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{
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{
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{
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"id": "mp-707816",
"created_at": "2022-09-04T14:40:53.411364Z",
"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.732567 0.000000 0.000000\n-0.532954 7.563445 0.000000\n-2.287773 -1.642228 8.826192\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.225830 0.379142 0.906554 H\n0.774170 0.620858 0.093446 H\n0.488504 0.427307 0.770294 H\n0.511496 0.572693 0.229706 H\n0.288297 0.169892 0.910845 H\n0.711703 0.830108 0.089155 H\n0.571899 0.916916 0.726119 H\n0.428101 0.083084 0.273881 H\n0.787899 0.441824 0.624970 H\n0.212101 0.558176 0.375030 H\n0.576494 0.170942 0.742432 C\n0.423506 0.829058 0.257568 C\n0.748083 0.183109 0.618897 S\n0.251917 0.816891 0.381103 S\n0.472886 0.305011 0.801123 N\n0.527114 0.694989 0.198877 N\n0.363654 0.299059 0.921018 N\n0.636346 0.700941 0.078982 N\n0.028660 0.694688 0.752595 Cl\n0.971340 0.305312 0.247405 Cl\n0.014399 0.641767 0.896480 O\n0.985601 0.358233 0.103520 O\n0.533151 0.016998 0.793710 O\n0.466849 0.983002 0.206290 O\n0.788831 0.581896 0.623094 O\n0.211169 0.418104 0.376906 O\n0.242973 0.634984 0.708388 O\n0.757027 0.365016 0.291612 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.5324170199759284,
"density_atomic": 0.07316710443407039,
"volume": 382.6856374401192,
"volume_molar": 8.230667055338298,
"formula_full": "H10 C2 S2 N4 Cl2 O8",
"formula_reduced": "H5CSN2ClO4",
"formula_anonymous": "ABCD2E4F5",
"energy": -151.04695428,
"energy_per_atom": -5.394534081428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.10095428,
"band_gap": 2.4905,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.417000Z",
"spacegroup": 2
}
]
}