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"structure_string": "Nd1 H2\n1.0\n3.367214 -0.000000 1.944062\n1.122404 3.174641 1.944062\n-0.000000 0.000000 3.888124\nNd H\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.749998 0.750000 0.749999 H\n0.249999 0.250000 0.250000 H\n",
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