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{
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{
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"spacegroup": 139
},
{
"id": "mp-1521841",
"created_at": "2022-09-04T14:48:02.014791Z",
"structure_string": "Ba4 Zr8 Sn4 O24\n1.0\n8.455893 -0.000000 0.000000\n-0.000000 8.455893 0.000000\n0.000000 0.000000 8.455679\nBa Zr Sn O\n4 8 4 24\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.751434 0.751434 0.750000 Zr\n0.248566 0.751434 0.750000 Zr\n0.751434 0.751434 0.250000 Zr\n0.248566 0.751434 0.250000 Zr\n0.751434 0.248566 0.750000 Zr\n0.248566 0.248566 0.750000 Zr\n0.751434 0.248566 0.250000 Zr\n0.248566 0.248566 0.250000 Zr\n0.000000 -0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.750164 0.749971 O\n0.500000 0.750104 0.749956 O\n0.000000 0.750164 0.250029 O\n0.500000 0.750104 0.250044 O\n0.000000 0.249836 0.749971 O\n0.500000 0.249896 0.749956 O\n0.000000 0.249836 0.250029 O\n0.500000 0.249896 0.250044 O\n0.750164 -0.000000 0.750029 O\n0.249836 -0.000000 0.750029 O\n0.750164 -0.000000 0.249971 O\n0.249836 -0.000000 0.249971 O\n0.750104 0.500000 0.750044 O\n0.249896 0.500000 0.750044 O\n0.750104 0.500000 0.249956 O\n0.249896 0.500000 0.249956 O\n0.750136 0.750116 0.000000 O\n0.249864 0.750116 -0.000000 O\n0.750116 0.750136 0.500000 O\n0.249884 0.750136 0.500000 O\n0.750136 0.249884 0.000000 O\n0.249864 0.249884 -0.000000 O\n0.750116 0.249864 0.500000 O\n0.249884 0.249864 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Zr",
"density": 5.871840361394836,
"density_atomic": 0.06615955052652722,
"volume": 604.5990288879256,
"volume_molar": 9.102451138305986,
"formula_full": "Ba4 Zr8 Sn4 O24",
"formula_reduced": "BaZr2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -337.00574571,
"energy_per_atom": -8.42514364275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.51774571,
"band_gap": 2.9585000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.327000Z",
"spacegroup": 131
}
]
}