Graphite intercalated alkali alloys

Published: 09-04-2019| Version 1 | DOI: 10.17632/f9nwfkz3wn.1
Haibo Guo


This data set contains all input files for execution of VASP (Vienna Ab-initio Simulation Package) program, and major output files. The systems are {A(1-x) B(x) C6} and {A(1-x) B(x) C8}, where A-B are Li-Na, Li-K, and Na-K.


Steps to reproduce

The files are organized by directories, each directory storing input files for one execution of the VASP program. You will have to copy vdw_kernel.bindat to the directory, otherwise the VASP program will regenerate this file and this takes a long time.