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"structure_string": "B1 H2\n1.0\n5.426526 0.000000 0.000000\n0.000000 2.314829 0.000000\n0.000000 0.000000 1.713042\nB H\n1 2\ndirect\n0.466602 0.000000 0.000000 B\n-0.033301 0.000000 0.784723 H\n-0.033301 0.000000 0.215275 H\n",
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