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{
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{
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{
"id": "mp-863766",
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"structure_string": "Fe32 O35\n1.0\n3.099521 0.000000 0.000000\n-1.542853 13.322440 0.000000\n-1.483260 -5.045356 17.734012\nFe O\n32 35\ndirect\n0.007942 0.013929 0.000834 Fe\n0.222089 0.301580 0.132664 Fe\n0.198160 0.387463 0.001409 Fe\n0.857124 0.428108 0.281821 Fe\n0.793037 0.598891 0.001746 Fe\n0.830613 0.513728 0.143436 Fe\n0.466913 0.647384 0.286105 Fe\n0.484534 0.543660 0.424820 Fe\n0.444700 0.726238 0.152929 Fe\n0.399224 0.800530 0.001504 Fe\n0.104930 0.645207 0.571915 Fe\n0.023477 0.916789 0.140905 Fe\n0.084092 0.743599 0.431822 Fe\n0.625347 0.113988 0.146874 Fe\n0.705881 0.855130 0.569453 Fe\n0.670688 0.931630 0.418010 Fe\n0.652989 0.014208 0.284374 Fe\n0.255377 0.229664 0.286923 Fe\n0.361167 0.883897 0.857830 Fe\n0.317292 0.057490 0.569048 Fe\n0.284042 0.143057 0.428690 Fe\n0.750116 0.772899 0.714697 Fe\n0.942501 0.169972 0.712103 Fe\n0.914415 0.272466 0.572283 Fe\n0.893530 0.349073 0.436987 Fe\n0.977953 0.091841 0.866057 Fe\n0.338519 0.973244 0.713980 Fe\n0.549236 0.369237 0.713665 Fe\n0.567660 0.287301 0.855752 Fe\n0.179161 0.488797 0.857004 Fe\n0.774661 0.686580 0.858059 Fe\n0.129017 0.563172 0.705068 Fe\n0.101275 0.145829 0.079554 O\n0.748151 0.278476 0.216249 O\n0.723601 0.368844 0.077161 O\n0.375741 0.389568 0.358981 O\n0.345290 0.478034 0.209193 O\n0.314817 0.549967 0.074035 O\n0.992146 0.509681 0.484141 O\n0.973763 0.576883 0.357356 O\n0.934317 0.658895 0.207142 O\n0.918769 0.751327 0.067327 O\n0.580287 0.691139 0.499422 O\n0.582230 0.776931 0.370203 O\n0.528651 0.959608 0.061733 O\n0.522774 0.880571 0.200332 O\n0.214036 0.804627 0.641529 O\n0.189975 0.905322 0.505145 O\n0.179555 0.998742 0.363362 O\n0.159452 0.078401 0.217670 O\n0.836923 0.935924 0.788866 O\n0.844262 0.009497 0.645700 O\n0.774316 0.184152 0.363533 O\n0.795604 0.105237 0.495373 O\n0.403044 0.208008 0.642192 O\n0.477431 0.137373 0.788015 O\n0.388565 0.288477 0.494617 O\n0.481647 0.038450 0.933977 O\n0.053048 0.412898 0.655066 O\n0.082106 0.252475 0.914123 O\n0.040708 0.328469 0.789259 O\n0.635783 0.532692 0.781606 O\n0.629840 0.609918 0.650558 O\n0.698174 0.442074 0.924212 O\n0.272226 0.720929 0.781857 O\n0.266910 0.645076 0.926992 O\n0.884474 0.849963 0.929846 O\n",
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{
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"formula_full": "Ba4 H8 Pd4 N16 O36",
"formula_reduced": "BaH2PdN4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -444.93417758,
"energy_per_atom": -6.543149670294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.20217758,
"band_gap": 2.0568,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2352537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.120000Z",
"spacegroup": 14
}
]
}