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"formula_anonymous": "ABC2",
"energy": -93.32217751,
"energy_per_atom": -5.832636094375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14217751,
"band_gap": 2.2187,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.974000Z",
"spacegroup": 13
},
{
"id": "mp-995214",
"created_at": "2022-09-04T14:42:56.983200Z",
"structure_string": "H24 Pb4 C4 I12 N4\n1.0\n8.556726 0.000000 0.000000\n0.000000 9.250460 0.000000\n0.000000 0.000000 12.963650\nH Pb C I N\n24 4 4 12 4\ndirect\n0.494264 0.142974 0.314624 H\n0.505736 0.857026 0.685376 H\n0.005736 0.642974 0.685376 H\n0.994264 0.357026 0.314624 H\n0.505736 0.857026 0.814624 H\n0.494264 0.142974 0.185376 H\n0.994264 0.357026 0.185376 H\n0.005736 0.642974 0.814624 H\n0.338059 0.078632 0.250000 H\n0.661941 0.921368 0.750000 H\n0.161941 0.578632 0.750000 H\n0.838059 0.421368 0.250000 H\n0.494775 0.879889 0.319239 H\n0.505225 0.120111 0.680761 H\n0.005225 0.379889 0.680761 H\n0.994775 0.620111 0.319239 H\n0.505225 0.120111 0.819239 H\n0.494775 0.879889 0.180761 H\n0.994775 0.620111 0.180761 H\n0.005225 0.379889 0.819239 H\n0.659848 0.949663 0.250000 H\n0.340152 0.050337 0.750000 H\n0.840152 0.449663 0.750000 H\n0.159848 0.550337 0.250000 H\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.532355 0.937838 0.250000 C\n0.467645 0.062162 0.750000 C\n0.967645 0.437838 0.750000 C\n0.032355 0.562162 0.250000 C\n0.537733 0.512596 0.250000 I\n0.462267 0.487404 0.750000 I\n0.962267 0.012596 0.750000 I\n0.037733 0.987404 0.250000 I\n0.816066 0.692839 0.977853 I\n0.183934 0.307161 0.022147 I\n0.683934 0.192839 0.022147 I\n0.316066 0.807161 0.977853 I\n0.183934 0.307161 0.477853 I\n0.816066 0.692839 0.522147 I\n0.316066 0.807161 0.522147 I\n0.683934 0.192839 0.477853 I\n0.459609 0.084863 0.250000 N\n0.540391 0.915137 0.750000 N\n0.040391 0.584863 0.750000 N\n0.959609 0.415137 0.250000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb",
"density": 4.013168831769407,
"density_atomic": 0.046778143866604456,
"volume": 1026.1202354860395,
"volume_molar": 12.873834364127662,
"formula_full": "H24 Pb4 C4 I12 N4",
"formula_reduced": "H6PbCI3N",
"formula_anonymous": "ABCD3E6",
"energy": -210.26414287,
"energy_per_atom": -4.380502976458334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -204.27214287000004,
"band_gap": 1.7627,
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"is_magnetic": false,
"total_magnetization": 0.0035264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.619000Z",
"spacegroup": 62
}
]
}