Hello, I'd like to model the band structure of anatase titania, but I'm having more difficulty than I expected just finding the coordinates for the atoms in the unit cell. So far I've only been able to find out that it has some type of tetragonal or body centered tetragonal structure with a = 3.785A and c=9.514A. Can anyone help me fill in the rest of what I need to enter the structure into QE so I can get a good visual of it in XCrysDen? Or for future reference, does anyone know of any resources, online or otherwise, of the crystal structures of some common compounds such as this?
Thank you very much, Luke Thulin
