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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.68084833,
"band_gap": 2.4186000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.574000Z",
"spacegroup": 218
},
{
"id": "mp-1248874",
"created_at": "2022-09-04T14:45:43.261971Z",
"structure_string": "K2 Al11 Si13 Ag9 O48\n1.0\n12.960013 0.001352 0.056379\n0.001388 12.251263 0.001148\n0.061052 0.000847 12.258743\nK Al Si Ag O\n2 11 13 9 48\ndirect\n0.504569 0.990253 0.001166 K\n0.600295 0.499434 0.995751 K\n0.181339 0.996335 0.627486 Al\n0.175781 0.365185 0.996150 Al\n0.366544 0.800579 0.999173 Al\n0.617443 0.992841 0.206479 Al\n0.621331 0.195070 0.003285 Al\n0.623891 0.993138 0.800276 Al\n0.617989 0.788409 0.002978 Al\n0.832139 0.991339 0.364257 Al\n0.836460 0.991152 0.636199 Al\n0.829401 0.356660 0.001946 Al\n0.831493 0.631134 0.001481 Al\n0.176370 0.996737 0.368062 Si\n0.171694 0.621221 0.995357 Si\n0.365486 0.996192 0.190737 Si\n0.368624 0.184523 0.000495 Si\n0.370816 0.997342 0.808693 Si\n0.998859 0.178560 0.368444 Si\n0.001190 0.181040 0.630768 Si\n0.998137 0.362087 0.188208 Si\n0.998664 0.360254 0.812024 Si\n0.998321 0.623330 0.186525 Si\n0.998636 0.623848 0.812208 Si\n0.006116 0.808612 0.367083 Si\n0.008532 0.805220 0.630953 Si\n0.201766 0.204438 0.198406 Ag\n0.201204 0.192264 0.798317 Ag\n0.199308 0.793137 0.188890 Ag\n0.200643 0.805962 0.807493 Ag\n0.799284 0.161514 0.172311 Ag\n0.805502 0.158580 0.831652 Ag\n0.794555 0.821429 0.177276 Ag\n0.801211 0.824420 0.826460 Ag\n0.770181 0.989005 0.003596 Ag\n0.988325 0.493517 0.215414 O\n0.004792 0.300542 0.692234 O\n0.990578 0.492679 0.792028 O\n0.007176 0.783183 0.497767 O\n0.014209 0.686360 0.694825 O\n0.107910 0.108131 0.340838 O\n0.104877 0.340009 0.118128 O\n0.109932 0.116763 0.654364 O\n0.102114 0.642975 0.108278 O\n0.106377 0.332769 0.876936 O\n0.111590 0.883881 0.334437 O\n0.104280 0.650105 0.884471 O\n0.114706 0.873065 0.660230 O\n0.213441 0.992133 0.490416 O\n0.214854 0.499685 0.991958 O\n0.288986 0.007001 0.711337 O\n0.262010 0.711544 0.999829 O\n0.275690 0.004824 0.284957 O\n0.283504 0.279551 0.001819 O\n0.344321 0.106276 0.111245 O\n0.347318 0.106103 0.891666 O\n0.341704 0.887481 0.116765 O\n0.344948 0.888826 0.884430 O\n0.481883 0.998165 0.233781 O\n0.486607 0.225362 0.001854 O\n0.489023 0.748060 0.000766 O\n0.490403 0.999093 0.773417 O\n0.640871 0.108645 0.118725 O\n0.646606 0.108229 0.889179 O\n0.637543 0.877306 0.118155 O\n0.643499 0.878312 0.889741 O\n0.720082 0.988196 0.704926 O\n0.708346 0.685558 0.003616 O\n0.714526 0.988860 0.299946 O\n0.703735 0.305025 0.003936 O\n0.820207 0.494056 0.000646 O\n0.835693 0.995153 0.500025 O\n0.904171 0.110122 0.317426 O\n0.905728 0.110951 0.681084 O\n0.899164 0.315250 0.122095 O\n0.900923 0.313360 0.882766 O\n0.899911 0.672915 0.122598 O\n0.901655 0.673809 0.880906 O\n0.906170 0.872059 0.321846 O\n0.908500 0.871037 0.675863 O\n0.992601 0.202851 0.498626 O\n0.011128 0.295699 0.304341 O\n0.021403 0.693283 0.298785 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 2.114869304836768,
"density_atomic": 0.042643738254685315,
"volume": 1946.3584431620673,
"volume_molar": 14.121981342333045,
"formula_full": "K2 Al11 Si13 Ag9 O48",
"formula_reduced": "K2Al11Si13(Ag3O16)3",
"formula_anonymous": "A2B9C11D13E48",
"energy": -603.27880152,
"energy_per_atom": -7.268419295421687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.30280152,
"band_gap": 1.3746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.400000Z",
"spacegroup": 1
}
]
}