0.757029 0.372745 0.516626 N\n0.257029 0.372745 0.983374 N\n0.757029 0.127255 0.016626 N\n0.742971 0.872745 0.516626 N\n0.242971 0.627255 0.483374 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hg",
"C",
"N"
],
"chemical_system": "C-Hg-N",
"density": 5.961690644214914,
"density_atomic": 0.05968418349455715,
"volume": 536.155445653675,
"volume_molar": 10.090011134271753,
"formula_full": "Hg8 C8 N16",
"formula_reduced": "HgCN2",
"formula_anonymous": "ABC2",
"energy": -200.73319188,
"energy_per_atom": -6.27291224625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.95719188,
"band_gap": 2.4669,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.666000Z",
"spacegroup": 61
}
]
}