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{
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{
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{
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{
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"id": "mp-569831",
"created_at": "2022-09-04T14:42:53.757371Z",
"structure_string": "Zr3 Al4 C6\n1.0\n16.463597 -1.678496 0.000000\n16.463597 1.678496 0.000000\n16.292471 0.000000 2.902200\nZr Al C\n3 4 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.111730 0.111730 0.111730 Zr\n0.888270 0.888270 0.888270 Zr\n0.647559 0.647559 0.647559 Al\n0.731490 0.731490 0.731490 Al\n0.268510 0.268510 0.268510 Al\n0.352441 0.352441 0.352441 Al\n0.691865 0.691865 0.691865 C\n0.583718 0.583718 0.583718 C\n0.308135 0.308135 0.308135 C\n0.194514 0.194514 0.194514 C\n0.416282 0.416282 0.416282 C\n0.805486 0.805486 0.805486 C\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zr",
"Al",
"C"
],
"chemical_system": "Al-C-Zr",
"density": 4.696555609501404,
"density_atomic": 0.08104775349763274,
"volume": 160.39926387817408,
"volume_molar": 7.430361114421136,
"formula_full": "Zr3 Al4 C6",
"formula_reduced": "Zr3(Al2C3)2",
"formula_anonymous": "A3B4C6",
"energy": -101.44602783,
"energy_per_atom": -7.8035406023076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.44602783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0207298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.747000Z",
"spacegroup": 166
}
]
}