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"updated_at": "2021-11-28T01:35:37.733000Z",
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{
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"created_at": "2022-09-04T14:47:13.336047Z",
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{
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H\n0.039217 0.736315 0.128263 H\n0.039217 0.263685 0.371737 H\n0.539217 0.236315 0.871737 H\n0.539217 0.763685 0.628263 H\n0.960783 0.263685 0.871737 H\n0.960783 0.736315 0.628263 H\n0.992228 0.854174 0.025459 H\n0.992228 0.145826 0.474541 H\n0.507772 0.645826 0.025459 H\n0.507772 0.354174 0.474541 H\n0.007772 0.145826 0.974541 H\n0.007772 0.854174 0.525459 H\n0.492228 0.354174 0.974541 H\n0.492228 0.645826 0.525459 H\n0.086593 0.687725 0.993695 H\n0.086593 0.312275 0.506305 H\n0.413407 0.812275 0.993695 H\n0.413407 0.187725 0.506305 H\n0.913407 0.312275 0.006305 H\n0.913407 0.687725 0.493695 H\n0.586593 0.187725 0.006305 H\n0.586593 0.812275 0.493695 H\n0.785150 0.417229 0.111731 H\n0.785150 0.582771 0.388269 H\n0.714850 0.082771 0.111731 H\n0.714850 0.917229 0.388269 H\n0.214850 0.582771 0.888269 H\n0.214850 0.417229 0.611731 H\n0.285150 0.917229 0.888269 H\n0.285150 0.082771 0.611731 H\n0.736690 0.495954 0.116418 C\n0.736690 0.504046 0.383582 C\n0.763310 0.004046 0.116418 C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 Se\n0.759709 0.557412 0.584428 Se\n0.759709 0.442588 0.915572 Se\n0.740291 0.942588 0.584428 Se\n0.740291 0.057412 0.915572 Se\n0.432900 0.500000 0.250000 Se\n0.067100 0.000000 0.250000 Se\n0.567100 0.500000 0.750000 Se\n0.932900 0.000000 0.750000 Se\n0.818904 0.573345 0.076734 N\n0.818904 0.426655 0.423266 N\n0.681096 0.926655 0.076734 N\n0.681096 0.073345 0.423266 N\n0.181096 0.426655 0.923266 N\n0.181096 0.573345 0.576734 N\n0.318904 0.073345 0.923266 N\n0.318904 0.926655 0.576734 N\n0.918486 0.804948 0.001665 N\n0.918486 0.195052 0.498335 N\n0.581514 0.695052 0.001665 N\n0.581514 0.304948 0.498335 N\n0.081514 0.195052 0.998335 N\n0.081514 0.804948 0.501665 N\n0.418486 0.304948 0.998335 N\n0.418486 0.695052 0.501665 N\n0.555928 0.743289 0.154441 N\n0.555928 0.256711 0.345559 N\n0.944072 0.756711 0.154441 N\n0.944072 0.243289 0.345559 N\n0.444072 0.256711 0.845559 N\n0.444072 0.743289 0.654441 N\n0.055928 0.243289 0.845559 N\n0.055928 0.756711 0.654441 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.8160600412037715,
"density_atomic": 0.08252968012019261,
"volume": 2326.435770990262,
"volume_molar": 7.296939417709626,
"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
"formula_anonymous": "AB5C6D6E30",
"energy": -991.43551441,
"energy_per_atom": -5.163726637552084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -973.33151441,
"band_gap": 0.8027,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
}
]
}