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{
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{
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"structure_string": "Ag16 Hg8 Se16 O48\n1.0\n7.057096 0.000000 0.000000\n0.000000 11.410400 0.000000\n0.000000 0.000000 17.260068\nAg Hg Se O\n16 8 16 48\ndirect\n0.884250 0.905672 0.242423 Ag\n0.352142 0.119408 0.955560 Ag\n0.615750 0.094328 0.742423 Ag\n0.852142 0.119408 0.544440 Ag\n0.384250 0.594328 0.757577 Ag\n0.852142 0.380592 0.044440 Ag\n0.884250 0.594328 0.742423 Ag\n0.147858 0.619408 0.955560 Ag\n0.115750 0.405672 0.257577 Ag\n0.384250 0.905672 0.257577 Ag\n0.115750 0.094328 0.757577 Ag\n0.615750 0.405672 0.242423 Ag\n0.147858 0.880592 0.455560 Ag\n0.352142 0.380592 0.455560 Ag\n0.647858 0.619408 0.544440 Ag\n0.647858 0.880592 0.044440 Ag\n0.124644 0.161345 0.149244 Hg\n0.875356 0.838655 0.850756 Hg\n0.875356 0.661345 0.350756 Hg\n0.124644 0.338655 0.649244 Hg\n0.624644 0.161345 0.350756 Hg\n0.624644 0.338655 0.850756 Hg\n0.375356 0.661345 0.149244 Hg\n0.375356 0.838655 0.649244 Hg\n0.163323 0.367783 0.854993 Se\n0.834709 0.381829 0.431397 Se\n0.663323 0.367783 0.645007 Se\n0.663323 0.132217 0.145007 Se\n0.165291 0.618171 0.568603 Se\n0.336677 0.632217 0.354993 Se\n0.336677 0.867783 0.854993 Se\n0.334709 0.381829 0.068603 Se\n0.834709 0.118171 0.931397 Se\n0.665291 0.618171 0.931397 Se\n0.836677 0.632217 0.145007 Se\n0.334709 0.118171 0.568603 Se\n0.836677 0.867783 0.645007 Se\n0.665291 0.881829 0.431397 Se\n0.163323 0.132217 0.354993 Se\n0.165291 0.881829 0.068603 Se\n0.834242 0.780669 0.465190 O\n0.171626 0.538870 0.395909 O\n0.141428 0.062897 0.263523 O\n0.308585 0.248016 0.836521 O\n0.141428 0.437103 0.763523 O\n0.358572 0.937103 0.763523 O\n0.303601 0.006339 0.080050 O\n0.665758 0.219331 0.965190 O\n0.334242 0.719331 0.534810 O\n0.150419 0.672144 0.663400 O\n0.303601 0.493661 0.580050 O\n0.308585 0.251984 0.336521 O\n0.849581 0.172144 0.836600 O\n0.849581 0.327856 0.336600 O\n0.349581 0.327856 0.163400 O\n0.858572 0.562897 0.236477 O\n0.691415 0.751984 0.163479 O\n0.165758 0.219331 0.534810 O\n0.650419 0.672144 0.836600 O\n0.196399 0.993661 0.580050 O\n0.150419 0.827856 0.163400 O\n0.803601 0.493661 0.919950 O\n0.665758 0.280669 0.465190 O\n0.165758 0.280669 0.034810 O\n0.858572 0.937103 0.736477 O\n0.191415 0.751984 0.336521 O\n0.808585 0.248016 0.663479 O\n0.358572 0.562897 0.263523 O\n0.671626 0.961130 0.604091 O\n0.696399 0.506339 0.419950 O\n0.171626 0.961130 0.895909 O\n0.191415 0.748016 0.836521 O\n0.808585 0.251984 0.163479 O\n0.828374 0.461130 0.604091 O\n0.334242 0.780669 0.034810 O\n0.828374 0.038870 0.104091 O\n0.691415 0.748016 0.663479 O\n0.328374 0.038870 0.395909 O\n0.834242 0.719331 0.965190 O\n0.803601 0.006339 0.419950 O\n0.696399 0.993661 0.919950 O\n0.641428 0.437103 0.736477 O\n0.641428 0.062897 0.236477 O\n0.349581 0.172144 0.663400 O\n0.196399 0.506339 0.080050 O\n0.650419 0.827856 0.336600 O\n0.328374 0.461130 0.895909 O\n0.671626 0.538870 0.104091 O\n",
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"structure_string": "Ag16 Bi8 O20\n1.0\n5.980937 0.000000 0.000000\n0.000000 8.770160 0.000000\n0.000000 0.000000 14.604889\nAg Bi O\n16 8 20\ndirect\n0.990628 0.639577 0.081548 Ag\n0.490628 0.860423 0.418452 Ag\n0.009372 0.639577 0.418452 Ag\n0.509372 0.860423 0.081548 Ag\n0.990628 0.360423 0.581548 Ag\n0.009372 0.360423 0.918452 Ag\n0.500000 0.932842 0.750000 Ag\n0.000000 0.567158 0.750000 Ag\n0.500000 0.067158 0.250000 Ag\n0.000000 0.432842 0.250000 Ag\n0.250000 0.750000 0.247728 Ag\n0.750000 0.750000 0.252272 Ag\n0.750000 0.250000 0.752272 Ag\n0.250000 0.250000 0.747728 Ag\n0.509372 0.139577 0.581548 Ag\n0.490628 0.139577 0.918452 Ag\n0.509928 0.583781 0.611228 Bi\n0.009928 0.916219 0.888772 Bi\n0.490072 0.583781 0.888772 Bi\n0.990072 0.916219 0.611228 Bi\n0.490072 0.416219 0.388772 Bi\n0.990072 0.083781 0.111228 Bi\n0.509928 0.416219 0.111228 Bi\n0.009928 0.083781 0.388772 Bi\n0.630461 0.912966 0.615701 O\n0.130461 0.587034 0.884299 O\n0.369539 0.912966 0.884299 O\n0.869539 0.587034 0.615701 O\n0.369539 0.087034 0.384299 O\n0.869539 0.412966 0.115701 O\n0.630461 0.087034 0.115701 O\n0.130461 0.412966 0.384299 O\n0.456314 0.630130 0.042739 O\n0.956314 0.869870 0.457261 O\n0.456314 0.369870 0.542739 O\n0.956314 0.130130 0.957261 O\n0.543686 0.369870 0.957261 O\n0.043686 0.130130 0.542739 O\n0.500000 0.563420 0.250000 O\n0.000000 0.936580 0.250000 O\n0.500000 0.436580 0.750000 O\n0.043686 0.869870 0.042739 O\n0.000000 0.063420 0.750000 O\n0.543686 0.630130 0.457261 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 8.05844137242436,
"density_atomic": 0.057435138346520385,
"volume": 766.0815533260688,
"volume_molar": 10.485115790384164,
"formula_full": "Ag16 Bi8 O20",
"formula_reduced": "Ag4Bi2O5",
"formula_anonymous": "A2B4C5",
"energy": -215.32952867,
"energy_per_atom": -4.893852924318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.58952867,
"band_gap": 1.5515999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.980000Z",
"spacegroup": 52
}
]
}