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"structure_string": "Ba1 Sr1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.174103 -4.174103\n4.174103 -0.000000 -4.174103\n4.174103 -4.174103 -0.000000\nBa Sr Zr Nb 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 Zr\n0.000000 0.000000 0.000000 Nb\n0.754307 0.245693 0.245693 O\n0.245693 0.754307 0.754307 O\n0.754307 0.245693 0.754307 O\n0.245693 0.754307 0.245693 O\n0.754307 0.754307 0.245693 O\n0.245693 0.245693 0.754307 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Zr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Zr",
"density": 5.766130149580671,
"density_atomic": 0.06875123751871397,
"volume": 145.45192728026194,
"volume_molar": 8.759319798950214,
"formula_full": "Ba1 Sr1 Zr1 Nb1 O6",
"formula_reduced": "BaSrZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.72397156,
"energy_per_atom": -8.572397156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.60197155999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.272000Z",
"spacegroup": 216
},
{
"id": "mp-1517738",
"created_at": "2022-09-04T14:47:42.849566Z",
"structure_string": "Ca1 Zn1 Sn1 W1 O6\n1.0\n0.000000 -4.008987 -4.008987\n4.008987 0.000000 -4.008987\n4.008987 -4.008987 0.000000\nCa Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742166 0.257835 0.257835 O\n0.257835 0.742166 0.742166 O\n0.742166 0.257835 0.742166 O\n0.257835 0.742166 0.257835 O\n0.742166 0.742166 0.257835 O\n0.257835 0.257835 0.742166 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Zn",
"Sn",
"W",
"O"
],
"chemical_system": "Ca-O-Sn-W-Zn",
"density": 6.494929989139737,
"density_atomic": 0.07760077533445504,
"volume": 128.86469183974714,
"volume_molar": 7.7604131325298065,
"formula_full": "Ca1 Zn1 Sn1 W1 O6",
"formula_reduced": "CaZnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.25318711999999,
"energy_per_atom": -7.125318711999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.69318712,
"band_gap": 2.927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.700000Z",
"spacegroup": 216
}
]
}