SYJ

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Thanks for the response and sorry about the typo...There should be a minus for 2.071499. I'm sure that all the other parameters are the same. I'm not so sure whether...

Thanks a lot! The structures are different but I thought it wouldn't be a big problem at first. They are both rhombohedral structures with the lattice constant: (a=b=c=10.42167Ang, alpha=beta=gamma=23.1293deg) for...

That is a good point! I'll try later. Thanks!