Re: [Wien] Fwd: Query regarding the structure generation

2021-01-30 Thread Peter Blaha
As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb and Rb occupation due to disorder. In a simulation, you cannot have "mixed positions (or high symmetry, but you must lower the symmetry. To create such a structure, enter all position as usually, but for the mixed

[Wien] Fwd: Query regarding the structure generation

2021-01-30 Thread Subhasis Panda
Dear experts, I was trying to generate the structure for Rb6Pb5Cl16. It consists of atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 (4e), Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space group is P4/mbm. If I generate this structure with this information I am