The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 5500 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation

DataCite Commons2020-08-26 更新40

计算材料科学

第一性原理模拟

This is pslibrary ver.1.0.0 based on "SUGGESTED PSEUDOPOTENTIALS". Pseudopotentials were generated with q-e-qe-6.3. Pseudopotentials for versions other than pslibrary ver.1.0.0 were obtained from THEO

Zenodo2025-06-26 更新20

JARVIS-DFT Finite Difference Elastic Constants (JVASP-12330 to JVASP-14180)

弹性计算

第一性原理模拟

Contains input/output files for finite difference method based elastic calculations in the JARVIS-DFT.

Figshare2020-06-08 更新10