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{
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{
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{
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"id": "mp-542001",
"created_at": "2022-09-04T14:47:26.426796Z",
"structure_string": "Ce6 F24\n1.0\n5.389456 6.405160 0.000000\n-5.389456 6.405160 0.000000\n0.000000 4.941477 6.772008\nCe F\n6 24\ndirect\n0.368534 0.223945 0.329316 Ce\n0.776055 0.631466 0.170684 Ce\n0.631466 0.776055 0.670684 Ce\n0.223945 0.368534 0.829316 Ce\n0.212081 0.787919 0.250000 Ce\n0.787919 0.212081 0.750000 Ce\n0.603729 0.396271 0.250000 F\n0.396271 0.603729 0.750000 F\n0.496998 0.738730 0.217730 F\n0.261270 0.503002 0.282270 F\n0.503002 0.261270 0.782270 F\n0.738730 0.496998 0.717730 F\n0.276513 0.970938 0.347579 F\n0.029062 0.723487 0.152421 F\n0.723487 0.029062 0.652421 F\n0.970938 0.276513 0.847579 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.173369 0.065530 0.044643 F\n0.934470 0.826631 0.455357 F\n0.826631 0.934470 0.955357 F\n0.065530 0.173369 0.544643 F\n0.595793 0.185325 0.072991 F\n0.814675 0.404207 0.427009 F\n0.404207 0.814675 0.927009 F\n0.185325 0.595793 0.572991 F\n0.259831 0.317806 0.104762 F\n0.682194 0.740169 0.395238 F\n0.740169 0.682194 0.895238 F\n0.317806 0.259831 0.604762 F\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Ce",
"F"
],
"chemical_system": "Ce-F",
"density": 4.605237807660801,
"density_atomic": 0.06416510112915999,
"volume": 467.5438746618982,
"volume_molar": 9.385383415632496,
"formula_full": "Ce6 F24",
"formula_reduced": "CeF4",
"formula_anonymous": "AB4",
"energy": -203.2838521,
"energy_per_atom": -6.776128403333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.1958521,
"band_gap": 2.1473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.965000Z",
"spacegroup": 15
}
]
}