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"id": "mp-1192439",
"created_at": "2022-09-04T14:40:09.758301Z",
"structure_string": "Ba4 Er8 S16\n1.0\n4.021012 0.000000 0.000000\n0.000000 12.255250 0.000000\n0.000000 0.000000 14.476692\nBa Er S\n4 8 16\ndirect\n0.250000 0.241835 0.337378 Ba\n0.250000 0.741835 0.162622 Ba\n0.750000 0.758165 0.662622 Ba\n0.750000 0.258165 0.837378 Ba\n0.250000 0.078801 0.601094 Er\n0.250000 0.578801 0.898906 Er\n0.750000 0.921199 0.398906 Er\n0.750000 0.421199 0.101094 Er\n0.250000 0.566295 0.391662 Er\n0.250000 0.066295 0.108338 Er\n0.750000 0.433705 0.608338 Er\n0.750000 0.933705 0.891662 Er\n0.250000 0.081257 0.923507 S\n0.250000 0.581257 0.576493 S\n0.750000 0.918743 0.076493 S\n0.750000 0.418743 0.423507 S\n0.250000 0.293243 0.661556 S\n0.250000 0.793243 0.838444 S\n0.750000 0.706757 0.338444 S\n0.750000 0.206757 0.161556 S\n0.250000 0.376353 0.976892 S\n0.250000 0.876353 0.523108 S\n0.750000 0.623647 0.023108 S\n0.750000 0.123647 0.476892 S\n0.250000 0.477043 0.216739 S\n0.250000 0.977043 0.283261 S\n0.750000 0.522957 0.783261 S\n0.750000 0.022957 0.716739 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Er",
"S"
],
"chemical_system": "Ba-Er-S",
"density": 5.587396034255361,
"density_atomic": 0.039249231031645695,
"volume": 713.3897725900486,
"volume_molar": 15.343334383148795,
"formula_full": "Ba4 Er8 S16",
"formula_reduced": "Ba(ErS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.31076702,
"energy_per_atom": -6.368241679285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.26276702,
"band_gap": 1.7408999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.009000Z",
"spacegroup": 62
},
{
"id": "mp-1183291",
"created_at": "2022-09-04T14:42:21.978850Z",
"structure_string": "Ba1 Er1 O3\n1.0\n4.395468 0.000000 0.000000\n0.000000 4.395468 0.000000\n0.000000 0.000000 4.395468\nBa Er O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Er",
"O"
],
"chemical_system": "Ba-Er-O",
"density": 6.8944015811351465,
"density_atomic": 0.058878215177978074,
"volume": 84.92105246203396,
"volume_molar": 10.228130628274261,
"formula_full": "Ba1 Er1 O3",
"formula_reduced": "BaErO3",
"formula_anonymous": "ABC3",
"energy": -37.15351489,
"energy_per_atom": -7.430702977999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.09251489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.042000Z",
"spacegroup": 221
}
]
}