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"structure_string": "Sr3 Sn3 Au8\n1.0\n2.387878 8.657245 0.000000\n-2.387878 8.657245 0.000000\n0.000000 5.511972 8.205737\nSr Sn Au\n3 3 8\ndirect\n0.698095 0.698095 0.274149 Sr\n0.301905 0.301905 0.725851 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sn\n0.329126 0.329126 0.317753 Sn\n0.670874 0.670874 0.682247 Sn\n0.872858 0.872858 0.852585 Au\n0.127142 0.127142 0.147415 Au\n0.136974 0.136974 0.577552 Au\n0.863026 0.863026 0.422448 Au\n0.496467 0.496467 0.302799 Au\n0.503533 0.503533 0.697201 Au\n0.659272 0.659272 0.970403 Au\n0.340728 0.340728 0.029597 Au\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"Au"
],
"chemical_system": "Au-Sn-Sr",
"density": 10.74210250258443,
"density_atomic": 0.04126564180481173,
"volume": 339.26529160071243,
"volume_molar": 14.59359529287097,
"formula_full": "Sr3 Sn3 Au8",
"formula_reduced": "Sr3Sn3Au8",
"formula_anonymous": "A3B3C8",
"energy": -51.08176103,
"energy_per_atom": -3.648697216428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.08176103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.591000Z",
"spacegroup": 12
},
{
"id": "mp-35388",
"created_at": "2022-09-04T14:47:07.864681Z",
"structure_string": "Li2 Sm2 Se4\n1.0\n-2.904056 2.904056 5.847626\n2.904056 -2.904056 5.847626\n2.904056 2.904056 -5.847626\nLi Sm Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.750292 0.750292 0.000000 Se\n0.249708 0.249708 0.000000 Se\n0.999708 0.499708 0.500000 Se\n0.500292 0.000292 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Se"
],
"chemical_system": "Li-Se-Sm",
"density": 5.306946167825338,
"density_atomic": 0.04055462908807621,
"volume": 197.26478036886164,
"volume_molar": 14.849453429647118,
"formula_full": "Li2 Sm2 Se4",
"formula_reduced": "LiSmSe2",
"formula_anonymous": "ABC2",
"energy": -42.39392213,
"energy_per_atom": -5.29924026625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50592213,
"band_gap": 1.5106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.589000Z",
"spacegroup": 141
}
]
}