Dataset: Structural modifications of grain boundaries due to vacancy segregation

This is a dataset of ab-initio grain-boundary segregation energies of lattice vacancies in tungsten. The files contain data of two different coverages, where SC1 the higher coverage. Each file is a csv table. The first three columns contain specifications of the segregation position (site index and structure index). Column ESEG contains the segregation enery. Columns "C_ii" contain the calculated stresses after structure relaxation. Columns "SLAB_H_SEG" gives the height of the structure (z-direction). Colum "Voronoi_Vol" is the Voronoi volume of the site. Following 120*3 colums "Xi;Yi;Zi" contain the 120 nearest neighbours to the segregation site.