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"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
"energy_per_atom": -8.777061827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64861827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0630267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 216
},
{
"id": "mp-1522060",
"created_at": "2022-09-04T14:46:18.944970Z",
"structure_string": "Ba1 Sr1 Tb1 Cr1 O6\n1.0\n0.000000 -4.142026 -4.142026\n4.142026 0.000000 -4.142026\n4.142026 -4.142026 0.000000\nBa Sr Tb Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Cr\n0.769766 0.230234 0.230234 O\n0.230234 0.769766 0.769766 O\n0.769766 0.230234 0.769766 O\n0.230234 0.769766 0.230234 O\n0.769766 0.769766 0.230234 O\n0.230234 0.230234 0.769766 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Tb",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Sr-Tb",
"density": 6.214152819101685,
"density_atomic": 0.07036092532475793,
"volume": 142.12433895438403,
"volume_molar": 8.55892774605252,
"formula_full": "Ba1 Sr1 Tb1 Cr1 O6",
"formula_reduced": "BaSrTbCrO6",
"formula_anonymous": "ABCDE6",
"energy": -76.2222523,
"energy_per_atom": -7.62222523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.1012523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.236000Z",
"spacegroup": 216
}
]
}