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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:47.870761Z",
"structure_string": "Tb2 Pr2 O5\n1.0\n4.393393 0.000000 0.000000\n0.000000 4.393393 0.000000\n0.000000 0.000000 7.883066\nTb Pr O\n2 2 5\ndirect\n0.500000 0.500000 0.230898 Tb\n0.500000 0.500000 0.769102 Tb\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.000000 0.239703 O\n0.500000 0.000000 0.760297 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.239703 O\n0.000000 0.500000 0.760297 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tb",
"Pr",
"O"
],
"chemical_system": "O-Pr-Tb",
"density": 7.417327507971848,
"density_atomic": 0.05914897721123054,
"volume": 152.1581678049909,
"volume_molar": 10.181310047837286,
"formula_full": "Tb2 Pr2 O5",
"formula_reduced": "Tb2Pr2O5",
"formula_anonymous": "A2B2C5",
"energy": -71.29662173,
"energy_per_atom": -7.921846858888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.86162173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.418000Z",
"spacegroup": 123
},
{
"id": "mp-1217681",
"created_at": "2022-09-04T14:44:43.073064Z",
"structure_string": "Tb2 Pr1\n1.0\n8.918014 -1.811589 0.000000\n8.918014 1.811589 0.000000\n8.550012 0.000000 3.116109\nTb Pr\n2 1\ndirect\n0.224250 0.224250 0.224250 Tb\n0.998060 0.998060 0.998060 Tb\n0.777691 0.777691 0.777691 Pr\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Tb",
"Pr"
],
"chemical_system": "Pr-Tb",
"density": 7.565935218143694,
"density_atomic": 0.02979550794908579,
"volume": 100.68631839156306,
"volume_molar": 20.211572732005653,
"formula_full": "Tb2 Pr1",
"formula_reduced": "Tb2Pr",
"formula_anonymous": "AB2",
"energy": -13.99827856,
"energy_per_atom": -4.666092853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.99827856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0902653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.978000Z",
"spacegroup": 160
}
]
}