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{
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{
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{
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{
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{
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{
"id": "mp-972827",
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{
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{
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"structure_string": "Pr8 Fe8 Sb24\n1.0\n6.183377 0.000000 0.000000\n0.000000 12.186885 0.000000\n0.000000 0.000000 12.888024\nPr Fe Sb\n8 8 24\ndirect\n0.250000 0.500000 0.702758 Pr\n0.750000 0.000000 0.297242 Pr\n0.750000 0.500000 0.297242 Pr\n0.250000 0.000000 0.702758 Pr\n0.223529 0.250000 0.303376 Pr\n0.776471 0.750000 0.696624 Pr\n0.276471 0.750000 0.303376 Pr\n0.723529 0.250000 0.696624 Pr\n0.463068 0.361918 0.098925 Fe\n0.536932 0.861918 0.901075 Fe\n0.036932 0.638082 0.098925 Fe\n0.963068 0.138082 0.901075 Fe\n0.536932 0.638082 0.901075 Fe\n0.463068 0.138082 0.098925 Fe\n0.963068 0.361918 0.901075 Fe\n0.036932 0.861918 0.098925 Fe\n0.250000 0.500000 0.972211 Sb\n0.750000 0.000000 0.027789 Sb\n0.750000 0.500000 0.027789 Sb\n0.250000 0.000000 0.972211 Sb\n0.232496 0.250000 0.787570 Sb\n0.767504 0.750000 0.212430 Sb\n0.267504 0.750000 0.787570 Sb\n0.732496 0.250000 0.212430 Sb\n0.986946 0.376144 0.502705 Sb\n0.013054 0.876144 0.497295 Sb\n0.513054 0.623856 0.502705 Sb\n0.486946 0.123856 0.497295 Sb\n0.013054 0.623856 0.497295 Sb\n0.986946 0.123856 0.502705 Sb\n0.486946 0.376144 0.497295 Sb\n0.513054 0.876144 0.502705 Sb\n0.250000 0.500000 0.215302 Sb\n0.750000 0.000000 0.784698 Sb\n0.750000 0.500000 0.784698 Sb\n0.250000 0.000000 0.215302 Sb\n0.613435 0.250000 0.943452 Sb\n0.386565 0.750000 0.056548 Sb\n0.886565 0.750000 0.943452 Sb\n0.113435 0.250000 0.056548 Sb\n",
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{
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"chemical_system": "Ni-O-Y",
"density": 5.916011376338777,
"density_atomic": 0.09107238682913657,
"volume": 219.60553243786785,
"volume_molar": 6.612477140077931,
"formula_full": "Y4 Ni4 O12",
"formula_reduced": "YNiO3",
"formula_anonymous": "ABC3",
"energy": -157.84668962,
"energy_per_atom": -7.892334481000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.43868962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.325000Z",
"spacegroup": 62
}
]
}