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"structure_string": "In1 S1\n1.0\n4.503598 -0.000000 -0.000000\n-2.251799 3.900230 -0.000000\n-0.000000 -0.000000 3.872596\nIn S\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.333332 0.666666 0.000000 S\n",
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