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"id": "mp-1224019",
"created_at": "2022-09-04T14:41:18.452778Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n4.849834 0.000000 -0.277872\n0.000000 8.454551 0.000000\n-0.080535 0.000000 11.036427\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.509957 0.397474 0.829832 K\n0.490043 0.897474 0.670168 K\n0.497093 0.605315 0.167206 K\n0.502907 0.105315 0.332794 K\n0.499180 0.498152 0.500340 Fe\n0.500820 0.998152 0.999660 Fe\n0.982896 0.737305 0.414636 P\n0.017104 0.237305 0.085364 P\n0.016116 0.256637 0.582790 P\n0.983884 0.756637 0.917210 P\n0.947051 0.843423 0.229996 H\n0.052949 0.343423 0.270004 H\n0.049379 0.157392 0.769214 H\n0.950621 0.657392 0.730786 H\n0.981078 0.986645 0.496947 H\n0.018922 0.486645 0.003053 H\n0.762567 0.610082 0.392023 O\n0.237433 0.110082 0.107977 O\n0.236761 0.385716 0.604582 O\n0.763239 0.885716 0.895418 O\n0.091540 0.791427 0.286782 O\n0.908460 0.291427 0.213218 O\n0.906728 0.210602 0.713078 O\n0.093272 0.710602 0.786922 O\n0.241962 0.689862 0.491380 O\n0.758038 0.189862 0.008620 O\n0.755225 0.309615 0.507993 O\n0.244775 0.809615 0.992007 O\n0.842212 0.885556 0.470640 O\n0.157788 0.385556 0.029360 O\n0.143168 0.106977 0.528369 O\n0.856832 0.606977 0.971631 O\n0.318164 0.408818 0.348261 F\n0.681836 0.908818 0.151739 F\n0.677708 0.592902 0.649616 F\n0.322292 0.092902 0.850384 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 2.679868874591912,
"density_atomic": 0.07958627855388768,
"volume": 452.33928076715495,
"volume_molar": 7.566807833491577,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -234.51712718,
"energy_per_atom": -6.5143646438888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.16512718,
"band_gap": 2.9297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9977051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.412000Z",
"spacegroup": 4
}
]
}