Data for "On the atomic structure of the β′′ precipitate by density functional theory"

The dataset contains the DFT results which is the basis for the results and discussions in the related article, "On the atomic structure of the β′′ precipitate by density functional theory". The details of the DFT calculations are written in the article.

The names of the OUTCAR files in enthalpy_study_OUTCARS.tar.gz are more or less self-explanatory, at least within the context of the journal article. The KPOINT tests have the following format for the KPOINTS "XYZ" where X is always a single digit, Y is first to get a double-digit, while Z gets a double-digit second. The max distance in reciprocal space is thus not a constant as the OUTCAR files would suggest.

The LET_DATA is the linear-elastic theory displacement-field as explained in the article for different aspect ratios of the precipitate eye structure.