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"structure_string": "Al16 Fe24 O72\n1.0\n8.556950 0.000000 0.000000\n0.000000 9.281848 0.000000\n0.000000 0.000000 15.160663\nAl Fe O\n16 24 72\ndirect\n0.334760 0.300229 0.780501 Al\n0.335196 0.303125 0.107800 Al\n0.664804 0.803125 0.892200 Al\n0.665240 0.800229 0.219499 Al\n0.834760 0.800229 0.719499 Al\n0.835196 0.803125 0.392200 Al\n0.165240 0.300229 0.280501 Al\n0.164804 0.303125 0.607800 Al\n0.338897 0.994902 0.890889 Al\n0.342711 0.997909 0.563927 Al\n0.661103 0.494902 0.109111 Al\n0.657289 0.497909 0.436073 Al\n0.842711 0.497909 0.936073 Al\n0.838897 0.494902 0.609111 Al\n0.157289 0.997909 0.063927 Al\n0.161103 0.994902 0.390889 Al\n0.489706 0.800562 0.720423 Fe\n0.485788 0.803933 0.054698 Fe\n0.480706 0.803202 0.392003 Fe\n0.514212 0.303933 0.945302 Fe\n0.510294 0.300562 0.279577 Fe\n0.519294 0.303202 0.607997 Fe\n0.989706 0.300562 0.779577 Fe\n0.980706 0.303202 0.107997 Fe\n0.985788 0.303933 0.445302 Fe\n0.019294 0.803202 0.892003 Fe\n0.010294 0.800562 0.220423 Fe\n0.014212 0.803933 0.554698 Fe\n0.347308 0.569529 0.895003 Fe\n0.348080 0.585898 0.226224 Fe\n0.346492 0.572131 0.559469 Fe\n0.651920 0.085898 0.773776 Fe\n0.652692 0.069529 0.104997 Fe\n0.653508 0.072131 0.440531 Fe\n0.846492 0.072131 0.940531 Fe\n0.848080 0.085898 0.273776 Fe\n0.847308 0.069529 0.604997 Fe\n0.151920 0.585898 0.726224 Fe\n0.153508 0.572131 0.059469 Fe\n0.152692 0.569529 0.395003 Fe\n0.326576 0.942656 0.004223 O\n0.335395 0.924771 0.342341 O\n0.353338 0.924040 0.670829 O\n0.664605 0.424771 0.657659 O\n0.673424 0.442656 0.995777 O\n0.646662 0.424040 0.329171 O\n0.853338 0.424040 0.829171 O\n0.835395 0.424771 0.157659 O\n0.826576 0.442656 0.495777 O\n0.164605 0.924771 0.842341 O\n0.146662 0.924040 0.170829 O\n0.173424 0.942656 0.504223 O\n0.336071 0.675150 0.782823 O\n0.324398 0.678368 0.110726 O\n0.329847 0.669308 0.447340 O\n0.675602 0.178368 0.889274 O\n0.663929 0.175150 0.217177 O\n0.670153 0.169308 0.552660 O\n0.836071 0.175150 0.717177 O\n0.829847 0.169308 0.052660 O\n0.824398 0.178368 0.389274 O\n0.170153 0.669308 0.947340 O\n0.163929 0.675150 0.282823 O\n0.175602 0.678368 0.610726 O\n0.351729 0.183935 0.878425 O\n0.334789 0.214279 0.221357 O\n0.336548 0.190357 0.569425 O\n0.665211 0.714279 0.778643 O\n0.648271 0.683935 0.121575 O\n0.663452 0.690357 0.430575 O\n0.836548 0.690357 0.930575 O\n0.834789 0.714279 0.278643 O\n0.851729 0.683935 0.621575 O\n0.165211 0.214279 0.721357 O\n0.163452 0.190357 0.069425 O\n0.148271 0.183935 0.378425 O\n0.494090 0.206439 0.721000 O\n0.494927 0.201870 0.054505 O\n0.501811 0.186165 0.381535 O\n0.505073 0.701870 0.945495 O\n0.505910 0.706439 0.279000 O\n0.498189 0.686165 0.618465 O\n0.994090 0.706439 0.779000 O\n0.001811 0.686165 0.118465 O\n0.994927 0.701870 0.445495 O\n0.998189 0.186165 0.881535 O\n0.005910 0.206439 0.221000 O\n0.005073 0.201870 0.554505 O\n0.340469 0.433299 0.002326 O\n0.318355 0.435021 0.318193 O\n0.320759 0.428135 0.655962 O\n0.681645 0.935021 0.681807 O\n0.659531 0.933299 0.997674 O\n0.679241 0.928135 