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"id": "mp-1209523",
"created_at": "2022-09-04T14:42:12.056424Z",
"structure_string": "Rb6 Sc4 Br18\n1.0\n3.839041 -6.649414 0.000000\n3.839041 6.649414 0.000000\n0.000000 0.000000 19.692850\nRb Sc Br\n6 4 18\ndirect\n0.333333 0.666667 0.070234 Rb\n0.666667 0.333333 0.929766 Rb\n0.666667 0.333333 0.570234 Rb\n0.333333 0.666667 0.429766 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.656662 Sc\n0.666667 0.333333 0.343338 Sc\n0.666667 0.333333 0.156662 Sc\n0.333333 0.666667 0.843338 Sc\n0.168325 0.336651 0.589705 Br\n0.831675 0.663349 0.410295 Br\n0.663349 0.831675 0.589705 Br\n0.831675 0.663349 0.089705 Br\n0.336651 0.168325 0.410295 Br\n0.168325 0.336651 0.910295 Br\n0.168325 0.831675 0.589705 Br\n0.336651 0.168325 0.089705 Br\n0.831675 0.168325 0.410295 Br\n0.663349 0.831675 0.910295 Br\n0.831675 0.168325 0.089705 Br\n0.168325 0.831675 0.910295 Br\n0.509332 0.018665 0.250000 Br\n0.490668 0.981335 0.750000 Br\n0.981335 0.490668 0.250000 Br\n0.018665 0.509332 0.750000 Br\n0.509332 0.490668 0.250000 Br\n0.490668 0.509332 0.750000 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"Br"
],
"chemical_system": "Br-Rb-Sc",
"density": 3.5193946819873743,
"density_atomic": 0.027849239432800894,
"volume": 1005.4134536622763,
"volume_molar": 21.62407621411416,
"formula_full": "Rb6 Sc4 Br18",
"formula_reduced": "Rb3Sc2Br9",
"formula_anonymous": "A2B3C9",
"energy": -120.29959666,
"energy_per_atom": -4.296414166428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.68759666,
"band_gap": 2.9296999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0294696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.971000Z",
"spacegroup": 194
}
]
}