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{
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{
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{
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{
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{
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{
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"structure_string": "Co6 H24 S6 O36\n1.0\n0.000000 7.633065 0.000000\n0.000000 0.000000 10.053377\n9.285098 -3.816533 0.000000\nCo H S O\n6 24 6 36\ndirect\n0.121527 0.020308 0.167078 Co\n0.878473 0.520308 0.832922 Co\n0.045551 0.520308 0.167078 Co\n0.954449 0.020308 0.832922 Co\n0.298303 0.305035 0.000000 Co\n0.701697 0.805035 0.000000 Co\n0.591072 0.353326 0.818446 H\n0.408928 0.853326 0.181554 H\n0.227374 0.853326 0.818446 H\n0.772626 0.353326 0.181554 H\n0.294058 0.059666 0.000000 H\n0.705942 0.559666 0.000000 H\n0.297722 0.020302 0.535176 H\n0.702278 0.520302 0.464824 H\n0.237454 0.520302 0.535176 H\n0.762546 0.020302 0.464824 H\n0.519435 0.323029 0.562535 H\n0.480565 0.823029 0.437465 H\n0.043100 0.823029 0.562535 H\n0.956900 0.323029 0.437465 H\n0.491777 0.477426 0.716634 H\n0.508223 0.977426 0.283366 H\n0.224857 0.977426 0.716634 H\n0.775143 0.477426 0.283366 H\n0.470560 0.047797 0.679380 H\n0.529440 0.547797 0.320620 H\n0.208820 0.547797 0.679380 H\n0.791180 0.047797 0.320620 H\n0.033575 0.808155 0.000000 H\n0.966425 0.308155 0.000000 H\n0.356587 0.292684 0.332330 S\n0.643413 0.792684 0.667670 S\n0.975743 0.792684 0.332330 S\n0.024257 0.292684 0.667670 S\n0.686487 0.122141 0.000000 S\n0.313513 0.622141 0.000000 S\n0.438891 0.298343 0.222155 O\n0.561109 0.798343 0.777845 O\n0.783263 0.798343 0.222155 O\n0.216737 0.298343 0.777845 O\n0.258226 0.417181 0.340848 O\n0.741774 0.917181 0.659152 O\n0.082622 0.917181 0.340848 O\n0.917378 0.417181 0.659152 O\n0.576422 0.999404 0.000000 O\n0.423578 0.499404 0.000000 O\n0.574130 0.243333 0.000000 O\n0.425870 0.743333 0.000000 O\n0.609292 0.418314 0.751748 O\n0.390708 0.918314 0.248252 O\n0.142456 0.918314 0.751748 O\n0.857544 0.418314 0.248252 O\n0.333229 0.055191 0.632934 O\n0.666771 0.555191 0.367066 O\n0.299705 0.555191 0.632934 O\n0.700295 0.055191 0.367066 O\n0.734943 0.127133 0.868823 O\n0.265057 0.627133 0.131177 O\n0.133880 0.627133 0.868823 O\n0.866120 0.127133 0.131177 O\n0.041264 0.386916 0.000000 O\n0.958736 0.886916 0.000000 O\n0.243039 0.172968 0.322141 O\n0.756961 0.672968 0.677859 O\n0.079102 0.672968 0.322141 O\n0.920898 0.172968 0.677859 O\n0.183404 0.109562 0.000000 O\n0.816596 0.609562 0.000000 O\n0.536115 0.284344 0.476906 O\n0.463885 0.784344 0.523094 O\n0.940791 0.784344 0.476906 O\n0.059209 0.284344 0.523094 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 2.6711373214630982,
"density_atomic": 0.10104971082989538,
"volume": 712.5205941578897,
"volume_molar": 5.959582378357841,
"formula_full": "Co6 H24 S6 O36",
"formula_reduced": "CoH4SO6",
"formula_anonymous": "ABC4D6",
"energy": -432.69408705,
"energy_per_atom": -6.009640097916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.13408705,
"band_gap": 2.8042,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.068000Z",
"spacegroup": 36
}
]
}