Many thanks for your answer few days ago. I have some follow-up questions.
Regarding the first point of our previous conversation, I intend to try the MPComplete service, sticking to primitive cells with size and symmetry that already have been calculated and exist in your data basis (such as Al2InN3) but with altered stoichiometry ratio(s). Would a row of such variations over existing compounds be eligible for calculation?
When you mention that one could make partially disordered structures and then use one of many ordering algorithms to enumerate orderings and compute their properties
directly or via pymatgen, could you be more specific? I am not familiar with pymatgen, how easy/intuitive is to use it?
Regarding the “Interface Reactions” app. This app certainly provides diversity of interesting possibilities. I read the documentation, but I still have some questions: Is there any universal definition/expression for the chemical potential variable “myu” as used? Is “myu” always the chemical potential (as usually defined in chemical physics) of the open element? Can I use “Interface Reactions” app to examine interface of two solids, e.g., InN and AlN, exposed to N2 (if yes, how I can determine the “myu” say at known temp and pressure)? What if open element is gas phase atomic Indium? Should I take the chemical potential of In? How can I account for the temp.?
Thanks again for your kind help.