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"id": "mp-1191037",
"created_at": "2022-09-04T14:47:09.455734Z",
"structure_string": "Ag2 As2 Se6 F12\n1.0\n8.006084 4.743738 0.000000\n-8.006084 4.743738 0.000000\n0.000000 0.248606 5.436547\nAg As Se F\n2 2 6 12\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.825824 0.174176 0.000000 As\n0.174176 0.825824 0.000000 As\n0.277687 0.277687 0.614677 Se\n0.722313 0.722313 0.385323 Se\n0.278898 0.506470 0.398432 Se\n0.506470 0.278898 0.398432 Se\n0.721102 0.493530 0.601568 Se\n0.493530 0.721102 0.601568 Se\n0.017938 0.205377 0.116264 F\n0.205377 0.017938 0.116264 F\n0.982062 0.794623 0.883736 F\n0.794623 0.982062 0.883736 F\n0.930900 0.271947 0.718839 F\n0.271947 0.930900 0.718839 F\n0.069100 0.728053 0.281161 F\n0.728053 0.069100 0.281161 F\n0.638841 0.142890 0.881907 F\n0.142890 0.638841 0.881907 F\n0.361159 0.857110 0.118093 F\n0.857110 0.361159 0.118093 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"As",
"Se",
"F"
],
"chemical_system": "Ag-As-F-Se",
"density": 4.291903451511375,
"density_atomic": 0.053275643136957374,
"volume": 412.94668078325975,
"volume_molar": 11.303741082052625,
"formula_full": "Ag2 As2 Se6 F12",
"formula_reduced": "AgAs(SeF2)3",
"formula_anonymous": "ABC3D6",
"energy": -95.04568913,
"energy_per_atom": -4.3202585968181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.50168913,
"band_gap": 1.6736,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.862000Z",
"spacegroup": 12
}
]
}