New promising class of anode materials for Ca-ion battery: Polyaromatic hydrocarbons
Published: 11 September 2023| Version 2 | DOI: 10.17632/7zn82588ry.2
Contributor:
Alexey MaltsevDescription
Data for the New promising class of anode materials for Ca-ion battery: Polyaromatic hydrocarbons (CONTCARS, INCARS, KPOINTS)
Files
Steps to reproduce
One can use CONTCAR, INCAR and KPOINTS files to reproduce optimization, scf, dos and bader charge calculations in VASP code. One should use their own POTCAR files.
Institutions
Skolkovo Institute of Science and Technology
Categories
Materials Science, Computational Chemistry