Structural and Electronic Properties of Double Wall MoSTe Nanotubes

The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA which is an open access program and can be downloaded online https://jp-minerals.org/vesta/en/. The related calculated total energy and input set parameters could be seen in the OUTCAR files.

And the band structure pdos can be obtained from vasprun by p4vasp