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"structure_string": "Sr1 S1\n1.0\n-3.014341 -3.014341 0.000000\n-3.014341 -0.000000 -3.014341\n0.000000 -3.014341 -3.014341\nSr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 S\n",
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