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"structure_string": "K4 La4 Pr4 Sb4 O24\n1.0\n8.578695 0.000000 0.000000\n0.000000 8.558305 0.000000\n0.000000 0.000000 8.476326\nK La Pr Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 La\n0.000000 -0.000000 0.500000 La\n0.000000 -0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.018519 0.195628 0.282945 O\n0.981481 0.804372 0.282945 O\n0.981481 0.195628 0.717055 O\n0.018519 0.804372 0.717055 O\n0.262954 0.018989 0.211912 O\n0.262954 0.981011 0.788088 O\n0.737046 0.981011 0.211912 O\n0.737046 0.018989 0.788088 O\n0.211642 0.274816 0.019714 O\n0.788358 0.274816 0.980286 O\n0.211642 0.725184 0.980286 O\n0.788358 0.725184 0.019714 O\n0.481481 0.304372 0.217055 O\n0.518519 0.695628 0.217055 O\n0.518519 0.304372 0.782945 O\n0.481481 0.695628 0.782945 O\n0.237046 0.481011 0.288088 O\n0.237046 0.518989 0.711912 O\n0.762954 0.518989 0.288088 O\n0.762954 0.481011 0.711912 O\n0.288358 0.225184 0.480286 O\n0.711642 0.225184 0.519714 O\n0.288358 0.774816 0.519714 O\n0.711642 0.774816 0.480286 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Pr",
"Sb",
"O"
],
"chemical_system": "K-La-O-Pr-Sb",
"density": 5.72793399459488,
"density_atomic": 0.06427518756641677,
"volume": 622.3241271550899,
"volume_molar": 9.369308730180224,
"formula_full": "K4 La4 Pr4 Sb4 O24",
"formula_reduced": "KLaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -292.32422519,
"energy_per_atom": -7.30810562975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.83622519,
"band_gap": 2.8163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.979000Z",
"spacegroup": 48
},
{
"id": "mp-1516227",
"created_at": "2022-09-04T14:39:32.226667Z",
"structure_string": "Ba1 Sr1 Gd1 Cr1 O6\n1.0\n0.000000 -4.155230 -4.155230\n4.155230 0.000000 -4.155230\n4.155230 -4.155230 -0.000000\nBa Sr Gd Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Gd\n-0.000000 -0.000000 -0.000000 Cr\n0.770312 0.229688 0.229688 O\n0.229688 0.770312 0.770312 O\n0.770312 0.229688 0.770312 O\n0.229688 0.770312 0.229688 O\n0.770312 0.770312 0.229688 O\n0.229688 0.229688 0.770312 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Gd",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Gd-O-Sr",
"density": 6.13571277102799,
"density_atomic": 0.06969230055070759,
"volume": 143.48787342332136,
"volume_molar": 8.641041711083043,
"formula_full": "Ba1 Sr1 Gd1 Cr1 O6",
"formula_reduced": "BaSrGdCrO6",
"formula_anonymous": "ABCDE6",
"energy": -85.43572839999999,
"energy_per_atom": -8.54357284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.3147284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.849000Z",
"spacegroup": 216
}
]
}