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"id": "mp-505401",
"created_at": "2022-09-04T14:42:39.622241Z",
"structure_string": "K4 Mn4 H8 O4 F16\n1.0\n3.182622 6.923711 0.000000\n-3.182622 6.923711 0.000000\n0.000000 2.572810 10.413837\nK Mn H O F\n4 4 8 4 16\ndirect\n0.181198 0.660880 0.443832 K\n0.339120 0.818802 0.056168 K\n0.818802 0.339120 0.556168 K\n0.660880 0.181198 0.943832 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.756805 0.243195 0.250000 Mn\n0.243195 0.756805 0.750000 Mn\n0.266531 0.092140 0.304914 H\n0.907860 0.733469 0.195086 H\n0.733469 0.907860 0.695086 H\n0.092140 0.266531 0.804914 H\n0.400797 0.192721 0.255538 H\n0.807279 0.599203 0.244462 H\n0.599203 0.807279 0.744462 H\n0.192721 0.400797 0.755538 H\n0.412742 0.062428 0.308690 O\n0.937572 0.587258 0.191310 O\n0.587258 0.937572 0.691310 O\n0.062428 0.412742 0.808690 O\n0.644914 0.154294 0.437699 F\n0.845706 0.355086 0.062301 F\n0.355086 0.845706 0.562301 F\n0.154294 0.644914 0.937699 F\n0.783543 0.717948 0.462287 F\n0.282052 0.216457 0.037713 F\n0.216457 0.282052 0.537713 F\n0.717948 0.783543 0.962287 F\n0.901649 0.960453 0.183566 F\n0.039547 0.098351 0.316434 F\n0.098351 0.039547 0.816434 F\n0.960453 0.901649 0.683566 F\n0.471287 0.379722 0.191375 F\n0.620278 0.528713 0.308625 F\n0.528713 0.620278 0.808625 F\n0.379722 0.471287 0.691375 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mn-O",
"density": 2.721489509136497,
"density_atomic": 0.07844002745541659,
"volume": 458.9493549127265,
"volume_molar": 7.677382269432323,
"formula_full": "K4 Mn4 H8 O4 F16",
"formula_reduced": "KMnH2OF4",
"formula_anonymous": "ABCD2E4",
"energy": -204.40352539,
"energy_per_atom": -5.677875705277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.59152539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.228000Z",
"spacegroup": 15
}
]
}