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"structure_string": "Ba2 Y1 Ti2 Tl1 O7\n1.0\n3.946873 0.000000 0.000000\n0.000000 3.946873 -0.000000\n0.000000 0.000000 13.107449\nBa Y Ti Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.806837 Ba\n0.500000 0.500000 0.193196 Ba\n0.500000 0.500000 0.499995 Y\n0.000000 0.000000 0.633211 Ti\n0.000000 0.000000 0.366778 Ti\n0.000000 0.000000 0.000017 Tl\n0.000000 0.000000 0.777305 O\n0.500000 0.000000 0.610426 O\n0.000000 0.500000 0.610426 O\n0.000000 0.500000 0.389553 O\n0.500000 0.500000 0.000018 O\n0.500000 0.000000 0.389553 O\n0.000000 0.000000 0.222682 O\n",
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