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"structure_string": "Ba1 Y1 Cu2 O5\n1.0\n3.889982 0.000000 -0.000000\n0.000000 3.889982 0.000000\n-0.000000 0.000000 7.529714\nBa Y Cu O\n1 1 2 5\ndirect\n0.000000 0.000000 0.965321 Ba\n0.000000 0.000000 0.465322 Y\n0.500000 0.500000 0.696634 Cu\n0.500000 0.500000 0.234012 Cu\n0.000000 0.500000 0.652323 O\n0.500000 0.000000 0.652323 O\n0.000000 0.500000 0.278328 O\n0.500000 0.000000 0.278328 O\n0.500000 0.500000 0.965323 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cu",
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],
"chemical_system": "Ba-Cu-O-Y",
"density": 6.315184190853861,
"density_atomic": 0.07898940550127392,
"volume": 113.93933076069106,
"volume_molar": 7.623985421567551,
"formula_full": "Ba1 Y1 Cu2 O5",
"formula_reduced": "BaYCu2O5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.5899844244444448,
"spacegroup": 123
},
{
"id": "jvasp-10687",
"created_at": "2022-09-04T14:37:06.542649Z",
"updated_at": "2022-09-04T14:37:06.542678Z",
"structure_string": "Ba2 Ga2 B2 O6 F4\n1.0\n2.464748 -4.269068 -0.000000\n2.464748 4.269068 0.000000\n0.000000 0.000000 9.624282\nBa Ga B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333333 0.750000 Ga\n0.333333 0.666668 0.250000 Ga\n0.333333 0.666668 0.750000 B\n0.666668 0.333333 0.250000 B\n0.066326 0.375080 0.750000 O\n0.308754 0.933675 0.750000 O\n0.375080 0.308754 0.250000 O\n0.691247 0.066326 0.250000 O\n0.624921 0.691247 0.750000 O\n0.933675 0.624921 0.250000 O\n0.666668 0.333333 0.957016 F\n0.333333 0.666668 0.457016 F\n0.666668 0.333333 0.542984 F\n0.333333 0.666668 0.042984 F\n",
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"formula_full": "Ba2 Ga2 B2 O6 F4",
"formula_reduced": "BaGaBO3F2",
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}
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}