[Wien] How to generate the C19 structure (alpha-Sm)?

Michael Fischer dommiguel at gmx.de
Mon Dec 17 15:21:39 CET 2007


Hello,

did you correctly transform your lattice parameters from rhombohedral 
to hexagonal by applying the transformations given in the User's Guide, 
page 40 (in the version of November 2007)?
Remember that the atomic coordinates, on the other hand, must be 
supplied in rhombohedral setting. A position like (0, 0 2/9) looks 
quite bizarre to me, what is the actual coordinate in the original 
structure?

Greetings
Michael



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