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"structure_string": "Ba1 Au2 S4 O16\n1.0\n4.619047 4.887868 0.000000\n-4.619047 4.887868 0.000000\n0.000000 3.385767 8.657759\nBa Au S O\n1 2 4 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.086876 0.587550 0.723078 S\n0.587550 0.086876 0.723078 S\n0.913124 0.412450 0.276922 S\n0.412450 0.913124 0.276922 S\n0.322372 0.626514 0.665585 O\n0.626514 0.322372 0.665585 O\n0.677628 0.373486 0.334415 O\n0.373486 0.677628 0.334415 O\n0.020899 0.690722 0.846197 O\n0.690722 0.020899 0.846197 O\n0.979101 0.309278 0.153803 O\n0.309278 0.979101 0.153803 O\n0.990923 0.687423 0.587166 O\n0.687423 0.990923 0.587166 O\n0.009077 0.312577 0.412834 O\n0.312577 0.009077 0.412834 O\n0.036720 0.369995 0.761452 O\n0.369995 0.036720 0.761452 O\n0.963280 0.630005 0.238548 O\n0.630005 0.963280 0.238548 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"Au",
"S",
"O"
],
"chemical_system": "Au-Ba-O-S",
"density": 3.8887059680025864,
"density_atomic": 0.05883293269073215,
"volume": 390.9375063946651,
"volume_molar": 10.23600300813945,
"formula_full": "Ba1 Au2 S4 O16",
"formula_reduced": "BaAu2(SO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -144.3306427,
"energy_per_atom": -6.275245334782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.3386427,
"band_gap": 1.7853,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.357000Z",
"spacegroup": 12
},
{
"id": "mp-30363",
"created_at": "2022-09-04T14:46:17.876907Z",
"structure_string": "Ba1 Au2\n1.0\n2.453150 -4.248980 0.000000\n2.453150 4.248980 0.000000\n0.000000 0.000000 4.244675\nBa Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.500000 Au\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Au-Ba",
"density": 9.969493577348315,
"density_atomic": 0.033902991785987484,
"volume": 88.48776588619346,
"volume_molar": 17.762859390152773,
"formula_full": "Ba1 Au2",
"formula_reduced": "BaAu2",
"formula_anonymous": "AB2",
"energy": -10.68807337,
"energy_per_atom": -3.5626911233333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.68807337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.617000Z",
"spacegroup": 191
}
]
}