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 Maltsev

Description

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

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