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"id": "mp-1521265",
"created_at": "2022-09-04T14:42:13.987395Z",
"structure_string": "Ba4 Li4 Tb4 Sb4 O24\n1.0\n8.442772 0.000000 0.000000\n0.000000 8.484052 0.000000\n0.000000 0.000000 8.497324\nBa Li Tb Sb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Li\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.985774 0.233731 0.261336 O\n0.014226 0.766269 0.261336 O\n0.014226 0.233731 0.738664 O\n0.985774 0.766269 0.738664 O\n0.256554 0.985758 0.235907 O\n0.256554 0.014242 0.764093 O\n0.743446 0.014242 0.235907 O\n0.743446 0.985758 0.764093 O\n0.236245 0.264064 0.985628 O\n0.763755 0.264064 0.014372 O\n0.236245 0.735936 0.014372 O\n0.763755 0.735936 0.985628 O\n0.514226 0.266269 0.238664 O\n0.485774 0.733731 0.238664 O\n0.485774 0.266269 0.761336 O\n0.514226 0.733731 0.761336 O\n0.243446 0.514242 0.264093 O\n0.243446 0.485758 0.735907 O\n0.756554 0.485758 0.264093 O\n0.756554 0.514242 0.735907 O\n0.263755 0.235936 0.514372 O\n0.736245 0.235936 0.485628 O\n0.263755 0.764064 0.485628 O\n0.736245 0.764064 0.514372 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Li-O-Sb-Tb",
"density": 5.685050957610823,
"density_atomic": 0.06571877058456493,
"volume": 608.6541127322095,
"volume_molar": 9.163501852565684,
"formula_full": "Ba4 Li4 Tb4 Sb4 O24",
"formula_reduced": "BaLiTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -272.21190201,
"energy_per_atom": -6.805297550250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.72390201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.950000Z",
"spacegroup": 48
},
{
"id": "mp-1517581",
"created_at": "2022-09-04T14:41:13.007116Z",
"structure_string": "Ba1 Na1 Sm1 Se1 O6\n1.0\n0.000000 -4.122617 -4.122617\n4.122617 0.000000 -4.122617\n4.122617 -4.122617 0.000000\nBa Na Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.777152 0.222848 0.222848 O\n0.222848 0.777152 0.777152 O\n0.777152 0.222848 0.777152 O\n0.222848 0.777152 0.222848 O\n0.777152 0.777152 0.222848 O\n0.222848 0.222848 0.777152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Na",
"Sm",
"Se",
"O"
],
"chemical_system": "Ba-Na-O-Se-Sm",
"density": 5.7545116592205545,
"density_atomic": 0.07135937456710778,
"volume": 140.13575736423812,
"volume_molar": 8.439172563566485,
"formula_full": "Ba1 Na1 Sm1 Se1 O6",
"formula_reduced": "BaNaSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.98391742,
"energy_per_atom": -6.498391742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.86191742,
"band_gap": 1.8646000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.107000Z",
"spacegroup": 216
}
]
}