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{
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"id": "mp-1097004",
"created_at": "2022-09-04T14:41:07.001729Z",
"structure_string": "H24 Pb4 C4 N4 Cl12\n1.0\n8.218229 0.002090 -0.064432\n0.002103 8.217368 -0.095777\n-0.094606 -0.138724 12.348751\nH Pb C N Cl\n24 4 4 4 12\nSelective dynamics\ndirect\n0.412562 0.914237 0.705445 T T T H\n0.625740 0.961838 0.708278 T T T H\n0.393961 0.038280 0.887332 T T T H\n0.588150 0.089599 0.887671 T T T H\n0.540040 0.894743 0.888850 T T T H\n0.917226 0.411065 0.702233 T T T H\n0.127802 0.468842 0.708145 T T T H\n0.887150 0.523552 0.884238 T T T H\n0.079849 0.586599 0.890897 T T T H\n0.037012 0.389020 0.885076 T T T H\n0.877534 0.489368 0.202956 T T T H\n0.072518 0.391487 0.207196 T T T H\n0.926469 0.593688 0.387023 T T T H\n0.111899 0.510267 0.389821 T T T H\n0.948463 0.393468 0.384194 T T T H\n0.418119 0.911013 0.202970 T T T H\n0.627226 0.974109 0.208262 T T T H\n0.388027 0.019988 0.386127 T T T H\n0.579688 0.087026 0.391750 T T T H\n0.540542 0.888774 0.385064 T T T H\n0.059902 0.609528 0.208071 T T T H\n0.972603 0.622353 0.707236 T T T H\n0.478197 0.122483 0.706585 T T T H\n0.468092 0.123603 0.209244 T T T H\n0.996161 0.997901 0.024171 T T T Pb\n0.498038 0.499171 0.524400 T T T Pb\n0.004465 0.998581 0.524385 T T T Pb\n0.496803 0.497634 0.024054 T T T Pb\n0.504000 0.002391 0.235164 T T T C\n0.004985 0.500800 0.734126 T T T C\n0.002142 0.497493 0.234363 T T T C\n0.505056 0.000067 0.735103 T T T C\n0.502453 0.999371 0.355888 T T T N\n0.001645 0.499899 0.855046 T T T N\n0.997235 0.499275 0.355221 T T T N\n0.505486 0.004636 0.856183 T T T N\n0.001645 0.001162 0.238743 T T T Cl\n0.501635 0.498769 0.738793 T T T Cl\n0.999335 0.999762 0.738693 T T T Cl\n0.501063 0.501027 0.238604 T T T Cl\n0.229115 0.732652 0.999120 T T T Cl\n0.737035 0.235143 0.494969 T T T Cl\n0.256770 0.225607 0.996399 T T T Cl\n0.767470 0.735218 0.494368 T T T Cl\n0.760867 0.264225 0.994747 T T T Cl\n0.268577 0.766579 0.499442 T T T Cl\n0.723953 0.758373 0.996655 T T T Cl\n0.234627 0.268113 0.498862 T T T Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 2.753353599090465,
"density_atomic": 0.05756920013378279,
"volume": 833.7791716482893,
"volume_molar": 10.460699030046246,
"formula_full": "H24 Pb4 C4 N4 Cl12",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy": -226.37993844,
"energy_per_atom": -4.7162487175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.56793844000003,
"band_gap": 2.7201,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.641000Z",
"spacegroup": 1
}
]
}