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"structure_string": "K1 Ba1 Tl1\n1.0\n0.000000 4.139642 4.139642\n4.139642 -0.000000 4.139642\n4.139642 4.139642 -0.000000\nK Ba Tl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tl\n",
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