Usually, if there is x-ray data on single crystals, the wyckoff positions are given there. Alternatively, one can use evolutionary algorithms such as USPEX to generate stable structures but this could be time consuming.
Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, Canada On Mar 9, 2023, at 1:03 PM, sally issa <sally.is...@outlook.com> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Good morning all, Is there anyone have worked with orthorhombic cell? I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y, 3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4). With wyckoff position (4c). I don’t have idea how define y. Do you have suggestions ? Thank you _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
