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"id": "mp-1204211",
"created_at": "2022-09-04T14:46:42.582852Z",
"structure_string": "K4 Zr4 N12 O44\n1.0\n5.968317 0.000000 0.000000\n0.000000 9.947773 0.000000\n0.000000 9.932110 17.220063\nK Zr N O\n4 4 12 44\ndirect\n0.260651 0.677076 0.823374 K\n0.239349 0.677076 0.323374 K\n0.739349 0.322924 0.176626 K\n0.760651 0.322924 0.676626 K\n0.248471 0.066940 0.938697 Zr\n0.251529 0.066940 0.438697 Zr\n0.751529 0.933060 0.061303 Zr\n0.748471 0.933060 0.561303 Zr\n0.242228 0.350169 0.076753 N\n0.257772 0.350169 0.576753 N\n0.757772 0.649831 0.923247 N\n0.742228 0.649831 0.423247 N\n0.075052 0.350042 0.824679 N\n0.424948 0.350042 0.324679 N\n0.924948 0.649958 0.175321 N\n0.575052 0.649958 0.675321 N\n0.435326 0.037277 0.818352 N\n0.064674 0.037277 0.318352 N\n0.564674 0.962723 0.181648 N\n0.935326 0.962723 0.681648 N\n0.984886 0.906909 0.988890 O\n0.515114 0.906909 0.488890 O\n0.015114 0.093091 0.011110 O\n0.484886 0.093091 0.511110 O\n0.515742 0.109725 0.994618 O\n0.984258 0.109725 0.494618 O\n0.484258 0.890275 0.005382 O\n0.015742 0.890275 0.505382 O\n0.222198 0.338521 0.874926 O\n0.277802 0.338521 0.374926 O\n0.777802 0.661479 0.125074 O\n0.722198 0.661479 0.625074 O\n0.285626 0.943644 0.864860 O\n0.214374 0.943644 0.364860 O\n0.714374 0.056356 0.135140 O\n0.785626 0.056356 0.635140 O\n0.015525 0.220017 0.830205 O\n0.484475 0.220017 0.330205 O\n0.984475 0.779983 0.169795 O\n0.515525 0.779983 0.669795 O\n0.484011 0.152652 0.828388 O\n0.015989 0.152652 0.328388 O\n0.515989 0.847348 0.171612 O\n0.984011 0.847348 0.671612 O\n0.998388 0.475579 0.775173 O\n0.501612 0.475579 0.275173 O\n0.001612 0.524421 0.224827 O\n0.498388 0.524421 0.724827 O\n0.525883 0.018374 0.768172 O\n0.974117 0.018374 0.268172 O\n0.474117 0.981626 0.231828 O\n0.025883 0.981626 0.731828 O\n0.273634 0.380632 0.130664 O\n0.226366 0.380632 0.630664 O\n0.726366 0.619368 0.869336 O\n0.773634 0.619368 0.369336 O\n0.046542 0.334795 0.058633 O\n0.453458 0.334795 0.558633 O\n0.953458 0.665205 0.941367 O\n0.546542 0.665205 0.441367 O\n0.407398 0.334706 0.042179 O\n0.092602 0.334706 0.542179 O\n0.592602 0.665294 0.957821 O\n0.907398 0.665294 0.457821 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Zr",
"N",
"O"
],
"chemical_system": "K-N-O-Zr",
"density": 2.2630529489711653,
"density_atomic": 0.06259901353003462,
"volume": 1022.3803282346165,
"volume_molar": 9.620184760756034,
"formula_full": "K4 Zr4 N12 O44",
"formula_reduced": "KZrN3O11",
"formula_anonymous": "ABC3D11",
"energy": -447.34007828,
"energy_per_atom": -6.989688723125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.11207828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8871248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.842000Z",
"spacegroup": 14
}
]
}