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{
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{
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"id": "mp-608653",
"created_at": "2022-09-04T14:39:58.211249Z",
"structure_string": "As16 Pb16 S40\n1.0\n26.235109 0.000000 0.000000\n0.000000 8.217523 0.000000\n0.000000 0.006968 8.479629\nAs Pb S\n16 16 40\ndirect\n0.451974 0.558858 0.442146 As\n0.345799 0.279740 0.636224 As\n0.960322 0.438767 0.114105 As\n0.364850 0.892228 0.373478 As\n0.460322 0.561233 0.885895 As\n0.640655 0.056767 0.825028 As\n0.951974 0.441142 0.557854 As\n0.864850 0.107772 0.626522 As\n0.354391 0.886747 0.960037 As\n0.845799 0.720260 0.363776 As\n0.854391 0.113253 0.039963 As\n0.634639 0.059538 0.369559 As\n0.140655 0.943233 0.174972 As\n0.230951 0.631506 0.112053 As\n0.134639 0.940462 0.630441 As\n0.730951 0.368494 0.887947 As\n0.594266 0.468661 0.622073 Pb\n0.229161 0.215008 0.399765 Pb\n0.996271 0.035635 0.360254 Pb\n0.729161 0.784992 0.600235 Pb\n0.094266 0.531339 0.377927 Pb\n0.724959 0.802760 0.126207 Pb\n0.497727 0.960634 0.134750 Pb\n0.598773 0.461845 0.129120 Pb\n0.255942 0.645657 0.650053 Pb\n0.755942 0.354343 0.349947 Pb\n0.997727 0.039366 0.865250 Pb\n0.375841 0.307189 0.139102 Pb\n0.496271 0.964365 0.639746 Pb\n0.224959 0.197240 0.873793 Pb\n0.098773 0.538155 0.870880 Pb\n0.875841 0.692811 0.860898 Pb\n0.982947 0.593352 0.341704 S\n0.486491 0.395535 0.077427 S\n0.802524 0.961643 0.882074 S\n0.611067 0.909180 0.600467 S\n0.109041 0.104017 0.821747 S\n0.295554 0.052417 0.634274 S\n0.609041 0.895983 0.178253 S\n0.527859 0.737657 0.882162 S\n0.900536 0.259366 0.838142 S\n0.812259 0.573264 0.578621 S\n0.919716 0.895311 0.621487 S\n0.182479 0.412960 0.624971 S\n0.915054 0.927759 0.099131 S\n0.692523 0.229086 0.675048 S\n0.415054 0.072241 0.900869 S\n0.021112 0.284468 0.602978 S\n0.182418 0.401686 0.126457 S\n0.403573 0.741630 0.586451 S\n0.568286 0.241319 0.374565 S\n0.302524 0.038357 0.117926 S\n0.808237 0.572244 0.153874 S\n0.682479 0.587040 0.375029 S\n0.400536 0.740634 0.161858 S\n0.191869 0.761838 0.910066 S\n0.312259 0.426736 0.421379 S\n0.111067 0.090820 0.399533 S\n0.072934 0.781409 0.136925 S\n0.572934 0.218591 0.863075 S\n0.795554 0.947583 0.365726 S\n0.419716 0.104689 0.378513 S\n0.682418 0.598314 0.873543 S\n0.192523 0.770914 0.324952 S\n0.482947 0.406648 0.658296 S\n0.308237 0.427756 0.846126 S\n0.068286 0.758681 0.625435 S\n0.027859 0.262343 0.117838 S\n0.521112 0.715532 0.397022 S\n0.903573 0.258370 0.413549 S\n0.691869 0.238162 0.089934 S\n0.986491 0.604465 0.922573 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"As",
"Pb",
"S"
],
"chemical_system": "As-Pb-S",
"density": 5.265234296073543,
"density_atomic": 0.03938509013873752,
"volume": 1828.10296349135,
"volume_molar": 15.290407458219514,
"formula_full": "As16 Pb16 S40",
"formula_reduced": "As2Pb2S5",
"formula_anonymous": "A2B2C5",
"energy": -341.35241033,
"energy_per_atom": -4.741005699027777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.23241033,
"band_gap": 1.5671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.829000Z",
"spacegroup": 4
}
]
}