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{
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{
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{
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{
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"structure_string": "Ba2 Sr2 Tb2 Zr2 O12\n1.0\n6.061306 -0.000720 -0.008033\n-0.002056 6.109387 -0.009343\n-0.011734 -0.013489 8.585781\nBa Sr Tb Zr O\n2 2 2 2 12\ndirect\n0.506152 0.528056 0.249997 Ba\n0.493848 0.471944 0.750003 Ba\n0.992921 0.033358 0.250505 Sr\n0.007079 0.966642 0.749495 Sr\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.221566 0.203549 0.953792 O\n0.274951 0.708841 0.533542 O\n0.778434 0.796451 0.046208 O\n0.725049 0.291159 0.466458 O\n0.292447 0.725818 0.963044 O\n0.201474 0.220742 0.545791 O\n0.707553 0.274182 0.036956 O\n0.798526 0.779258 0.454209 O\n0.412841 0.990628 0.240435 O\n0.067821 0.463096 0.258969 O\n0.587159 0.009372 0.759565 O\n0.932179 0.536904 0.741031 O\n",
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{
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"volume_molar": 7.676990553095359,
"formula_full": "Sr1 Ca1 Hf1 V1 O6",
"formula_reduced": "SrCaHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -85.07585594,
"energy_per_atom": -8.507585594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.25385594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.468000Z",
"spacegroup": 216
},
{
"id": "mp-1043996",
"created_at": "2022-09-04T14:43:11.350384Z",
"structure_string": "La2 Mg2 Mn2 Fe2 O12\n1.0\n5.479710 0.000008 0.000005\n0.000008 5.338525 -0.012936\n0.000007 -0.017695 7.650471\nLa Mg Mn Fe O\n2 2 2 2 12\ndirect\n0.033632 0.991971 0.250425 La\n0.466366 0.491973 0.750426 La\n0.554678 0.526226 0.250566 Mg\n0.945331 0.026223 0.750565 Mg\n0.502316 0.999425 0.499288 Mn\n0.997683 0.499418 0.999277 Mn\n0.499842 0.001292 0.002508 Fe\n0.000157 0.501286 0.502508 Fe\n0.019919 0.626964 0.755460 O\n0.194737 0.199645 0.942477 O\n0.203961 0.188601 0.557601 O\n0.296038 0.688600 0.057601 O\n0.305262 0.699644 0.442478 O\n0.480080 0.126964 0.255459 O\n0.543811 0.924016 0.744526 O\n0.727359 0.266047 0.551259 O\n0.733321 0.275819 0.945894 O\n0.766680 0.775819 0.445894 O\n0.772640 0.766046 0.051258 O\n0.956188 0.424015 0.244525 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-Mn-O",
"density": 5.490405037928669,
"density_atomic": 0.08936457627296623,
"volume": 223.80232564309958,
"volume_molar": 6.738845537190516,
"formula_full": "La2 Mg2 Mn2 Fe2 O12",
"formula_reduced": "LaMgMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -158.475957,
"energy_per_atom": -7.92379785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.383957,
"band_gap": 1.4124,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.785000Z",
"spacegroup": 7
}
]
}