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"id": "mp-1521784",
"created_at": "2022-09-04T14:45:56.741952Z",
"structure_string": "Ba4 Gd4 Nb4 Sn4 O24\n1.0\n8.445895 0.000000 0.000000\n0.000000 8.525356 0.000000\n0.000000 0.000000 8.535883\nBa Gd Nb Sn 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\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.015626 0.214160 0.274405 O\n0.984374 0.785840 0.274405 O\n0.984374 0.214160 0.725595 O\n0.015626 0.785840 0.725595 O\n0.281336 0.016281 0.203100 O\n0.281336 0.983719 0.796900 O\n0.718664 0.983719 0.203100 O\n0.718664 0.016281 0.796900 O\n0.214198 0.292220 0.016152 O\n0.785802 0.292220 0.983848 O\n0.214198 0.707780 0.983848 O\n0.785802 0.707780 0.016152 O\n0.484374 0.285840 0.225595 O\n0.515626 0.714160 0.225595 O\n0.515626 0.285840 0.774405 O\n0.484374 0.714160 0.774405 O\n0.218664 0.483719 0.296900 O\n0.218664 0.516281 0.703100 O\n0.781336 0.516281 0.296900 O\n0.781336 0.483719 0.703100 O\n0.285802 0.207780 0.483848 O\n0.714198 0.207780 0.516152 O\n0.285802 0.792220 0.516152 O\n0.714198 0.792220 0.483848 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sn",
"density": 6.507824231281921,
"density_atomic": 0.06508086798760036,
"volume": 614.6199526352516,
"volume_molar": 9.253319671685045,
"formula_full": "Ba4 Gd4 Nb4 Sn4 O24",
"formula_reduced": "BaGdNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -358.12970917,
"energy_per_atom": -8.95324272925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.64170917,
"band_gap": 1.7018999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.576000Z",
"spacegroup": 48
}
]
}