This file describes the contents of the tarballs and lists compatible versions of the software that they relate to.

Structures.tar.gz
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The tarball contains a directory 'Structures', with representative CASTEP input files for the four systems studied, labeled 'ch4', 'nh3', h2o', and 'hf'. The structures correspond to those relaxed using the PBE+TS functional.


Software versions
-----------------

- CASTEP input files are compatible with CASTEP version 7.0 and later.
  For information on how to obtain a copy of CASTEP visit:
    http://www.castep.org

- The vibrational calculations were performed using the CAESAR research code.
  For more information, email bm418 at cam dot ac dot uk