First-principles calculations of equilibrium isotope fractionation of Cl, Ca, and O in apatites and amphiboles

Data package associated with the manuscript “First-principles calculations of equilibrium isotope fractionation of Cl, Ca, and O in apatites and amphiboles”. The data include the calculated crystal data and phonon frequencies for all the minerals investigated in the present study.

本数据集关联于学术论文《磷灰石与角闪石中氯（Cl）、钙（Ca）、氧（O）平衡同位素分馏的第一性原理计算（First-principles calculations）》。该数据集包含本研究中考察的全部矿物的计算晶体数据与声子频率。