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"formula_reduced": "H4C6SO2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 5.015495923076924,
"spacegroup": 1
},
{
"id": "jvasp-104157",
"created_at": "2022-09-04T14:36:54.528764Z",
"updated_at": "2022-09-04T14:36:54.528790Z",
"structure_string": "H12 C18 S2 O2\n1.0\n5.855132 0.009787 1.920325\n4.419077 6.953526 0.221977\n0.068522 -0.110861 8.489343\nH C S O\n12 18 2 2\ndirect\n0.216220 0.420128 0.992630 H\n0.977003 0.721791 0.700205 H\n0.937899 0.439612 0.317397 H\n0.937899 0.439612 0.817397 H\n0.704531 0.736933 0.530317 H\n0.704531 0.736933 0.030317 H\n0.977004 0.721791 0.200205 H\n0.593044 0.218467 0.722530 H\n0.885126 0.233947 0.148790 H\n0.885126 0.233947 0.648790 H\n0.216219 0.420128 0.492630 H\n0.593044 0.218467 0.222530 H\n0.738625 0.230741 0.761667 C\n0.192006 0.924728 0.749562 C\n0.192006 0.924728 0.249562 C\n0.189168 0.658067 0.618719 C\n0.189168 0.658067 0.118719 C\n0.322961 0.489502 0.501941 C\n0.322962 0.489502 0.001941 C\n0.738625 0.230741 0.261667 C\n0.328060 0.746427 0.632721 C\n0.601369 0.664198 0.023588 C\n0.592934 0.410018 0.391926 C\n0.592935 0.410018 0.891926 C\n0.601369 0.664198 0.523588 C\n0.729239 0.500205 0.404181 C\n0.729239 0.500205 0.904181 C\n0.886911 0.046414 0.330650 C\n0.886912 0.046414 0.830650 C\n0.328060 0.746427 0.132721 C\n0.336822 0.018711 0.311375 S\n0.336822 0.018711 0.811374 S\n0.766393 0.002209 0.451130 O\n0.766391 0.002209 0.951131 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.56803659692538,
"density_atomic": 0.0989652756542901,
"volume": 343.55484562858504,
"volume_molar": 6.085104821045324,
"formula_full": "H12 C18 S2 O2",
"formula_reduced": "H6C9SO",
"formula_anonymous": "ABC6D9",
"energy_above_hull": 5.453828441176469,
"spacegroup": 1
}
]
}