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{
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{
"id": "mp-1204623",
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{
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{
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"structure_string": "H12 S4 O16 F4\n1.0\n6.539087 0.000000 0.000000\n0.000000 7.697721 0.000000\n0.000000 0.000000 8.203970\nH S O F\n12 4 16 4\ndirect\n0.250000 0.920076 0.731610 H\n0.750000 0.079924 0.268390 H\n0.750000 0.420076 0.768390 H\n0.250000 0.579924 0.231610 H\n0.620141 0.187183 0.415019 H\n0.120141 0.812817 0.584981 H\n0.379859 0.687183 0.084981 H\n0.879859 0.312817 0.915019 H\n0.620141 0.312817 0.915019 H\n0.120141 0.687183 0.084981 H\n0.379859 0.812817 0.584981 H\n0.879859 0.187183 0.415019 H\n0.250000 0.192604 0.013350 S\n0.750000 0.807396 0.986650 S\n0.750000 0.692604 0.486650 S\n0.250000 0.307396 0.513350 S\n0.435860 0.295989 0.028390 O\n0.935860 0.795989 0.471610 O\n0.064140 0.295989 0.028390 O\n0.564140 0.704011 0.971610 O\n0.250000 0.439380 0.388480 O\n0.750000 0.560620 0.611520 O\n0.750000 0.939380 0.111520 O\n0.250000 0.060620 0.888480 O\n0.250000 0.680952 0.155239 O\n0.750000 0.319048 0.844761 O\n0.750000 0.180952 0.344761 O\n0.250000 0.819048 0.655239 O\n0.564140 0.795989 0.471610 O\n0.064140 0.204011 0.528390 O\n0.435860 0.204011 0.528390 O\n0.935860 0.704011 0.971610 O\n0.250000 0.082754 0.180621 F\n0.750000 0.917246 0.819379 F\n0.750000 0.582754 0.319379 F\n0.250000 0.417246 0.680621 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-O-S",
"density": 1.8993273721499806,
"density_atomic": 0.08717644512275256,
"volume": 412.95558621722466,
"volume_molar": 6.907990743967896,
"formula_full": "H12 S4 O16 F4",
"formula_reduced": "H3SO4F",
"formula_anonymous": "ABC3D4",
"energy": -202.28198076,
"energy_per_atom": -5.6189439100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.44198076,
"band_gap": 5.4991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.829000Z",
"spacegroup": 62
}
]
}