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Hello, This is a sequel to my previous topic about single-crystal rotations. My follow-up question is whether we can simulate twinned crystals. From what I understand, for multi-component systems, the fitted variables for each component must be entered into the Sys structures. However, the molecular...

Thanks a lot!

Yes, I get it better now.

I guess this is a two-stage question 1. The first relates to the crystal symmetry and the number of different paramagnetic centres per unit cell. E.g., in my case, in a triclinic P-1 crystal, there are two symmetry related molecules (x,y,z and -x-y-z). However, how do I instruct Easyspin that the in...