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Crystalline structure of the crystal. (a) Perspective view from original position. (b) Perspective view projected along the axis with the axis horizontal and the axis close to vertical. The and polyhedra are represented in black and light gray.
Energy band structure of the trigonal . The high-symmetry point , A, H, K, M, and L in the figure represent the points (0, 0, ), , , (0, 0, 0), , and , respectively.
Total DOS and PDOS of trigonal .
Anisotropic dielectric function of trigonal .
Anisotropic optical properties of the (a) absorption spectrum, (b) refractive index, (c) reflectivity, and (d) energy-loss spectrum.
Calculated and experimental lattice parameters of .
Mulliken charge population of .
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