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{
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{
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{
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"structure_string": "Al13 Cr4 Si4\n1.0\n0.000000 5.455408 5.455408\n5.455408 0.000000 5.455408\n5.455408 5.455408 0.000000\nAl Cr Si\n13 4 4\ndirect\n0.250000 0.250000 0.250000 Al\n0.559281 0.559281 0.940719 Al\n0.940719 0.559281 0.559281 Al\n0.559281 0.940719 0.940719 Al\n0.940719 0.940719 0.559281 Al\n0.940719 0.559281 0.940719 Al\n0.559281 0.940719 0.559281 Al\n0.309085 0.309085 0.690915 Al\n0.690915 0.309085 0.309085 Al\n0.309085 0.690915 0.690915 Al\n0.690915 0.690915 0.309085 Al\n0.690915 0.309085 0.690915 Al\n0.309085 0.690915 0.309085 Al\n0.907752 0.276743 0.907752 Cr\n0.907752 0.907752 0.276743 Cr\n0.276743 0.907752 0.907752 Cr\n0.907752 0.907752 0.907752 Cr\n0.122555 0.632335 0.122555 Si\n0.122555 0.122555 0.632335 Si\n0.632335 0.122555 0.122555 Si\n0.122555 0.122555 0.122555 Si\n",
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{
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{
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"energy_uncorrected": -219.21802055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.857000Z",
"spacegroup": 215
},
{
"id": "mp-1648",
"created_at": "2022-09-04T14:39:22.150775Z",
"structure_string": "Al12 Re1\n1.0\n-3.768362 3.768362 3.768362\n3.768362 -3.768362 3.768362\n3.768362 3.768362 -3.768362\nAl Re\n12 1\ndirect\n0.691745 0.879718 0.187973 Al\n0.812027 0.308255 0.120282 Al\n0.503771 0.812027 0.691745 Al\n0.812027 0.691745 0.503771 Al\n0.496229 0.187973 0.308255 Al\n0.187973 0.691745 0.879718 Al\n0.879718 0.187973 0.691745 Al\n0.120282 0.812027 0.308255 Al\n0.187973 0.308255 0.496229 Al\n0.691745 0.503771 0.812027 Al\n0.308255 0.496229 0.187973 Al\n0.308255 0.120282 0.812027 Al\n0.000000 0.000000 0.000000 Re\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Re"
],
"chemical_system": "Al-Re",
"density": 3.956298541354384,
"density_atomic": 0.06073310900346467,
"volume": 214.0512846009313,
"volume_molar": 9.915745890197144,
"formula_full": "Al12 Re1",
"formula_reduced": "Al12Re",
"formula_anonymous": "AB12",
"energy": -59.255638,
"energy_per_atom": -4.558126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.255638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.746000Z",
"spacegroup": 204
}
]
}