Dataset for 'Isotopic Fractionation of Silicon in upper-mantle minerals by force constant method and first-principles calculations'

This dataset contains the .cif files of minerals, the input files for DFT calculations, and the calculated phonon density of states of each mineral.本数据集收录各类矿物的.cif格式文件（晶体信息文件，Crystallographic Information File）、密度泛函理论（Density Functional Theory，DFT）计算所需的输入文件，以及每种矿物经计算得到的声子态密度（Phonon Density of States）。