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{
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{
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"structure_string": "K1 Ca3\n1.0\n5.506469 -0.000000 3.179161\n1.835490 5.191548 3.179161\n-0.000000 -0.000000 6.358322\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.500000 0.500000 0.500000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ca"
],
"chemical_system": "Ca-K",
"density": 1.4555942543179294,
"density_atomic": 0.022006318849295662,
"volume": 181.76597491806425,
"volume_molar": 27.36550715838031,
"formula_full": "K1 Ca3",
"formula_reduced": "KCa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104142",
"created_at": "2022-09-04T14:36:38.147126Z",
"updated_at": "2022-09-04T14:36:38.147149Z",
"structure_string": "H14 C16 S2 N2\n1.0\n5.738730 0.142826 -0.098870\n3.242388 5.728443 -0.495043\n0.421540 0.286616 10.477452\nH C S N\n14 16 2 2\ndirect\n0.727713 0.687038 0.010094 H\n0.442421 0.028115 0.700425 H\n0.942424 0.028114 0.200425 H\n0.376320 0.384775 0.673072 H\n0.649712 0.500642 0.386292 H\n0.149713 0.500642 0.886292 H\n0.792649 0.205103 0.551518 H\n0.876321 0.384775 0.173073 H\n0.086270 0.777567 0.319392 H\n0.586270 0.777567 0.819391 H\n-0.006468 0.603156 0.233134 H\n0.493531 0.603157 0.733134 H\n0.227713 0.687038 0.510094 H\n0.292649 0.205101 0.051519 H\n0.096883 0.275620 0.622075 C\n0.210470 0.418072 0.612215 C\n0.710469 0.418075 0.112214 C\n0.127753 0.585170 0.520330 C\n0.627757 0.585169 0.020332 C\n0.924479 0.735063 0.314262 C\n0.424480 0.735062 0.814263 C\n0.596885 0.275617 0.122076 C\n0.303329 0.482158 0.951695 C\n0.432569 0.611863 0.934141 C\n0.882487 0.315091 0.545216 C\n0.382488 0.315095 0.045215 C\n0.803330 0.482161 0.451693 C\n0.669903 0.952067 0.271126 C\n0.169902 0.952068 0.771126 C\n0.932569 0.611861 0.434142 C\n0.354535 0.017255 0.305605 S\n0.854535 0.017255 0.805605 S\n0.741312 0.079166 0.198738 N\n0.241316 0.079164 0.698739 N\n",
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"elements": [
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],
"chemical_system": "C-H-N-S",
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"formula_full": "H14 C16 S2 N2",
"formula_reduced": "H7C8SN",
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}
]
}