0.344038 O\n0.820759 0.928135 0.844038 O\n0.818355 0.935021 0.181807 O\n0.840469 0.933299 0.497674 O\n0.181645 0.435021 0.818193 O\n0.179241 0.428135 0.155962 O\n0.159531 0.433299 0.502326 O\n0.998578 0.443242 0.010117 O\n0.022424 0.424226 0.343071 O\n0.008844 0.428684 0.667571 O\n0.508844 0.928684 0.832429 O\n0.522424 0.924226 0.156929 O\n0.498578 0.943242 0.489883 O\n0.977576 0.924226 0.656929 O\n0.001422 0.943242 0.989883 O\n0.991156 0.928684 0.332429 O\n0.477576 0.424226 0.843071 O\n0.491156 0.428684 0.167571 O\n0.501422 0.443242 0.510117 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.032237683433074,
"density_atomic": 0.09301358468399602,
"volume": 1204.1251864500045,
"volume_molar": 6.474474433449261,
"formula_full": "Al16 Fe24 O72",
"formula_reduced": "Al2(FeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -837.9702724900001,
"energy_per_atom": -7.481877432946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.36227249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.009557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.402000Z",
"spacegroup": 33
},
{
"id": "mp-34782",
"created_at": "2022-09-04T14:46:31.638253Z",
"structure_string": "Al12 Fe6 O24\n1.0\n5.816773 -0.005330 0.007172\n2.903736 5.045548 0.008326\n8.737968 5.054317 14.331347\nAl Fe O\n12 6 24\ndirect\n0.497727 0.496693 0.167883 Al\n0.499142 0.499105 0.333465 Al\n0.497025 0.002401 0.169119 Al\n0.003127 0.495486 0.169511 Al\n0.497572 0.501298 0.499387 Al\n0.501561 0.501460 0.664556 Al\n0.498152 0.002057 0.499113 Al\n0.500416 0.497953 0.831937 Al\n0.999622 0.502207 0.498509 Al\n0.501692 0.005105 0.831462 Al\n0.007159 0.499007 0.831693 Al\n0.878636 0.877320 0.955373 Al\n0.128105 0.127331 0.042653 Fe\n0.121013 0.123305 0.377281 Fe\n0.127091 0.125249 0.707275 Fe\n0.879337 0.879126 0.287515 Fe\n0.871218 0.872389 0.626511 Fe\n0.498324 0.497229 0.002540 Fe\n0.243478 0.243738 0.101868 O\n0.263749 0.261258 0.238600 O\n0.247560 0.708392 0.098263 O\n0.710191 0.245794 0.099055 O\n0.303756 0.731849 0.244412 O\n0.262845 0.265916 0.422786 O\n0.732155 0.303355 0.244743 O\n0.261075 0.267150 0.567813 O\n0.265442 0.702346 0.421540 O\n0.749164 0.749085 0.083997 O\n0.699723 0.266249 0.422911 O\n0.732160 0.731033 0.245202 O\n0.292939 0.734120 0.578558 O\n0.269476 0.266930 0.753575 O\n0.732574 0.295635 0.578107 O\n0.732622 0.735596 0.431331 O\n0.266712 0.263332 0.901003 O\n0.271261 0.702185 0.753201 O\n0.703983 0.270404 0.752359 O\n0.735812 0.737775 0.576699 O\n0.263086 0.759528 0.906237 O\n0.759133 0.262470 0.906932 O\n0.731916 0.729376 0.770049 O\n0.762268 0.761762 0.904978 O\n",
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"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Al-Fe-O",
"density": 4.119351321977705,
"density_atomic": 0.09991111761331056,
"volume": 420.37363812257655,
"volume_molar": 6.027498144208233,
"formula_full": "Al12 Fe6 O24",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -335.85423643,
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"updated_at": "2021-11-28T01:37:34.167000Z",
"spacegroup": 8
}
]
}