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{
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{
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"structure_string": "K3 Au3 C6 N6\n1.0\n9.230581 -3.538171 0.107349\n9.230581 3.538171 0.107349\n7.805051 0.000000 6.067536\nK Au C N\n3 3 6 6\ndirect\n0.657164 0.657164 0.657165 K\n0.342836 0.342836 0.342836 K\n0.000000 0.000000 0.000000 K\n-0.000000 -0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.978345 0.166634 0.562067 C\n0.562066 0.978345 0.166635 C\n0.437933 0.021654 0.833366 C\n0.021655 0.833365 0.437934 C\n0.833365 0.437934 0.021655 C\n0.166634 0.562066 0.978346 C\n0.967735 0.263444 0.598931 N\n0.736556 0.401069 0.032265 N\n0.032265 0.736556 0.401070 N\n0.401069 0.032265 0.736557 N\n0.263443 0.598930 0.967736 N\n0.598930 0.967735 0.263444 N\n",
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{
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"structure_string": "K10 Au2 I4 O4\n1.0\n5.493246 0.000000 0.000000\n0.000000 7.191259 -0.000000\n0.000000 0.000000 14.029784\nK Au I O\n10 2 4 4\ndirect\n0.500000 0.330247 0.601457 K\n0.000000 0.097263 0.761042 K\n0.000000 0.402737 0.261042 K\n0.000000 0.902737 0.238958 K\n0.500000 0.830247 0.898543 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.597264 0.738958 K\n0.500000 0.169753 0.101457 K\n0.500000 0.669753 0.398543 K\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.652706 0.145157 I\n0.500000 0.347294 0.854842 I\n0.500000 0.152706 0.354843 I\n0.500000 0.847295 0.645157 I\n0.000000 0.183860 0.110929 O\n0.000000 0.683860 0.389071 O\n0.000000 0.816140 0.889070 O\n0.000000 0.316140 0.610929 O\n",
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{
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{
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"structure_string": "K3 B6 Br1 O10\n1.0\n6.441568 -0.014474 -1.289183\n-1.569999 6.247328 -1.289183\n-0.011313 -0.014474 6.569297\nK B Br O\n3 6 1 10\ndirect\n0.071371 0.530248 0.071371 K\n0.071371 0.071371 0.530248 K\n0.530248 0.071371 0.071371 K\n0.641755 0.641755 0.380419 B\n0.641755 0.380419 0.641755 B\n0.380418 0.641755 0.641755 B\n0.519143 0.970539 0.519143 B\n0.519143 0.519143 0.970539 B\n0.970539 0.519143 0.519143 B\n0.003349 0.003349 0.003349 Br\n0.866585 0.633864 0.399491 O\n0.399491 0.866585 0.633864 O\n0.633864 0.399491 0.866585 O\n0.633864 0.866585 0.399491 O\n0.399491 0.633864 0.866585 O\n0.866585 0.399491 0.633864 O\n0.562568 0.562568 0.562568 O\n0.175461 0.507305 0.507305 O\n0.507305 0.175461 0.507305 O\n0.507304 0.507305 0.175461 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:02.915209Z",
"updated_at": "2022-09-04T14:38:02.915242Z",
"structure_string": "K3 B12 H12 I1\n1.0\n6.893244 0.002630 -0.467930\n-0.500949 6.875017 -0.467930\n0.002445 0.002630 6.909107\nK B H I\n3 12 12 1\ndirect\n0.499999 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.500000 K\n0.161347 0.876120 0.876120 B\n0.123880 0.838652 0.123880 B\n0.123879 0.123880 0.838652 B\n0.937744 0.761926 0.937745 B\n0.937744 0.937745 0.761926 B\n0.761924 0.937745 0.937745 B\n0.238074 0.062255 0.062255 B\n0.062255 0.238075 0.062255 B\n0.062255 0.062255 0.238075 B\n0.876119 0.876120 0.161348 B\n0.838652 0.123880 0.123880 B\n0.876119 0.161348 0.876120 B\n0.786437 0.786438 0.274312 H\n0.213562 0.213562 0.725688 H\n0.106876 0.407077 0.106876 H\n0.106876 0.106876 0.407077 H\n0.407077 0.106876 0.106876 H\n0.592922 0.893124 0.893124 H\n0.893123 0.592923 0.893124 H\n0.893123 0.893124 0.592923 H\n0.725688 0.213562 0.213562 H\n0.274311 0.786438 0.786438 H\n0.786437 0.274312 0.786438 H\n0.213562 0.725688 0.213562 H\n0.499999 0.500000 0.500000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"I"
],
"chemical_system": "B-H-I-K",
"density": 1.9575482184794692,
"density_atomic": 0.08550748135312572,
"volume": 327.45672725836243,
"volume_molar": 7.0428232298528135,
"formula_full": "K3 B12 H12 I1",
"formula_reduced": "K3B12H12I",
"formula_anonymous": "AB3C12D12",
"energy_above_hull": 3.718745759821428,
"spacegroup": 166
}
]
}