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"density": 5.428178335002468,
"density_atomic": 0.06502016499559439,
"volume": 153.79844084796733,
"volume_molar": 9.261958594549931,
"formula_full": "Ba1 Sr1 Y1 Nb1 O6",
"formula_reduced": "BaSrYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.07033459000002,
"energy_per_atom": -8.407033459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.94833459,
"band_gap": 2.8734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.262000Z",
"spacegroup": 216
},
{
"id": "mp-1518454",
"created_at": "2022-09-04T14:39:13.020849Z",
"structure_string": "Ba2 Sr2 Dy2 Nb2 O12\n1.0\n5.973343 -0.025526 -0.007411\n-0.026938 5.977780 -0.011478\n-0.011890 -0.017487 8.459495\nBa Sr Dy Nb O\n2 2 2 2 12\ndirect\n0.504206 0.519093 0.249981 Ba\n0.495794 0.480907 0.750019 Ba\n0.996534 0.023221 0.250593 Sr\n0.003466 0.976779 0.749407 Sr\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.231667 0.204884 0.966415 O\n0.261623 0.711061 0.529565 O\n0.768333 0.795116 0.033585 O\n0.738377 0.288939 0.470435 O\n0.290602 0.737374 0.969095 O\n0.203056 0.229656 0.532384 O\n0.709398 0.262626 0.030905 O\n0.796944 0.770344 0.467616 O\n0.432820 0.994274 0.236329 O\n0.054021 0.484738 0.263657 O\n0.567180 0.005726 0.763671 O\n0.945979 0.515262 0.736343 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sr",
"density": 6.336862156786967,
"density_atomic": 0.06621235441102467,
"volume": 302.0584327185608,
"volume_molar": 9.095191997880814,
"formula_full": "Ba2 Sr2 Dy2 Nb2 O12",
"formula_reduced": "BaSrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -165.12128639,
"energy_per_atom": -8.2560643195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.87728639,
"band_gap": 3.0423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.920000Z",
"spacegroup": 2
}
]
}