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"id": "mp-728548",
"created_at": "2022-09-04T14:46:15.670562Z",
"structure_string": "Be12 Zn8 N8 F48\n1.0\n10.013845 0.000000 0.000000\n0.000000 10.013845 0.000000\n0.000000 0.000000 10.013845\nBe Zn N F\n12 8 8 48\ndirect\n0.233221 0.376694 0.961305 Be\n0.038695 0.733221 0.123306 Be\n0.876694 0.538695 0.766779 Be\n0.733221 0.123306 0.038695 Be\n0.538695 0.766779 0.876694 Be\n0.376694 0.961305 0.233221 Be\n0.766779 0.876694 0.538695 Be\n0.961305 0.233221 0.376694 Be\n0.123306 0.038695 0.733221 Be\n0.266779 0.623306 0.461305 Be\n0.461305 0.266779 0.623306 Be\n0.623306 0.461305 0.266779 Be\n0.915199 0.415199 0.084801 Zn\n0.415199 0.084801 0.915199 Zn\n0.084801 0.915199 0.415199 Zn\n0.584801 0.584801 0.584801 Zn\n0.650074 0.150074 0.349926 Zn\n0.150074 0.349926 0.650074 Zn\n0.349926 0.650074 0.150074 Zn\n0.849926 0.849926 0.849926 Zn\n0.424418 0.924418 0.575582 N\n0.924418 0.575582 0.424418 N\n0.575582 0.424418 0.924418 N\n0.075582 0.075582 0.075582 N\n0.213232 0.713232 0.786768 N\n0.713232 0.786768 0.213232 N\n0.786768 0.213232 0.713232 N\n0.286768 0.286768 0.286768 N\n0.083863 0.352545 0.997206 F\n0.002794 0.583863 0.147455 F\n0.852545 0.502794 0.916137 F\n0.583863 0.147455 0.002794 F\n0.502794 0.916137 0.852545 F\n0.352545 0.997206 0.083863 F\n0.916137 0.852545 0.502794 F\n0.997206 0.083863 0.352545 F\n0.147455 0.002794 0.583863 F\n0.416137 0.647455 0.497206 F\n0.497206 0.416137 0.647455 F\n0.647455 0.497206 0.416137 F\n0.311409 0.243221 0.984765 F\n0.015235 0.811409 0.256779 F\n0.743221 0.515235 0.688591 F\n0.811409 0.256779 0.015235 F\n0.515235 0.688591 0.743221 F\n0.243221 0.984765 0.311409 F\n0.688591 0.743221 0.515235 F\n0.984765 0.311409 0.243221 F\n0.256779 0.015235 0.811409 F\n0.188591 0.756779 0.484765 F\n0.484765 0.188591 0.756779 F\n0.756779 0.484765 0.188591 F\n0.243407 0.421500 0.811331 F\n0.188669 0.743407 0.078500 F\n0.921500 0.688669 0.756593 F\n0.743407 0.078500 0.188669 F\n0.688669 0.756593 0.921500 F\n0.421500 0.811331 0.243407 F\n0.756593 0.921500 0.688669 F\n0.811331 0.243407 0.421500 F\n0.078500 0.188669 0.743407 F\n0.256593 0.578500 0.311331 F\n0.311331 0.256593 0.578500 F\n0.578500 0.311331 0.256593 F\n0.302259 0.482956 0.049257 F\n0.950743 0.802259 0.017044 F\n0.982956 0.450743 0.697741 F\n0.802259 0.017044 0.950743 F\n0.450743 0.697741 0.982956 F\n0.482956 0.049257 0.302259 F\n0.697741 0.982956 0.450743 F\n0.049257 0.302259 0.482956 F\n0.017044 0.950743 0.802259 F\n0.197741 0.517044 0.549257 F\n0.549257 0.197741 0.517044 F\n0.517044 0.549257 0.197741 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Be",
"Zn",
"N",
"F"
],
"chemical_system": "Be-F-N-Zn",
"density": 2.737462497063182,
"density_atomic": 0.07568520606639692,
"volume": 1004.1592531746153,
"volume_molar": 7.9568268000973825,
"formula_full": "Be12 Zn8 N8 F48",
"formula_reduced": "Be3Zn2(NF6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -360.68105582,
"energy_per_atom": -4.745803366052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.50505582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0167641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.569000Z",
"spacegroup": 198
}
]
}