Data to effects of isotope and chemical incoherence on self-diffusion of atoms in liquid alloys of gallium with isotopes of nickel: Experiments based on quasielastic neutron scattering versus molecular dynamics simulations

The data provided relates to a publication in Physical Review B (10.1103/PhysRevB.111.064302). The data is organized in three main directories named Experiment, MDtrajectories and Figures. The Experiment directory consists of five subdirectories, Ga9Ni_58, Ga9Ni_60, Ga9Ni_nat, Ga49Ni_58, and Ga49Ni_nat. “nat” here and everywhere else in data corresponds to the natural composition of Ni, whereas “58” and “60” indicate the particular isotopes of Ni, respectively. Moreover, “9” corresponds to 10% at of Ni, whereas “49” to 2% at. Each of these subdirectories contains three zip-compressed archives named XXX.zip, where XXX corresponds to temperature in Kelvin. Each of them contains a variable number of container files with the extension hdf. These container data files are in HDF5 format. They can be viewed with any suitable HDF5 viewer, e.g. HDF Compass https://github.com/HDFGroup/hdf-compass, or HDFView, https://www.hdfgroup.org/downloads/hdfview/ Moreover, the subdirectory Ga9Ni_58 contains a vanadium standard HDF5 file, which is also relevant for measurements in Ga9Ni_60, Ga49Ni_58, and Ga49Ni. Furthermore, Ga9Ni_nat contains Vanadium2022.zip, which is a zip-compressed archive with the vanadium files for measurements in this directory. The MDtrajectories directory contains three subdirectories, Ga9Ni_58, Ga9Ni_nat, and Ga49Ni_58, each of which contains zip-compressed archives named TrajectoriesXXX.zip, according to the corresponding temperatures. Each such archive contains ten subdirectories with the results of ten runs of simulations performed with the VASP software, https://www.vasp.at/. The trajectory files are in XDATCAR format and compressed using gzip. The Figures directory contains the figures files of the main text of the paper. They are in GRACE format (extension .agr) and can be viewed and manipulated (including extracting and saving data points) with the GRACE software. It is freely available in the latest stable version 5.1.25 from https://plasma-gate.weizmann.ac.il/Grace/ and is well documented.