sulphate and molybdate incorporation at calcite-water interface - ab initio molecular dynamics data

Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled
Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo.

We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz).
It is not possible to share the fully dynamics trajectory, because each file is extremely large.

N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.