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{
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{
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"total_magnetization": 3.0213158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.233000Z",
"spacegroup": 225
},
{
"id": "mp-1207069",
"created_at": "2022-09-04T14:41:32.723157Z",
"structure_string": "Ba2 Pu1 Zn1 O6\n1.0\n0.000000 4.224288 4.224288\n4.224288 0.000000 4.224288\n4.224288 4.224288 0.000000\nBa Pu Zn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Zn\n0.745782 0.254218 0.254218 O\n0.254218 0.745782 0.745782 O\n0.254218 0.745782 0.254218 O\n0.745782 0.254218 0.745782 O\n0.254218 0.254218 0.745782 O\n0.745782 0.745782 0.254218 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pu",
"Zn",
"O"
],
"chemical_system": "Ba-O-Pu-Zn",
"density": 7.4904065688442705,
"density_atomic": 0.06632991577323583,
"volume": 150.76153623030845,
"volume_molar": 9.079071923727573,
"formula_full": "Ba2 Pu1 Zn1 O6",
"formula_reduced": "Ba2PuZnO6",
"formula_anonymous": "ABC2D6",
"energy": -78.16051009,
"energy_per_atom": -7.816051009000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.03851009,
"band_gap": 0.6585000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.437000Z",
"spacegroup": 225
},
{
"id": "mp-1206179",
"created_at": "2022-09-04T14:47:43.380058Z",
"structure_string": "Ba2 Pu1 Ti1 O6\n1.0\n0.000000 4.215253 4.215253\n4.215253 0.000000 4.215253\n4.215253 4.215253 0.000000\nBa Pu Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Ti\n0.762137 0.237863 0.237863 O\n0.237863 0.762137 0.762137 O\n0.237863 0.762137 0.237863 O\n0.762137 0.237863 0.762137 O\n0.237863 0.237863 0.762137 O\n0.762137 0.762137 0.237863 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pu",
"Ti",
"O"
],
"chemical_system": "Ba-O-Pu-Ti",
"density": 7.344216182813458,
"density_atomic": 0.06675734650902265,
"volume": 149.79624749836995,
"volume_molar": 9.020940877549817,
"formula_full": "Ba2 Pu1 Ti1 O6",
"formula_reduced": "Ba2PuTiO6",
"formula_anonymous": "ABC2D6",
"energy": -90.17648101999998,
"energy_per_atom": -9.017648101999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.05448102,
"band_gap": 0.2333999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0003104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.886000Z",
"spacegroup": 225
}
]
}