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"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Cl-Cu-H-N-O",
"density": 2.096099832787508,
"density_atomic": 0.0955373522979661,
"volume": 439.6186307216109,
"volume_molar": 6.303441130771431,
"formula_full": "Cu2 H24 N4 Cl8 O4",
"formula_reduced": "CuH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy_above_hull": 2.7422247723809523,
"spacegroup": 136
},
{
"id": "jvasp-112255",
"created_at": "2022-09-04T14:38:42.473249Z",
"updated_at": "2022-09-04T14:38:42.473266Z",
"structure_string": "H24 C24 O4\n1.0\n6.911908 0.000000 -0.489148\n0.000000 9.920359 0.000000\n-0.080727 0.000000 6.417969\nH C O\n24 24 4\ndirect\n0.482602 0.303152 0.971585 H\n0.252795 0.875674 0.348408 H\n0.747205 0.124326 0.651592 H\n0.747205 0.375674 0.151592 H\n0.252795 0.624326 0.848408 H\n0.181940 0.739464 0.510562 H\n0.818060 0.260536 0.489438 H\n0.181940 0.760536 0.010562 H\n0.008120 0.866092 0.418259 H\n0.991880 0.133908 0.581741 H\n0.991880 0.366092 0.081741 H\n0.008120 0.633908 0.918259 H\n0.818060 0.239464 0.989438 H\n0.891285 0.931640 0.060082 H\n0.891285 0.568360 0.560082 H\n0.108715 0.431640 0.439917 H\n0.161748 0.191759 0.276171 H\n0.838252 0.808241 0.723829 H\n0.838252 0.691759 0.223829 H\n0.161747 0.308241 0.776171 H\n0.482602 0.196848 0.471585 H\n0.517398 0.803152 0.528415 H\n0.517398 0.696848 0.028415 H\n0.108715 0.068360 0.939917 H\n0.593833 0.000163 0.055883 C\n0.406167 -0.000163 0.944117 C\n0.381911 0.573331 0.251448 C\n0.618088 0.426670 0.748552 C\n0.618089 0.073330 0.248552 C\n0.159586 0.846570 0.471267 C\n0.159586 0.653430 0.971267 C\n0.840414 0.346570 0.028733 C\n0.840414 0.153430 0.528733 C\n0.593833 0.499837 0.555883 C\n0.381911 0.926670 0.751448 C\n0.406167 0.500163 0.444117 C\n0.535245 0.641613 0.174930 C\n0.749377 0.930133 0.974189 C\n0.749377 0.569867 0.474189 C\n0.250623 0.430133 0.525811 C\n0.280897 0.138630 0.212217 C\n0.719103 0.861370 0.787783 C\n0.719103 0.638630 0.287783 C\n0.280896 0.361370 0.712217 C\n0.464755 0.141613 0.325070 C\n0.535245 0.858387 0.674930 C\n0.464754 0.358387 0.825070 C\n0.250623 0.069867 0.025811 C\n0.801906 0.070817 0.345289 O\n0.198094 0.570818 0.154711 O\n0.801906 0.429183 0.845289 O\n0.198094 0.929183 0.654711 O\n",
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"formula_full": "H24 C24 O4",
"formula_reduced": "H6C6O",
"formula_anonymous": "AB6C6",
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"spacegroup": 14
}
]
}