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{
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{
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"structure_string": "Li1 Mn3 O6\n1.0\n1.459178 6.966126 0.000000\n-1.459178 6.966126 0.000000\n0.000000 0.042892 5.027568\nLi Mn O\n1 3 6\ndirect\n0.793493 0.793493 0.071649 Li\n0.002855 0.002855 0.002954 Mn\n0.342647 0.342647 0.545164 Mn\n0.653981 0.653981 0.469988 Mn\n0.574074 0.574074 0.159490 O\n0.422881 0.422881 0.860601 O\n0.094422 0.094422 0.645908 O\n0.899585 0.899585 0.354224 O\n0.233569 0.233569 0.297110 O\n0.767069 0.767069 0.706574 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.350042690634552,
"density_atomic": 0.09783910073218957,
"volume": 102.20862543874495,
"volume_molar": 6.155147292782388,
"formula_full": "Li1 Mn3 O6",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -78.76754779000001,
"energy_per_atom": -7.8767547790000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.64154779,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:40.072000Z",
"spacegroup": 8
},
{
"id": "mp-1096446",
"created_at": "2022-09-04T14:42:09.378991Z",
"structure_string": "Y1 Ta1 Os2\n1.0\n-4.944751 5.838166 8.261838\n4.944751 -5.838166 8.261838\n4.944751 5.838166 -8.261838\nY Ta Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Ta\n0.000000 0.268858 0.268858 Os\n0.000000 0.731142 0.731142 Os\n",
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"elements": [
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"Ta",
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],
"chemical_system": "Os-Ta-Y",
"density": 1.1319167539418187,
"density_atomic": 0.004192783703456839,
"volume": 954.020117160374,
"volume_molar": 143.63108583528657,
"formula_full": "Y1 Ta1 Os2",
"formula_reduced": "YTaOs2",
"formula_anonymous": "ABC2",
"energy": -25.39137836,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -25.39137836,
"band_gap": 0.1253999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:36.351000Z",
"spacegroup": 71
},
{
"id": "mp-1517573",
"created_at": "2022-09-04T14:42:09.389695Z",
"structure_string": "K1 La1 Fe1 Bi1 O6\n1.0\n0.000000 -4.096336 -4.096336\n4.096336 0.000000 -4.096336\n4.096336 -4.096336 0.000000\nK La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.743888 0.256112 0.256112 O\n0.256112 0.743888 0.743888 O\n0.743888 0.256112 0.743888 O\n0.256112 0.743888 0.256112 O\n0.743888 0.743888 0.256112 O\n0.256112 0.256112 0.743888 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-K-La-O",
"density": 6.50849509869607,
"density_atomic": 0.07274167340214165,
"volume": 137.47277911406397,
"volume_molar": 8.278804264932813,
"formula_full": "K1 La1 Fe1 Bi1 O6",
"formula_reduced": "KLaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.58688672,
"energy_per_atom": -6.8586886719999995,
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"energy_uncorrected": -62.20888672,
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"total_magnetization": 5.0000005,
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"updated_at": "2021-11-28T01:35:41.397000Z",
"spacegroup": 216
}
]
}