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{
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{
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{
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{
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{
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9892118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.669000Z",
"spacegroup": 58
},
{
"id": "mp-559464",
"created_at": "2022-09-04T14:39:57.751738Z",
"structure_string": "K16 Fe16 O32\n1.0\n5.712023 0.000000 0.000000\n0.000000 11.433567 0.000000\n0.000000 0.000000 16.270394\nK Fe O\n16 16 32\ndirect\n0.191875 0.733438 0.815966 K\n0.752168 0.491364 0.561324 K\n0.808125 0.233438 0.684034 K\n0.247832 0.991364 0.938676 K\n0.252168 0.491364 0.938676 K\n0.308125 0.266562 0.315966 K\n0.191875 0.766562 0.315966 K\n0.252168 0.008636 0.438676 K\n0.308125 0.233438 0.815966 K\n0.247832 0.508636 0.438676 K\n0.752168 0.008636 0.061324 K\n0.691875 0.766562 0.184034 K\n0.808125 0.266562 0.184034 K\n0.691875 0.733438 0.684034 K\n0.747832 0.508636 0.061324 K\n0.747832 0.991364 0.561324 K\n0.253174 0.989587 0.689200 Fe\n0.211847 0.733753 0.564533 Fe\n0.746826 0.010413 0.310800 Fe\n0.788153 0.266247 0.435467 Fe\n0.746826 0.489587 0.810800 Fe\n0.753174 0.510413 0.310800 Fe\n0.753174 0.989587 0.810800 Fe\n0.711847 0.733753 0.935467 Fe\n0.288153 0.233753 0.564533 Fe\n0.253174 0.510413 0.189200 Fe\n0.211847 0.766247 0.064533 Fe\n0.788153 0.233753 0.935467 Fe\n0.711847 0.766247 0.435467 Fe\n0.288153 0.266247 0.064533 Fe\n0.246826 0.010413 0.189200 Fe\n0.246826 0.489587 0.689200 Fe\n0.163400 0.085287 0.597949 O\n0.336600 0.914713 0.097949 O\n0.073239 0.023216 0.785353 O\n0.793499 0.170612 0.339715 O\n0.904175 0.791998 0.022168 O\n0.706501 0.670612 0.339715 O\n0.663400 0.414713 0.402051 O\n0.426761 0.523216 0.785353 O\n0.595825 0.291998 0.022168 O\n0.426761 0.976784 0.285353 O\n0.573239 0.476784 0.214647 O\n0.926761 0.523216 0.714647 O\n0.926761 0.976784 0.214647 O\n0.293499 0.170612 0.160285 O\n0.793499 0.329388 0.839715 O\n0.206501 0.670612 0.160285 O\n0.073239 0.476784 0.285353 O\n0.095825 0.291998 0.477832 O\n0.595825 0.208002 0.522168 O\n0.336600 0.585287 0.597949 O\n0.663400 0.085287 0.902051 O\n0.206501 0.829388 0.660285 O\n0.836600 0.585287 0.902051 O\n0.904175 0.708002 0.522168 O\n0.706501 0.829388 0.839715 O\n0.836600 0.914713 0.402051 O\n0.573239 0.023216 0.714647 O\n0.404175 0.708002 0.977832 O\n0.293499 0.329388 0.660285 O\n0.404175 0.791998 0.477832 O\n0.095825 0.208002 0.977832 O\n0.163400 0.414713 0.097949 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 3.1739859523967686,
"density_atomic": 0.060229632823788036,
"volume": 1062.5998698554715,
"volume_molar": 9.998634355980204,
"formula_full": "K16 Fe16 O32",
"formula_reduced": "KFeO2",
"formula_anonymous": "ABC2",
"energy": -422.79585261,
"energy_per_atom": -6.60618519703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.71585261,
"band_gap": 2.1388000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0010979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.915000Z",
"spacegroup": 61
}
]
}