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"structure_string": "H12 C12 S2 O2\n1.0\n5.634312 -0.096339 1.126032\n0.299914 6.939423 2.038735\n-0.077969 -0.046931 7.495953\nH C S O\n12 12 2 2\ndirect\n0.672919 0.037573 0.794543 H\n0.235380 0.246518 0.427980 H\n0.400974 0.125525 0.088380 H\n0.565298 0.053390 0.431010 H\n0.749747 0.316428 0.359996 H\n0.831053 0.249832 0.942855 H\n0.309512 0.225343 0.800862 H\n0.058321 0.570691 0.814978 H\n0.070114 0.385240 0.572602 H\n0.152175 0.301199 0.113690 H\n0.984153 0.942703 0.747450 H\n0.974210 0.641971 0.268192 H\n0.647844 0.773221 0.383333 C\n0.246439 0.318793 0.537694 C\n0.339652 0.275966 0.065168 C\n0.709726 0.966574 0.367878 C\n0.796267 0.914539 0.799449 C\n0.721890 0.732336 0.864144 C\n0.667443 0.450359 0.384908 C\n0.497275 0.418559 0.992436 C\n0.789203 0.622678 0.336070 C\n0.867983 0.559496 0.865050 C\n0.749916 0.393417 0.931098 C\n0.431340 0.469474 0.466415 C\n0.424839 0.666382 0.959780 S\n0.363385 0.699177 0.483168 S\n0.905307 0.036423 0.293388 O\n0.301358 0.168726 0.696505 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"S",
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],
"chemical_system": "C-H-O-S",
"density": 1.4231428286332208,
"density_atomic": 0.09509328391784197,
"volume": 294.4477133021428,
"volume_molar": 6.332877057020101,
"formula_full": "H12 C12 S2 O2",
"formula_reduced": "H6C6SO",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 4.934181678571429,
"spacegroup": 1
},
{
"id": "jvasp-18997",
"created_at": "2022-09-04T14:37:06.686243Z",
"updated_at": "2022-09-04T14:37:06.686268Z",
"structure_string": "Si12 N16\n1.0\n3.908563 -6.769829 -0.000000\n3.908563 6.769829 0.000000\n0.000000 -0.000000 5.665578\nSi N\n12 16\ndirect\n0.512141 0.430209 0.660078 Si\n0.832719 0.746557 0.953138 Si\n0.253443 0.086164 0.953138 Si\n0.746557 0.832719 0.453138 Si\n0.086164 0.253443 0.453138 Si\n0.167280 0.913836 0.453138 Si\n0.913836 0.167280 0.953138 Si\n0.081932 0.569791 0.160078 Si\n0.430209 0.512141 0.160078 Si\n0.918067 0.487858 0.660078 Si\n0.569791 0.081932 0.660078 Si\n0.487858 0.918067 0.160078 Si\n0.685096 0.681530 0.699384 N\n0.333333 0.666667 0.104635 N\n0.666667 0.333333 0.604636 N\n0.681530 0.685096 0.199384 N\n0.314903 0.996434 0.199384 N\n0.003566 0.318470 0.199384 N\n0.996434 0.314903 0.699384 N\n0.045541 0.655573 0.432903 N\n0.389968 0.344427 0.932904 N\n0.655573 0.045541 0.932904 N\n0.954458 0.610031 0.932904 N\n0.344427 0.389968 0.432903 N\n0.000000 0.000000 0.453955 N\n0.610031 0.954458 0.432903 N\n0.318470 0.003566 0.699384 N\n0.000000 0.000000 0.953955 N\n",
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"elements": [
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],
"chemical_system": "N-Si",
"density": 3.1077496648394893,
"density_atomic": 0.09338755329024687,
"volume": 299.8258227515234,
"volume_molar": 6.44854752890173,
"formula_full": "Si12 N16",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy_above_hull": 4.722522685714285,
"spacegroup": 159
}
]
}