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"energy_uncorrected": -240.20667972,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:27.820000Z",
"spacegroup": 48
},
{
"id": "mp-1218252",
"created_at": "2022-09-04T14:39:47.133876Z",
"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 6.012739631876178,
"density_atomic": 0.08356601362092136,
"volume": 239.3317466443422,
"volume_molar": 7.206447333144432,
"formula_full": "Sr2 La2 Mn2 Fe2 O12",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:34.965000Z",
"spacegroup": 7
},
{
"id": "mp-1522128",
"created_at": "2022-09-04T14:39:46.585234Z",
"structure_string": "Sr1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.217702 -4.217702\n4.217702 -0.000000 -4.217702\n4.217702 -4.217702 0.000000\nSr Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Nb\n0.762499 0.237501 0.237501 O\n0.237501 0.762499 0.762499 O\n0.762499 0.237501 0.762499 O\n0.237501 0.762499 0.237501 O\n0.762499 0.762499 0.237501 O\n0.237501 0.237501 0.762499 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-Tb",
"density": 5.262181377190279,
"density_atomic": 0.06664112646983619,
"volume": 150.05748746648672,
"volume_molar": 9.03667311615119,
"formula_full": "Sr1 Ca1 Tb1 Nb1 O6",
"formula_reduced": "SrCaTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.33015724,
"energy_per_atom": -8.133015724,
"energy_above_hull": null,
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"energy_uncorrected": -77.20815724,
"band_gap": 2.865,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.445000Z",
"spacegroup": 216
}
]
}