This folder contains data files for GASP simulations of the sodalite framework in the following forms:
Purely siliceous sodalite framework (Si_SOD)
Aluminosilicate sodalite framework, modelled using tetrahedral constraints at Al centres (Tet_Al), containing subfolders for an empty framework (SiAl_SOD), sodium hydroxide sodalite (NaOH_SOD), and sodium bromide sodalite (NaBr_SOD).
Aluminosilicate sodalite framework, modelled using bar Al-O constraints at Al centres (Bar_Al), containing subfolders for an empty framework (SiAl_SOD), sodium hydroxide sodalite (NaOH_SOD), and sodium bromide sodalite (NaBr_SOD).
A doubled cell of sodium bromide zeolite (SodNaBrDoubleCell), used for checking steric effects when the unit cell became small under compression.
Files for the goosecreekite structure (Goosecreekite).
Cell parameters versus pressure for sodalite under compression (Experimental).

GASP code if free for academics, please write to Dr. Stephen Wells on s.a.wells@bath.ac.uk