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Stian Soiland-Reyes1
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EuroScienceGateway1
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ELIXIR1
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Eli Chadwick1
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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:
Si.cell: structure file containing atom locations Si.den_fmt: electron density data, generated with CASTEP Si.castep: CASTEP log file for the electron density calculation ...
Creators: Eli Chadwick, Muon Spectroscopy Computational Project
Submitter: Stian Soiland-Reyes