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{
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{
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{
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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-695452",
"created_at": "2022-09-04T14:48:27.378370Z",
"structure_string": "K2 Al11 Si13 Ag9 O48\n1.0\n12.175492 0.000000 0.000000\n0.015211 12.339479 0.000000\n0.001097 0.108196 12.924286\nK Al Si Ag O\n2 11 13 9 48\ndirect\n0.989910 0.997378 0.495956 K\n0.399060 0.133830 0.456940 K\n0.999943 0.370409 0.816761 Al\n0.367580 0.002505 0.828122 Al\n0.799363 0.999499 0.633011 Al\n0.993391 0.795977 0.380419 Al\n0.200904 0.991807 0.377969 Al\n0.994217 0.193372 0.375041 Al\n0.784235 0.994953 0.380121 Al\n0.991627 0.630134 0.167491 Al\n0.992285 0.365806 0.164836 Al\n0.363581 0.997282 0.173924 Al\n0.636397 0.996920 0.160957 Al\n0.002225 0.630462 0.820118 Si\n0.616708 0.004639 0.825470 Si\n0.995026 0.807591 0.632908 Si\n0.184264 0.997752 0.633544 Si\n0.997264 0.189793 0.628564 Si\n0.182424 0.629089 0.996990 Si\n0.183633 0.368175 0.996657 Si\n0.365563 0.810701 0.008810 Si\n0.362912 0.186551 0.008099 Si\n0.625236 0.812619 0.998675 Si\n0.624096 0.187396 0.002286 Si\n0.809126 0.629412 0.988276 Si\n0.805367 0.369732 0.987118 Si\n0.210971 0.803758 0.800625 Ag\n0.186281 0.186722 0.811115 Ag\n0.788542 0.806905 0.798154 Ag\n0.802529 0.190397 0.799651 Ag\n0.163818 0.819965 0.200067 Ag\n0.152491 0.163579 0.190725 Ag\n0.817798 0.814982 0.205412 Ag\n0.821289 0.178926 0.201353 Ag\n0.982899 0.994392 0.227488 Ag\n0.496995 0.778305 0.017632 O\n0.301985 0.304983 0.997951 O\n0.494554 0.213747 0.020934 O\n0.777922 0.501118 0.981040 O\n0.687913 0.302944 0.981130 O\n0.117234 0.659883 0.884766 O\n0.344010 0.883870 0.903670 O\n0.121426 0.340013 0.887268 O\n0.633612 0.890822 0.893320 O\n0.340441 0.121466 0.899258 O\n0.889975 0.664021 0.886642 O\n0.636684 0.114409 0.895091 O\n0.876128 0.336690 0.883038 O\n0.999168 0.507183 0.787442 O\n0.497390 0.006685 0.773852 O\n0.006302 0.289202 0.707612 O\n0.713885 0.005483 0.740495 O\n0.006200 0.709721 0.718426 O\n0.274201 0.997605 0.724508 O\n0.105333 0.887993 0.654578 O\n0.105482 0.106101 0.655725 O\n0.885498 0.880610 0.659368 O\n0.887835 0.114633 0.652850 O\n0.995715 0.765501 0.516234 O\n0.233607 0.000596 0.516543 O\n0.748420 0.996847 0.510451 O\n0.001056 0.224602 0.508608 O\n0.114381 0.879623 0.359976 O\n0.115016 0.108769 0.356395 O\n0.877625 0.882892 0.359762 O\n0.879739 0.105452 0.357223 O\n0.989852 0.281672 0.272403 O\n0.686887 0.996047 0.284586 O\n0.992127 0.707192 0.278760 O\n0.318560 0.003998 0.303612 O\n0.498730 0.997862 0.143280 O\n0.997744 0.497560 0.192374 O\n0.106709 0.673533 0.089616 O\n0.111083 0.324386 0.092525 O\n0.317619 0.873036 0.110782 O\n0.312290 0.117689 0.106130 O\n0.683011 0.875947 0.093361 O\n0.683188 0.118964 0.094711 O\n0.869399 0.664628 0.093483 O\n0.871000 0.334392 0.090219 O\n0.207430 0.499585 0.999650 O\n0.298516 0.695417 0.992305 O\n0.697167 0.702910 0.968965 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 2.119905270009877,
"density_atomic": 0.04274528229819222,
"volume": 1941.73474913535,
"volume_molar": 14.088433708284779,
"formula_full": "K2 Al11 Si13 Ag9 O48",
"formula_reduced": "K2Al11Si13(Ag3O16)3",
"formula_anonymous": "A2B9C11D13E48",
"energy": -602.35908847,
"energy_per_atom": -7.257338415301204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.38308847,
"band_gap": 1.2822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.091000Z",
"spacegroup": 1
}
]
}