CELSLC - Input > Dr. Probe / Documentation / CELSLC

 

Required input data for phase grating calculations with CELSLC is an atomic structure model in form of a super-cell containing atomic sites. The atomic structure data can be supplied either in form of a CEL file or a CIF file. Such files contain information about the dimension of the super-cell, involved atom types, atomic coordinates within the super-cell, site occupancies, and the strength of thermal vibrations. The latter is accepted in terms of isotropic B_iso or U_iso values.

 

Last update: May 18, 2021    contact    disclaimer(de)