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"structure_string": "Ti1 I2\n1.0\n4.060880 0.000000 0.000000\n-2.030440 3.516826 0.000000\n0.000000 0.000000 6.849849\nTi I\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333334 0.666667 0.247345 I\n0.666667 0.333334 0.752655 I\n",
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{
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{
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{
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