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"created_at": "2022-09-04T14:46:34.096437Z",
"structure_string": "Al2 As6 S10 Cl8\n1.0\n10.193346 0.000000 0.000000\n0.000000 6.627910 0.000000\n0.000000 2.941126 11.586246\nAl As S Cl\n2 6 10 8\ndirect\n0.750000 0.480860 0.719876 Al\n0.250000 0.519140 0.280124 Al\n0.082250 0.051790 0.669608 As\n0.582250 0.948210 0.330392 As\n0.917750 0.948210 0.330392 As\n0.750000 0.972994 0.051930 As\n0.250000 0.027006 0.948070 As\n0.417750 0.051790 0.669608 As\n0.429139 0.926852 0.862389 S\n0.750000 0.683873 0.325307 S\n0.750000 0.632622 0.167507 S\n0.570861 0.073148 0.137611 S\n0.250000 0.316127 0.674693 S\n0.250000 0.882529 0.604886 S\n0.250000 0.367378 0.832493 S\n0.750000 0.117471 0.395114 S\n0.070861 0.926852 0.862389 S\n0.929139 0.073148 0.137611 S\n0.250000 0.482970 0.106088 Cl\n0.750000 0.154658 0.721863 Cl\n0.750000 0.517030 0.893912 Cl\n0.250000 0.845342 0.278137 Cl\n0.924546 0.620505 0.627958 Cl\n0.575454 0.620505 0.627958 Cl\n0.075454 0.379495 0.372042 Cl\n0.424546 0.379495 0.372042 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Al",
"As",
"S",
"Cl"
],
"chemical_system": "Al-As-Cl-S",
"density": 2.3499643865811235,
"density_atomic": 0.03321522771371171,
"volume": 782.773498471812,
"volume_molar": 18.130662273057293,
"formula_full": "Al2 As6 S10 Cl8",
"formula_reduced": "AlAs3S5Cl4",
"formula_anonymous": "AB3C4D5",
"energy": -117.76819881,
"energy_per_atom": -4.529546108076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.82619880999998,
"band_gap": 2.2534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.418000Z",
"spacegroup": 11
},
{
"id": "mp-2647",
"created_at": "2022-09-04T14:48:20.352199Z",
"structure_string": "Al2 Au1\n1.0\n0.000000 3.031678 3.031678\n3.031678 0.000000 3.031678\n3.031678 3.031678 0.000000\nAl Au\n2 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Au"
],
"chemical_system": "Al-Au",
"density": 7.476904945279304,
"density_atomic": 0.05383218929334994,
"volume": 55.72873849978455,
"volume_molar": 11.18687692076446,
"formula_full": "Al2 Au1",
"formula_reduced": "Al2Au",
"formula_anonymous": "AB2",
"energy": -12.03419975,
"energy_per_atom": -4.011399916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.03419975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.191000Z",
"spacegroup": 225
}
]
}