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{
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{
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{
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"id": "mp-7461",
"created_at": "2022-09-04T14:40:31.152581Z",
"structure_string": "Hg4 S2 O8\n1.0\n4.656126 0.000000 0.000000\n0.000000 6.347959 0.000000\n0.000000 0.418395 8.674891\nHg S O\n4 2 8\ndirect\n0.071271 0.191283 0.526804 Hg\n0.071271 0.808717 0.973196 Hg\n0.928729 0.808717 0.473196 Hg\n0.928729 0.191283 0.026804 Hg\n0.428136 0.500000 0.750000 S\n0.571864 0.500000 0.250000 S\n0.768311 0.505444 0.391586 O\n0.768311 0.494556 0.108414 O\n0.231689 0.494556 0.608414 O\n0.231689 0.505444 0.891586 O\n0.404972 0.696183 0.236223 O\n0.404972 0.303817 0.263777 O\n0.595028 0.696183 0.736223 O\n0.595028 0.303817 0.763777 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"S",
"O"
],
"chemical_system": "Hg-O-S",
"density": 6.44057375251787,
"density_atomic": 0.0546015751835409,
"volume": 256.4028593120178,
"volume_molar": 11.029243643167487,
"formula_full": "Hg4 S2 O8",
"formula_reduced": "Hg2SO4",
"formula_anonymous": "AB2C4",
"energy": -67.93170552,
"energy_per_atom": -4.852264679999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.43570551999999,
"band_gap": 1.9921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022779,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.123000Z",
"spacegroup": 13
}
]
}