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"structure_string": "La4 Mg4 Ti4 Fe4 O24\n1.0\n0.000015 5.371725 -0.002419\n-5.532604 -0.002606 7.717181\n5.532675 -0.002574 7.717232\nLa Mg Ti Fe O\n4 4 4 4 24\ndirect\n0.992465 0.107436 0.143316 La\n0.992465 0.607434 0.643318 La\n0.492469 0.143303 0.607439 La\n0.492464 0.643304 0.107444 La\n0.526023 0.850782 0.401592 Mg\n0.526023 0.350782 0.901592 Mg\n0.026019 0.901591 0.850781 Mg\n0.026019 0.401591 0.350781 Mg\n0.001568 0.996414 0.502220 Ti\n0.001571 0.496412 0.002224 Ti\n0.501568 0.002219 0.996412 Ti\n0.501568 0.502220 0.496408 Ti\n0.000823 0.251842 0.749728 Fe\n0.500806 0.749722 0.751833 Fe\n0.000823 0.751836 0.249735 Fe\n0.500806 0.249724 0.251829 Fe\n0.631903 0.367046 0.387809 O\n0.631903 0.867045 0.887809 O\n0.131900 0.887796 0.367045 O\n0.131903 0.387795 0.867046 O\n0.196091 0.374256 0.567883 O\n0.196091 0.874255 0.067884 O\n0.696099 0.067882 0.374260 O\n0.696100 0.567882 0.874260 O\n0.186495 0.179222 0.380495 O\n0.186496 0.679222 0.880496 O\n0.686493 0.880496 0.179213 O\n0.686491 0.380495 0.679213 O\n0.919738 0.101199 0.644148 O\n0.919740 0.601201 0.144148 O\n0.419740 0.644161 0.601197 O\n0.419743 0.144162 0.101198 O\n0.270204 0.913627 0.638348 O\n0.270204 0.413629 0.138344 O\n0.770200 0.638361 0.413628 O\n0.770201 0.138359 0.913629 O\n0.274694 0.106045 0.836606 O\n0.274691 0.606044 0.336607 O\n0.774696 0.836605 0.606040 O\n0.774700 0.336604 0.106041 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Ti",
"density": 5.2551176457902695,
"density_atomic": 0.08720146787695382,
"volume": 458.70787469360323,
"volume_molar": 6.906008472813302,
"formula_full": "La4 Mg4 Ti4 Fe4 O24",
"formula_reduced": "LaMgTiFeO6",
"formula_anonymous": "ABCDE6",
"energy": -331.60912844,
"energy_per_atom": -8.290228211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.09712844,
"band_gap": 2.0177,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.816000Z",
"spacegroup": 7
},
{
"id": "mp-1519745",
"created_at": "2022-09-04T14:41:45.857483Z",
"structure_string": "Ba1 Nd1 Dy1 Fe1 O6\n1.0\n0.000000 -4.128959 -4.128959\n4.128959 0.000000 -4.128959\n4.128959 -4.128959 -0.000000\nBa Nd Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.736008 0.263992 0.263992 O\n0.263992 0.736008 0.736008 O\n0.736008 0.263992 0.736008 O\n0.263992 0.736008 0.263992 O\n0.736008 0.736008 0.263992 O\n0.263992 0.263992 0.736008 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ba-Dy-Fe-Nd-O",
"density": 7.028754191302871,
"density_atomic": 0.07103105957220004,
"volume": 140.78348345395898,
"volume_molar": 8.47817954042872,
"formula_full": "Ba1 Nd1 Dy1 Fe1 O6",
"formula_reduced": "BaNdDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.76125156,
"energy_per_atom": -7.776125156000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.38325156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.718000Z",
"spacegroup": 216
}
]
}