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"structure_string": "Sr2 La2 Ti2 Fe2 O12\n1.0\n3.949041 -0.000161 3.949009\n-0.000166 3.949057 3.949014\n-3.948936 -3.948936 7.898073\nSr La Ti Fe O\n2 2 2 2 12\ndirect\n0.875005 0.875003 0.375004 Sr\n0.375001 0.375004 0.875009 Sr\n0.625005 0.625001 0.124994 La\n0.125004 0.125001 0.624997 La\n0.249996 0.249997 0.249999 Ti\n0.749998 0.749999 0.749997 Ti\n0.500002 0.500002 0.500002 Fe\n0.000001 0.000000 0.000001 Fe\n0.126420 0.126420 0.126411 O\n0.626417 0.626418 0.626415 O\n0.373581 0.373582 0.373586 O\n0.873578 0.873579 0.873589 O\n0.373590 0.879230 0.373586 O\n0.873588 0.379234 0.873589 O\n0.126412 0.620764 0.126411 O\n0.626407 0.120770 0.626413 O\n0.879229 0.373591 0.373585 O\n0.379233 0.873588 0.873589 O\n0.620763 0.126412 0.126410 O\n0.120769 0.626408 0.626413 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr-Ti",
"density": 5.746315467509045,
"density_atomic": 0.08118810597727362,
"volume": 246.34150235748143,
"volume_molar": 7.4175160111331255,
"formula_full": "Sr2 La2 Ti2 Fe2 O12",
"formula_reduced": "SrLaTiFeO6",
"formula_anonymous": "ABCDE6",
"energy": -168.52216478,
"energy_per_atom": -8.426108239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.76616478,
"band_gap": 1.7674000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.323000Z",
"spacegroup": 216
},
{
"id": "mp-1519763",
"created_at": "2022-09-04T14:39:38.057374Z",
"structure_string": "Ba1 Ca1 Zr1 W1 O6\n1.0\n-0.000000 -4.156419 -4.156419\n4.156419 0.000000 -4.156419\n4.156419 -4.156419 -0.000000\nBa Ca Zr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.747265 0.252735 0.252735 O\n0.252735 0.747265 0.747265 O\n0.747265 0.252735 0.747265 O\n0.252735 0.747265 0.252735 O\n0.747265 0.747265 0.252735 O\n0.252735 0.252735 0.747265 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-W-Zr",
"density": 6.341768329312938,
"density_atomic": 0.06963250837633612,
"volume": 143.61108386264016,
"volume_molar": 8.648461617169836,
"formula_full": "Ba1 Ca1 Zr1 W1 O6",
"formula_reduced": "BaCaZrWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.91525648,
"energy_per_atom": -8.491525648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.35525648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.367000Z",
"spacegroup": 216
}
]
}