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"structure_string": "Th3 S1\n1.0\n-2.343033 2.343033 5.082573\n2.343033 -2.343033 5.082573\n2.343033 2.343033 -5.082573\nTh S\n3 1\ndirect\n0.749999 0.250000 0.499999 Th\n0.250000 0.749999 0.499999 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 S\n",
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{
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{
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