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"volume_molar": 16.441022673659138,
"formula_full": "Cs2 Nb8 Ag2 P4 S40",
"formula_reduced": "CsNb4Ag(PS10)2",
"formula_anonymous": "ABC2D4E20",
"energy": -331.79679294,
"energy_per_atom": -5.924942731071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.67679294,
"band_gap": 1.5918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.896000Z",
"spacegroup": 4
},
{
"id": "mp-623028",
"created_at": "2022-09-04T14:47:59.292764Z",
"structure_string": "Cs4 Nb2 Ag2 S8\n1.0\n0.000000 7.256399 12.590333\n2.998090 0.000000 12.590333\n2.998090 7.256399 0.000000\nCs Nb Ag S\n4 2 2 8\ndirect\n0.821436 0.821436 0.178564 Cs\n0.178564 0.178564 0.821436 Cs\n0.428564 0.428564 0.071436 Cs\n0.071436 0.071436 0.428564 Cs\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.743528 0.363190 0.067474 S\n0.424191 0.182526 0.886810 S\n0.886810 0.506472 0.424191 S\n0.182526 0.424191 0.506472 S\n0.067474 0.825809 0.743528 S\n0.363190 0.743528 0.825809 S\n0.506472 0.886810 0.182526 S\n0.825809 0.067474 0.363190 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"Ag",
"S"
],
"chemical_system": "Ag-Cs-Nb-S",
"density": 3.606203484120718,
"density_atomic": 0.029206999921188394,
"volume": 547.8138817124009,
"volume_molar": 20.618826912212924,
"formula_full": "Cs4 Nb2 Ag2 S8",
"formula_reduced": "Cs2NbAgS4",
"formula_anonymous": "ABC2D4",
"energy": -83.26654045000001,
"energy_per_atom": -5.2041587781250005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -79.24254045,
"band_gap": 2.2195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 70
}
]
}