Data for: Theoretical realization of two-dimensional M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) metal-organic frameworks

Published: 16 March 2019| Version 1 | DOI: 10.17632/nsb5sgm964.1
Bohayra Mortazavi,
Timon Rabczuk,
Tanveer Hussain,
Masoud Shahrokhi,
Xiaoying Zhuang


The energy minimized atomic lattices in the VASP POSCAR format and PAW potentials in the VASP POTCAR format