Dear Prof,
Is it possible to specify anion order in GULP like cis-, trans, How to do it?
Some literatures say some specific materials stabilise in cis form only? How to reproduce it in GULP?
You’re inputing the coordinates of the system and so it’s in whatever conformer you input!!
Ok, if I want to give cis configuration to N in ATaO2N structure then how should I go about. Here, if I specify space group , there is an issue with electroneutrality being achieved.
If I do not give space group and specify all the wyckoff positions, I do not get the target compound ATaO2N, instead I get A4Ta4O6N6