[RMCProfile-users] GASP analysis, xyz rotors

Frederick Peter Marlton fredm at inano.au.dk
Tue Jun 11 17:12:57 BST 2019

Hi all,

When using GASP to analyze polyhedral rotations, as shown in Exercise 4 in the tutorials, are the x, y and z directions the same as in the unit cell configuration? Or are they based on the bonds in the polyhedra?

If this is the case, then does this mean that for some unit cells a transformation is required such that x,y and z of the unit cell are in line with the polyhedral bonds of interest (e.g. the Ti-O oxygen bonds of the octahedra in a perovskite)?

Fred Marlton
Postdoctoral Fellow

Dept. of Chemistry & iNANO
Aarhus University | Denmark

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