data for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy

DFT and DFPT calculations output files and phonon csv files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO and DFT-B3LYP functional and Pople basis sets in Gaussian) for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy. Python scripts for partition functions and stable isotope fractionation calculations are also included.本数据集包含Chirantan Pramanik与Itay Halevy所撰论文《碳酸钙中镁与硫酸盐杂质的从头算密度泛函理论研究及其对矿物-溶液平衡同位素分馏的影响》（原文标题：Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations）所使用的密度泛函理论（Density Functional Theory, DFT）、密度泛函微扰理论（Density Functional Perturbation Theory, DFPT）计算输出文件，以及声子csv文件。相关计算分别依托Quantum ESPRESSO与Gaussian平台完成：其中Quantum ESPRESSO端采用平面波PBE交换关联泛函与投影缀加波（Projector Augmented-Wave, PAW）赝势，Gaussian端采用DFT-B3LYP泛函与波普尔（Pople）基组。本数据集还附带用于配分函数与稳定同位素分馏计算的Python脚本。