Research data supporting "First-Principles Dynamics of the Surface Fluorination of Diamond"

The dataset contains 82 molecular dynamic trajectories (41 at 0 K and 41 at 300 K) for the interaction of molecular fluorine with a diamond surface, computed using the CASTEP computer code. Output is provided in the form of *.md and *.castep files produced by the code. The former contains position, velocity, and force data, which may be visualised using commonly available software, such as the Jmol code. The latter contains human-readable data concerning electronic spin during each trajectory, together with sufficient information about computational parameters to enable replication of the calculations. Also provided are formatted spin density files (*.den_fmt) that permit visualisation of the surface magnetic structure at selected times within selected trajectories. Please also see ReadMe file.