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{
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{
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"structure_string": "Cu6 B14 Br2 O26\n1.0\n0.000000 6.039796 6.039796\n6.039796 0.000000 6.039796\n6.039796 6.039796 0.000000\nCu B Br O\n6 14 2 26\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.742793 0.419069 0.419069 B\n0.919069 0.242793 0.919069 B\n0.919069 0.919069 0.919069 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.750000 B\n0.419069 0.419069 0.742793 B\n0.250000 0.250000 0.750000 B\n0.919069 0.919069 0.242793 B\n0.750000 0.250000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.419069 0.742793 0.419069 B\n0.419069 0.419069 0.419069 B\n0.242793 0.919069 0.919069 B\n0.250000 0.750000 0.250000 B\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.500000 0.500000 0.500000 O\n0.796286 0.239326 0.564071 O\n0.400317 0.796287 0.564071 O\n0.000000 0.000000 0.000000 O\n0.564071 0.796287 0.239326 O\n0.796286 0.564071 0.400317 O\n0.796286 0.400317 0.239326 O\n0.400317 0.239326 0.796286 O\n0.296286 0.064071 0.739326 O\n0.296286 0.739326 0.900317 O\n0.239326 0.400317 0.564071 O\n0.064071 0.900317 0.739326 O\n0.900317 0.296287 0.739326 O\n0.400317 0.564071 0.239326 O\n0.564071 0.239326 0.400317 O\n0.739326 0.064071 0.900317 O\n0.739326 0.900317 0.296286 O\n0.239326 0.796286 0.400317 O\n0.900317 0.064071 0.296286 O\n0.064071 0.296287 0.900317 O\n0.296286 0.900317 0.064071 O\n0.564071 0.400317 0.796286 O\n0.900317 0.739326 0.064071 O\n0.064071 0.739326 0.296286 O\n0.739326 0.296286 0.064071 O\n0.239326 0.564071 0.796286 O\n",
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"formula_full": "Cu6 B14 Br2 O26",
"formula_reduced": "Cu3B7BrO13",
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"updated_at": "2021-11-28T01:35:44.361000Z",
"spacegroup": 219
},
{
"id": "mp-977122",
"created_at": "2022-09-04T14:42:09.798342Z",
"structure_string": "Li5 Mg1\n1.0\n1.561705 -7.857905 0.000000\n1.561705 7.857905 0.000000\n0.000000 0.000000 4.978075\nLi Mg\n5 1\ndirect\n0.000833 0.999167 0.500000 Li\n0.666979 0.333021 0.500000 Li\n0.333584 0.666416 0.500000 Li\n0.555024 0.444976 0.000000 Li\n0.889088 0.110912 0.000000 Li\n0.221150 0.778850 0.000000 Mg\n",
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"elements": [
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"chemical_system": "Li-Mg",
"density": 0.8020057948320539,
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"volume": 122.17917994044608,
"volume_molar": 12.263003659045578,
"formula_full": "Li5 Mg1",
"formula_reduced": "Li5Mg",
"formula_anonymous": "AB5",
"energy": -11.20629155,
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"updated_at": "2021-11-28T01:35:41.721000Z",
"spacegroup": 38
},
{
"id": "mp-567998",
"created_at": "2022-09-04T14:42:09.799636Z",
"structure_string": "I8 Cl8\n1.0\n5.390712 0.000000 0.000000\n0.000000 11.613937 0.000000\n0.000000 4.968100 11.496663\nI Cl\n8 8\ndirect\n0.096733 0.353996 0.713686 I\n0.403267 0.853996 0.713686 I\n0.137190 0.891712 0.196205 I\n0.596733 0.146004 0.286314 I\n0.862810 0.108288 0.803795 I\n0.903267 0.646004 0.286314 I\n0.362810 0.391712 0.196205 I\n0.637190 0.608288 0.803795 I\n0.178937 0.831752 0.556206 Cl\n0.321063 0.331752 0.556206 Cl\n0.821063 0.168248 0.443794 Cl\n0.850878 0.390780 0.890693 Cl\n0.149122 0.609220 0.109307 Cl\n0.350878 0.109220 0.109307 Cl\n0.678937 0.668248 0.443794 Cl\n0.649122 0.890780 0.890693 Cl\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-I",
"density": 2.996497794750987,
"density_atomic": 0.022229136131840577,
"volume": 719.7760590022172,
"volume_molar": 27.091204643683856,
"formula_full": "I8 Cl8",
"formula_reduced": "ICl",
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"energy": -34.41304948,
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"updated_at": "2021-11-28T01:35:40.349000Z",
"spacegroup": 14
}
]
}