Data Set associated with the publication 'Signatures of Chiral Phonons in MnPS3 from first principles'

DFT_mnps3.tar.gz contains the data used for DFT calculations using Quantum Espresso e.g. structure, pseudo-potential and the band.yaml file storing the phonon calculation results with PHONOPY . DFT_U_mnps3.tar.gz contains the same using DFT+U band_dos_dft_U_soc_MnPS3.tar.gz contains the density of states and band data plotted in Fig. 2DFT_mnps3.tar.gz 包含借助Quantum Espresso开展密度泛函理论（Density Functional Theory, DFT）计算所需的各类数据，例如晶体结构文件、赝势文件，以及存储了借助PHONOPY得到的声子计算结果的band.yaml文件。DFT_U_mnps3.tar.gz 包含采用DFT+U方法完成的同类计算所需的数据。band_dos_dft_U_soc_MnPS3.tar.gz 包含用于绘制图2的态密度与能带数据。