Data supporting "Molecules with dipoles in periodic boundary conditions in a tetragonal cell"
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Description
All data for above paper. Contains Castep input and output files, and python scripts for calculating Ewald energies with their outputs. Also contains the figures from the paper. See the README.txt file for more information.
Version
Software / Usage instructions
Castep required for re-running Castep calculations.
Python3 and pymatgen for Ewald calcs.
See paper for links.
Keywords
Castep, Ewald sums
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Sponsorship
Engineering and Physical Sciences Research Council (EP/P034616/1)