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{
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.394000Z",
"spacegroup": 58
},
{
"id": "mp-1211399",
"created_at": "2022-09-04T14:48:21.135579Z",
"structure_string": "K2 P2 H8 O8\n1.0\n-4.992161 4.992161 3.501049\n4.992161 -4.992161 3.501049\n4.992161 4.992161 -3.501049\nK P H O\n2 2 8 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.221845 0.028462 0.512999 H\n0.515463 0.708846 0.487001 H\n0.291154 0.778155 0.806617 H\n0.734537 0.721538 0.693383 H\n0.971538 0.484537 0.193383 H\n0.028155 0.041154 0.306617 H\n0.278462 0.971845 0.012999 H\n0.958846 0.265463 0.987001 H\n0.330703 0.038953 0.611259 O\n0.427695 0.719444 0.388741 O\n0.280556 0.669297 0.708251 O\n0.822305 0.711047 0.791749 O\n0.961047 0.572305 0.291749 O\n0.919297 0.030556 0.208251 O\n0.288953 0.080703 0.111259 O\n0.969444 0.177695 0.888741 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 1.3141407934694331,
"density_atomic": 0.05730528132770351,
"volume": 349.00797163229794,
"volume_molar": 10.508875657658928,
"formula_full": "K2 P2 H8 O8",
"formula_reduced": "KP(HO)4",
"formula_anonymous": "ABC4D4",
"energy": -103.15025776,
"energy_per_atom": -5.157512888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.65425776,
"band_gap": 1.4875999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.938000Z",
"spacegroup": 122
}
]
}