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{
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H\n0.520800 0.647640 0.608380 H\n0.852360 0.020800 0.358380 H\n0.147640 0.979200 0.858380 H\n0.738276 0.597891 0.367314 H\n0.261724 0.402109 0.867314 H\n0.097891 0.761724 0.617314 H\n0.902109 0.238276 0.117314 H\n0.402109 0.261724 0.132686 H\n0.597891 0.738276 0.632686 H\n0.761724 0.097891 0.382686 H\n0.238276 0.902109 0.882686 H\n0.603192 0.930939 0.535200 C\n0.396808 0.069061 0.035200 C\n0.430939 0.896808 0.785200 C\n0.569061 0.103192 0.285200 C\n0.069061 0.396808 0.964800 C\n0.930939 0.603192 0.464800 C\n0.896808 0.430939 0.214800 C\n0.103192 0.569061 0.714800 C\n0.408006 0.776232 0.158164 C\n0.591994 0.223768 0.658164 C\n0.276232 0.091994 0.408164 C\n0.723768 0.908006 0.908164 C\n0.223768 0.591994 0.341836 C\n0.776232 0.408006 0.841836 C\n0.091994 0.276232 0.591836 C\n0.908006 0.723768 0.091836 C\n0.608926 0.653005 0.355092 C\n0.391074 0.346995 0.855092 C\n0.153005 0.891074 0.605092 C\n0.846995 0.108926 0.105092 C\n0.346995 0.391074 0.144908 C\n0.653005 0.608926 0.644908 C\n0.891074 0.153005 0.394908 C\n0.108926 0.846995 0.894908 C\n0.497037 0.906537 0.484367 S\n0.502963 0.093463 0.984367 S\n0.406537 0.002963 0.734367 S\n0.593463 0.997037 0.234367 S\n0.093463 0.502963 0.015633 S\n0.906537 0.497037 0.515633 S\n0.002963 0.406537 0.265633 S\n0.997037 0.593463 0.765633 S\n0.387503 0.826657 0.264482 S\n0.612497 0.173343 0.764482 S\n0.326657 0.112497 0.514482 S\n0.673343 0.887503 0.014482 S\n0.173343 0.612497 0.235518 S\n0.826657 0.387503 0.735518 S\n0.112497 0.326657 0.485518 S\n0.887503 0.673343 0.985518 S\n0.647621 0.758778 0.315185 S\n0.352379 0.241222 0.815185 S\n0.258778 0.852379 0.565185 S\n0.741222 0.147621 0.065185 S\n0.241222 0.352379 0.184815 S\n0.758778 0.647621 0.684815 S\n0.852379 0.258778 0.434815 S\n0.147621 0.741222 0.934815 S\n0.968602 0.864967 0.346252 I\n0.031398 0.135033 0.846252 I\n0.364967 0.531398 0.596252 I\n0.635033 0.468602 0.096252 I\n0.135033 0.031398 0.153748 I\n0.864967 0.968602 0.653748 I\n0.531398 0.364967 0.403748 I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
"volume": 2999.483843027989,
"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
"formula_reduced": "CuH12C3S3IN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1174.19890748,
"energy_per_atom": -5.645187055192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.76690748,
"band_gap": 2.7435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
}
]
}