Structural and Electronic Properties of Double Wall MoSTe Nanotubes

<i>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</i> <i>https://jp-minerals.org/vesta/en/</i><i>. The related calculated total energy and input set parameters could be seen in the OUTCAR files.</i><i>And the band structure pdos can be obtained from vasprun by p4vasp</i>

本数据集包含CONTCAR文件中的全部弛豫结构，可通过开源可视化程序VESTA进行可视化，该程序可通过在线地址https://jp-minerals.org/vesta/en/ 下载。相关的计算总能量与输入集参数可在OUTCAR文件中查阅。此外，可通过p4vasp工具从vasprun文件中获取能带结构与投影态密度（PDOS, Projected Density of States）。