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{
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{
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{
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{
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{
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{
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"id": "mp-1203520",
"created_at": "2022-09-04T14:41:10.137051Z",
"structure_string": "Fe4 H48 C20 N4 Cl8 O20\n1.0\n8.838194 0.000000 0.000000\n0.000000 8.468905 0.000000\n0.000000 0.622486 18.248030\nFe H C N Cl O\n4 48 20 4 8 20\ndirect\n0.249268 0.927169 0.586016 Fe\n0.749268 0.072831 0.913984 Fe\n0.750732 0.072831 0.413984 Fe\n0.250732 0.927169 0.086016 Fe\n0.297796 0.588744 0.338334 H\n0.797796 0.411256 0.161666 H\n0.702204 0.411256 0.661666 H\n0.202204 0.588744 0.838334 H\n0.039715 0.597791 0.299769 H\n0.539715 0.402209 0.200231 H\n0.960285 0.402209 0.700231 H\n0.460285 0.597791 0.799769 H\n0.066611 0.684708 0.386824 H\n0.566611 0.315292 0.113176 H\n0.933389 0.315292 0.613176 H\n0.433389 0.684708 0.886824 H\n0.985758 0.490115 0.382270 H\n0.485758 0.509885 0.117730 H\n0.014242 0.509885 0.617730 H\n0.514242 0.490115 0.882270 H\n0.384816 0.426377 0.439293 H\n0.884816 0.573623 0.060707 H\n0.615184 0.573623 0.560707 H\n0.115184 0.426377 0.939293 H\n0.192270 0.388741 0.465808 H\n0.692270 0.611259 0.034192 H\n0.807730 0.611259 0.534192 H\n0.307730 0.388741 0.965808 H\n0.267757 0.586395 0.467916 H\n0.767757 0.413605 0.032084 H\n0.732243 0.413605 0.532084 H\n0.232243 0.586395 0.967916 H\n0.346352 0.310687 0.323827 H\n0.846352 0.689313 0.176173 H\n0.653648 0.689313 0.676173 H\n0.153648 0.310687 0.823827 H\n0.201763 0.385697 0.262348 H\n0.701763 0.614303 0.237652 H\n0.798237 0.614303 0.737652 H\n0.298237 0.385697 0.762348 H\n0.149644 0.271244 0.342591 H\n0.649644 0.728756 0.157409 H\n0.850356 0.728756 0.657409 H\n0.350356 0.271244 0.842591 H\n0.379690 0.799325 0.266276 H\n0.879690 0.200675 0.233724 H\n0.620310 0.200675 0.733724 H\n0.120310 0.799325 0.766276 H\n0.473722 0.786594 0.338310 H\n0.973722 0.213406 0.161690 H\n0.526278 0.213406 0.661690 H\n0.026278 0.786594 0.838310 H\n0.067038 0.574120 0.357580 C\n0.567038 0.425880 0.142420 C\n0.932962 0.425880 0.642420 C\n0.432962 0.574120 0.857580 C\n0.269692 0.474528 0.439635 C\n0.769692 0.525472 0.060365 C\n0.730308 0.525472 0.560365 C\n0.230308 0.474528 0.939635 C\n0.230914 0.357184 0.319536 C\n0.730914 0.642816 0.180464 C\n0.769086 0.642816 0.680464 C\n0.269086 0.357184 0.819536 C\n0.029625 0.084533 0.492730 C\n0.529625 0.915467 0.007270 C\n0.970375 0.915467 0.507270 C\n0.470375 0.084533 0.992730 C\n0.470988 0.945704 0.469991 C\n0.970988 0.054296 0.030009 C\n0.529012 0.054296 0.530009 C\n0.029012 0.945704 0.969991 C\n0.221587 0.504074 0.362092 N\n0.721587 0.495926 0.137908 N\n0.778413 0.495926 0.637908 N\n0.278413 0.504074 0.862092 N\n0.339486 0.692475 0.634308 Cl\n0.839486 0.307525 0.865692 Cl\n0.660514 0.307525 0.365692 Cl\n0.160514 0.692475 0.134308 Cl\n0.153378 0.026708 0.691050 Cl\n0.653378 0.973292 0.808950 Cl\n0.846622 0.973292 0.308950 Cl\n0.346622 0.026708 0.191050 Cl\n0.153856 0.119525 0.522246 O\n0.653856 0.880475 0.977754 O\n0.846144 0.880475 0.477754 O\n0.346144 0.119525 0.022246 O\n0.051445 0.824719 0.547687 O\n0.551445 0.175281 0.952313 O\n0.948555 0.175281 0.452313 O\n0.448555 0.824719 0.047687 O\n0.347846 0.874248 0.482189 O\n0.847846 0.125752 0.017811 O\n0.652154 0.125752 0.517811 O\n0.152154 0.874248 0.982189 O\n0.447547 0.063343 0.587187 O\n0.947547 0.936657 0.912813 O\n0.552453 0.936657 0.412813 O\n0.052453 0.063343 0.087187 O\n0.419264 0.722215 0.303037 O\n0.919264 0.277785 0.196963 O\n0.580736 0.277785 0.696963 O\n0.080736 0.722215 0.803037 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.4243832001418109,
"density_atomic": 0.07614240001188663,
"volume": 1365.861858619698,
"volume_molar": 7.909050357041387,
"formula_full": "Fe4 H48 C20 N4 Cl8 O20",
"formula_reduced": "FeH12C5NCl2O5",
"formula_anonymous": "ABC2D5E5F12",
"energy": -606.55044384,
"energy_per_atom": -5.832215806153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.43044384,
"band_gap": 1.7834000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9727041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.337000Z",
"spacegroup": 14
}
]
}