Si data files for Galaxy materials science tutorials

This is a training dataset for use in Galaxy materials science tutorials. These files can be used to demonstrate the AIRSS (Ab-Initio Random Structure Searching) method for finding muon stopping sites, using the UEP (Unperturbed Electrostatic Potential) technique for the optimisation stage of that method. The files included are: <strong>Si.cell:</strong> structure file containing atom locations <strong>Si.den_fmt:</strong> electron density data, generated with CASTEP <strong>Si.castep:</strong> CASTEP log file for the electron density calculation <strong>Si-muairss-uep.yaml:</strong> configuration file for the AIRSS / UEP workflow