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{
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{
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{
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{
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"structure_string": "Yb12 Fe20 O48\n1.0\n-6.214279 6.214279 6.214279\n6.214279 -6.214279 6.214279\n6.214279 6.214279 -6.214279\nYb Fe O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Yb\n0.875000 0.625000 0.250000 Yb\n0.375000 0.125000 0.250000 Yb\n0.750000 0.625000 0.875000 Yb\n0.125000 0.375000 0.750000 Yb\n0.875000 0.750000 0.625000 Yb\n0.250000 0.875000 0.625000 Yb\n0.750000 0.125000 0.375000 Yb\n0.375000 0.750000 0.125000 Yb\n0.625000 0.875000 0.750000 Yb\n0.125000 0.250000 0.375000 Yb\n0.625000 0.250000 0.875000 Yb\n0.000000 0.500000 0.500000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.625000 0.375000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.125000 0.875000 0.250000 Fe\n0.875000 0.250000 0.125000 Fe\n0.000000 0.500000 0.000000 Fe\n0.625000 0.375000 0.250000 Fe\n0.800045 0.879210 0.976206 O\n0.879210 0.976206 0.800045 O\n0.096996 0.976206 0.676161 O\n0.523794 0.403004 0.823839 O\n0.699955 0.523794 0.620790 O\n0.676161 0.079165 0.699955 O\n0.023794 0.199955 0.120790 O\n0.579165 0.176161 0.199955 O\n0.176161 0.199955 0.579165 O\n0.903004 0.023794 0.323839 O\n0.823839 0.800045 0.420835 O\n0.976206 0.800045 0.879210 O\n0.379210 0.300045 0.476206 O\n0.976206 0.676161 0.096996 O\n0.096996 0.620790 0.420835 O\n0.596996 0.920835 0.120790 O\n0.620790 0.420835 0.096996 O\n0.523794 0.620790 0.699955 O\n0.596996 0.176161 0.476206 O\n0.176161 0.476206 0.596996 O\n0.120790 0.596996 0.920835 O\n0.199955 0.120790 0.023794 O\n0.079165 0.879210 0.403004 O\n0.420835 0.096996 0.620790 O\n0.476206 0.379210 0.300045 O\n0.800045 0.420835 0.823839 O\n0.476206 0.596996 0.176161 O\n0.676161 0.096996 0.976206 O\n0.079165 0.699955 0.676161 O\n0.120790 0.023794 0.199955 O\n0.300045 0.323839 0.920835 O\n0.879210 0.403004 0.079165 O\n0.420835 0.823839 0.800045 O\n0.579165 0.903004 0.379210 O\n0.903004 0.379210 0.579165 O\n0.323839 0.920835 0.300045 O\n0.403004 0.823839 0.523794 O\n0.323839 0.903004 0.023794 O\n0.403004 0.079165 0.879210 O\n0.023794 0.323839 0.903004 O\n0.823839 0.523794 0.403004 O\n0.699955 0.676161 0.079165 O\n0.920835 0.300045 0.323839 O\n0.620790 0.699955 0.523794 O\n0.199955 0.579165 0.176161 O\n0.300045 0.476206 0.379210 O\n0.379210 0.579165 0.903004 O\n0.920835 0.120790 0.596996 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-O-Yb",
"density": 6.852676184743173,
"density_atomic": 0.08334081680308358,
"volume": 959.9137981695426,
"volume_molar": 7.22592001255402,
"formula_full": "Yb12 Fe20 O48",
"formula_reduced": "Yb3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -600.30389337,
"energy_per_atom": -7.503798667124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.20789337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0694484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.226000Z",
"spacegroup": 230
},
{
"id": "mp-1184889",
"created_at": "2022-09-04T14:43:14.115263Z",
"structure_string": "Ho1 Pu1 Os2\n1.0\n0.000000 3.386877 3.386877\n3.386877 0.000000 3.386877\n3.386877 3.386877 0.000000\nHo Pu Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pu",
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],
"chemical_system": "Ho-Os-Pu",
"density": 16.86990449189541,
"density_atomic": 0.05147919193792942,
"volume": 77.70129734792583,
"volume_molar": 11.698203746595603,
"formula_full": "Ho1 Pu1 Os2",
"formula_reduced": "HoPuOs2",
"formula_anonymous": "ABC2",
"energy": -40.03185679,
"energy_per_atom": -10.0079641975,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -40.03185679,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0037765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.234000Z",
"spacegroup": 225
}
]
}