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.

本数据集关联发表于《Physical Review B》的论文（DOI: 10.1103/PhysRevB.111.064302）。数据集分为三个主要目录：Experiment、MDtrajectories与Figures，目录名保留原文。

Experiment目录包含五个子目录：Ga9Ni_58、Ga9Ni_60、Ga9Ni_nat、Ga49Ni_58及Ga49Ni_nat。此处及数据集中其他位置的"nat"指代镍的天然同位素丰度组成，"58"与"60"分别对应镍的特定同位素；"9"表示镍的原子百分比为10%，"49"则表示镍的原子百分比为2%。每个子目录均包含三个以XXX.zip命名的压缩归档文件，其中XXX为以开尔文（Kelvin）为单位的温度值。每个归档文件内含若干扩展名为hdf的容器文件，此类数据容器采用HDF5（Hierarchical Data Format 5）格式，可通过任意兼容的HDF5查看器读取，例如HDF Compass（https://github.com/HDFGroup/hdf-compass）与HDFView（https://www.hdfgroup.org/downloads/hdfview/）。

子目录Ga9Ni_58包含钒标准HDF5文件，该文件同样适用于Ga9Ni_60、Ga49Ni_58及Ga49Ni_nat目录下的测量数据。此外，Ga9Ni_nat目录内含Vanadium2022.zip，该压缩归档包含对应本目录测量所需的钒相关数据文件。

MDtrajectories目录包含三个子目录：Ga9Ni_58、Ga9Ni_nat及Ga49Ni_58。每个子目录均包含以TrajectoriesXXX.zip命名的压缩归档文件，其中XXX对应温度值。每个归档文件内含十个子目录，分别对应使用VASP软件（https://www.vasp.at/）完成的十次模拟运行结果。轨迹文件采用XDATCAR格式，并通过gzip进行压缩。

Figures目录包含论文正文所需的图表文件，格式为GRACE格式（文件扩展名为.agr），可通过GRACE软件查看、编辑（包括提取并保存数据点）。该软件最新稳定版本为5.1.25，可从https://plasma-gate.weizmann.ac.il/Grace/ 免费获取，且拥有完善的官方文档。