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"structure_string": "H48 C12 S12 N24\n1.0\n5.572585 -0.000000 0.000000\n-0.000000 7.115518 0.000000\n0.000000 0.000000 25.031811\nH C S N\n48 12 12 24\ndirect\n0.945675 0.518942 0.204158 H\n0.284048 0.402316 0.506164 H\n0.215951 0.902317 0.993836 H\n0.284048 0.402316 0.993836 H\n0.215951 0.902317 0.506164 H\n0.715951 0.597684 0.493836 H\n0.784048 0.097684 0.006164 H\n0.853982 0.785532 0.133094 H\n0.646017 0.285531 0.366906 H\n0.146018 0.214469 0.633094 H\n0.353982 0.714469 0.866906 H\n0.146018 0.214469 0.866906 H\n0.353982 0.714469 0.633094 H\n0.853982 0.785532 0.366906 H\n0.646017 0.285531 0.133094 H\n0.609433 0.680415 0.165939 H\n0.890566 0.180415 0.334061 H\n0.390566 0.319585 0.665939 H\n0.109433 0.819585 0.834061 H\n0.390566 0.319585 0.834061 H\n0.109433 0.819585 0.665939 H\n0.609433 0.680415 0.334061 H\n0.784048 0.097684 0.493836 H\n0.715951 0.597684 0.006164 H\n0.890566 0.180415 0.165939 H\n0.918050 0.733414 0.455148 H\n0.581949 0.233414 0.044852 H\n0.554323 0.018941 0.295842 H\n0.445676 0.981059 0.795842 H\n0.054324 0.481059 0.795842 H\n0.445676 0.981059 0.704158 H\n0.945675 0.518942 0.295842 H\n0.554323 0.018941 0.204158 H\n0.214341 0.497944 0.168075 H\n0.285659 0.997944 0.331925 H\n0.785658 0.502056 0.668075 H\n0.054324 0.481059 0.704158 H\n0.785658 0.502056 0.831925 H\n0.714341 0.002056 0.831925 H\n0.081950 0.266586 0.955148 H\n0.418050 0.766586 0.955148 H\n0.081950 0.266586 0.544852 H\n0.418050 0.766586 0.544852 H\n0.918050 0.733414 0.044852 H\n0.285659 0.997944 0.168075 H\n0.214341 0.497944 0.331925 H\n0.714341 0.002056 0.668075 H\n0.581949 0.233414 0.455148 H\n0.124698 0.867004 0.914882 C\n0.875301 0.132996 0.085118 C\n0.624698 0.632996 0.414882 C\n0.124698 0.867004 0.585118 C\n0.375301 0.367004 0.914882 C\n0.375301 0.367004 0.585118 C\n0.749653 0.008017 0.750000 C\n0.624698 0.632996 0.085118 C\n0.750345 0.508017 0.750000 C\n0.250346 0.991983 0.250000 C\n0.249654 0.491983 0.250000 C\n0.875301 0.132996 0.414882 C\n0.135037 0.003145 0.082276 S\n0.864962 0.996855 0.917724 S\n0.364962 0.503146 0.417724 S\n0.864962 0.996855 0.582276 S\n0.635037 0.496855 0.917724 S\n0.635037 0.496855 0.582276 S\n0.556219 0.470963 0.250000 S\n0.364962 0.503146 0.082276 S\n0.056219 0.029037 0.750000 S\n0.443780 0.529037 0.750000 S\n0.943780 0.970963 0.250000 S\n0.135037 0.003145 0.417724 S\n0.196010 0.787537 0.631190 N\n0.303989 0.287536 0.868810 N\n0.196010 0.787537 0.868810 N\n0.303989 0.287536 0.631190 N\n0.803989 0.212464 0.368810 N\n0.696010 0.712464 0.131190 N\n0.737253 0.157040 0.041964 N\n0.762746 0.657040 0.458036 N\n0.262746 0.842960 0.541964 N\n0.237253 0.342960 0.958036 N\n0.262746 0.842960 0.958036 N\n0.737253 0.157040 0.458036 N\n0.762746 0.657040 0.041964 N\n0.373383 0.998387 0.204108 N\n0.126616 0.498387 0.295891 N\n0.626616 0.001613 0.704108 N\n0.873383 0.501614 0.795891 N\n0.626616 0.001613 0.795891 N\n0.873383 0.501614 0.704108 N\n0.373383 0.998387 0.295891 N\n0.126616 0.498387 0.204108 N\n0.696010 0.712464 0.368810 N\n0.237253 0.342960 0.541964 N\n0.803989 0.212464 0.131190 N\n",
"nsites": 96,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.5281941591867592,
"density_atomic": 0.09671987771460144,
"volume": 992.5570861790619,
"volume_molar": 6.226373422193502,
"formula_full": "H48 C12 S12 N24",
"formula_reduced": "H4CSN2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 4.1276195625,
"spacegroup": 62
}
]
}