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{
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{
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{
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{
"id": "mp-997488",
"created_at": "2022-09-04T14:47:28.848457Z",
"structure_string": "Ca6 Ti2 Ni2 O12\n1.0\n6.611011 3.816869 0.000000\n-6.611011 3.816869 0.000000\n0.000000 0.000000 5.397868\nCa Ti Ni O\n6 2 2 12\ndirect\n0.893262 0.106738 0.750000 Ca\n0.393262 0.250000 0.606738 Ca\n0.750000 0.606738 0.893262 Ca\n0.106738 0.893262 0.250000 Ca\n0.606738 0.750000 0.393262 Ca\n0.250000 0.393262 0.106738 Ca\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.250000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.292865 0.580029 0.458028 O\n0.707135 0.419971 0.541972 O\n0.919971 0.541972 0.207135 O\n0.041972 0.207135 0.419971 O\n0.458028 0.080029 0.292865 O\n0.580029 0.292865 0.958028 O\n0.207135 0.041972 0.919971 O\n0.419971 0.707135 0.041972 O\n0.541972 0.919971 0.707135 O\n0.958028 0.792865 0.580029 O\n0.080029 0.458028 0.792865 O\n0.792865 0.958028 0.080029 O\n",
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{
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{
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{
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"id": "mp-997515",
"created_at": "2022-09-04T14:41:37.133087Z",
"structure_string": "Li2 Fe16 O24\n1.0\n-0.012849 -4.224413 -4.228603\n-0.011235 4.235714 -4.239929\n12.748457 -0.003108 4.270416\nLi Fe O\n2 16 24\ndirect\n0.455044 0.211276 0.416175 Li\n0.458509 0.209418 0.916700 Li\n0.996613 0.992907 0.997507 Fe\n0.785372 0.532225 0.080421 Fe\n0.290598 0.534924 0.079549 Fe\n0.579500 0.084983 0.163686 Fe\n0.134820 0.879238 0.254294 Fe\n0.134581 0.372435 0.252347 Fe\n0.673969 0.668688 0.338387 Fe\n0.963958 0.209800 0.416676 Fe\n0.248369 0.747412 0.499576 Fe\n0.783325 0.038552 0.580829 Fe\n0.787191 0.543127 0.582915 Fe\n0.336221 0.330920 0.667319 Fe\n0.627207 0.881563 0.753552 Fe\n0.125979 0.880826 0.751635 Fe\n0.918970 0.421222 0.834670 Fe\n0.453970 0.705916 0.916034 Fe\n0.548280 0.306941 0.083183 O\n0.544345 0.778367 0.076414 O\n0.038580 0.302585 0.086832 O\n0.039357 0.780830 0.089480 O\n0.887803 0.621932 0.243502 O\n0.363647 0.625761 0.251489 O\n0.356728 0.122592 0.245497 O\n0.886823 0.127143 0.253569 O\n0.190926 0.973718 0.407314 O\n0.191062 0.433770 0.405095 O\n0.720593 0.971513 0.426371 O\n0.722785 0.459771 0.427841 O\n0.563702 0.294037 0.586842 O\n0.026824 0.291431 0.580852 O\n0.024804 0.802107 0.599512 O\n0.565338 0.795196 0.592205 O\n0.877488 0.641228 0.746477 O\n0.875795 0.107438 0.747248 O\n0.374638 0.644744 0.753867 O\n0.369045 0.098378 0.745343 O\n0.211843 0.944099 0.905581 O\n0.697230 0.942786 0.907295 O\n0.699505 0.470555 0.921780 O\n0.218664 0.467644 0.914141 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.700107452507008,
"density_atomic": 0.0920558447663549,
"volume": 456.2447947395341,
"volume_molar": 6.541834226044719,
"formula_full": "Li2 Fe16 O24",
"formula_reduced": "Li(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -327.81385281,
"energy_per_atom": -7.8050917335714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.22985281,
"band_gap": 0.8753999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 78.0001834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.918000Z",
"spacegroup": 1
}
]
}