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"elements": [
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"density": 1.578433128345505,
"density_atomic": 0.10046690010527495,
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"volume_molar": 5.994154048437503,
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"formula_reduced": "FeH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1749.66057325,
"energy_per_atom": -5.911015450168919,
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"is_stable": null,
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"band_gap": 3.0483,
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"total_magnetization": 40.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.396000Z",
"spacegroup": 205
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},
{
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H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
}
]
}