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{
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{
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"structure_string": "H24 C12 S4 N8 O8\n1.0\n11.256637 0.000000 0.000000\n0.000000 5.587053 0.000000\n-8.915838 0.000000 12.430089\nH C S N O\n24 12 4 8 8\ndirect\n0.385291 0.625708 0.068496 H\n0.385291 0.874292 0.568496 H\n0.614709 0.374292 0.931504 H\n0.614709 0.125708 0.431504 H\n0.472328 0.776082 0.016877 H\n0.472328 0.723918 0.516877 H\n0.527672 0.223918 0.983123 H\n0.527672 0.276082 0.483123 H\n0.284003 0.164354 0.130736 H\n0.284003 0.335646 0.630736 H\n0.715997 0.835646 0.869264 H\n0.715997 0.664354 0.369264 H\n0.016812 0.541020 0.128215 H\n0.016812 0.958980 0.628215 H\n0.983188 0.458980 0.871785 H\n0.983188 0.041020 0.371785 H\n0.029146 0.670875 0.240281 H\n0.029146 0.829125 0.740281 H\n0.970854 0.329125 0.759719 H\n0.970854 0.170875 0.259719 H\n0.183211 0.514182 0.261897 H\n0.183211 0.985818 0.761897 H\n0.816789 0.485818 0.738103 H\n0.816789 0.014182 0.238103 H\n0.089609 0.628734 0.206321 C\n0.089609 0.871266 0.706321 C\n0.910391 0.371266 0.793679 C\n0.910391 0.128734 0.293679 C\n0.383489 0.994441 0.070273 C\n0.383489 0.505559 0.570273 C\n0.616511 0.005559 0.929727 C\n0.616511 0.494441 0.429727 C\n0.248625 0.806992 0.138872 C\n0.248625 0.693008 0.638872 C\n0.751375 0.193008 0.861128 C\n0.751375 0.306992 0.361128 C\n0.151288 0.910902 0.190610 S\n0.151288 0.589098 0.690610 S\n0.848712 0.089098 0.809390 S\n0.848712 0.410902 0.309390 S\n0.416403 0.779271 0.050650 N\n0.416403 0.720729 0.550650 N\n0.583597 0.220729 0.949350 N\n0.583597 0.279271 0.449350 N\n0.304984 0.996120 0.116508 N\n0.304984 0.503880 0.616508 N\n0.695016 0.003880 0.883492 N\n0.695016 0.496120 0.383492 N\n0.416540 0.190133 0.050798 O\n0.416540 0.309867 0.550798 O\n0.583460 0.809867 0.949202 O\n0.583460 0.690133 0.449202 O\n0.261826 0.593638 0.124962 O\n0.261826 0.906362 0.624962 O\n0.738174 0.406362 0.875038 O\n0.738174 0.093638 0.375038 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.1398731972896274,
"density_atomic": 0.07163451688002309,
"volume": 781.7460414201086,
"volume_molar": 8.406758392865505,
"formula_full": "H24 C12 S4 N8 O8",
"formula_reduced": "H6C3S(NO)2",
"formula_anonymous": "AB2C2D3E6",
"energy": -349.95631578,
"energy_per_atom": -6.2492199246428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.56031578,
"band_gap": 4.263999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2412074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.364000Z",
"spacegroup": 14
}
]
}