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The automatic routine yielded in the case of the monoclinic structure for Tl1 a radius of 4.13 for Tl1, 4.02 for Tl2, 2.74 for Te, 1.58 for O1, 1.59 for O2, and 1.57 Å for O3. For the orthorhombic structure radii of 3.83 for Tl1, 3.99 for Tl2, 2.60 for Te, 1.70 for O1, 1.89 for O2, and 1.79 Å for O3 were generated. The muffin tin radii for the empty spheres ranged from ∼2 to ∼1 Å. Special care was taken to choose comparable ASA radii for both structures to allow for a better comparison.
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The automatic routine yielded in the case of the monoclinic structure for Tl1 a radius of 4.13 for Tl1, 4.02 for Tl2, 2.74 for Te, 1.58 for O1, 1.59 for O2, and 1.57 Å for O3. For the orthorhombic structure radii of 3.83 for Tl1, 3.99 for Tl2, 2.60 for Te, 1.70 for O1, 1.89 for O2, and 1.79 Å for O3 were generated. The muffin tin radii for the empty spheres ranged from ∼2 to ∼1 Å. Special care was taken to choose comparable ASA radii for both structures to allow for a better comparison.
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