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"structure_string": "Ba1 I1\n1.0\n5.922878 -0.000000 0.000000\n-2.961439 5.129362 -0.000000\n-0.000000 0.000000 4.429938\nBa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666666 0.000000 I\n",
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