Dear sir, I am able to do simulated annealing for organic materials as given in the tutorial example (Aminoquinoline) using rigid body. I am working on multicomponent oxides containing 4 to 5 different types of atoms. After getting the XRD data we did indexing which is a prerequisite for doing simulated annealing and able to get correct lattice parameter and space group. But I can't understand how to do MC/SA for inorganic materials. (though I am not sure about using rigid body for this kind of materials where we are more concerned about individual atoms/ions position rather molecules). I will be thankful if you kindly suggest me some ways to perform MC/SA in GSAS II, for inorganic materials so that we can predict the actual position of atoms within unit cell. Thank you Yours sincerely Angshuman Gupta PhD Indian Institute of Technology Bombay.
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