All DataHub services will be unavailable starting at 12:00 PM PST this Thursday. Please delay any usage planned for that day until the following Friday. Thank you for your understanding.
Core structures of the edge dislocation with an Al, Ca, Mn, or Sn solute at different sites in the core. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There is also a text file containing the DFT-computed interaction energies between the dislocation and a Ca solute at the different sites, and a script that compute these energies from the raw DFT output.