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{
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{
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"id": "mp-1223386",
"created_at": "2022-09-04T14:40:25.294498Z",
"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n0.000000 4.580644 4.639744\n4.458942 0.000000 4.639744\n4.458942 4.580644 0.000000\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503919 0.503919 0.496081 K\n0.759966 0.759966 0.740034 Rb\n0.259966 0.259966 0.240034 Rb\n0.019067 0.019067 0.980933 Mo\n0.180501 0.778256 0.819499 O\n0.211287 0.211287 0.788713 O\n0.778256 0.180501 0.221744 O\n0.225779 0.783168 0.216832 F\n0.778092 0.778092 0.221908 F\n0.783168 0.225779 0.774221 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Rb",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O-Rb",
"density": 3.6005926992723993,
"density_atomic": 0.052761559266221544,
"volume": 189.53192701418314,
"volume_molar": 11.413879429934573,
"formula_full": "K1 Rb2 Mo1 O3 F3",
"formula_reduced": "KRb2Mo(OF)3",
"formula_anonymous": "ABC2D3E3",
"energy": -59.70876123,
"energy_per_atom": -5.970876123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.05976123,
"band_gap": 2.7955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.622000Z",
"spacegroup": 42
}
]
}