Data for: Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: a computational investigation

Raw research data accompanying manuscript "Molybdenum and sulphur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: a computational investigation": OUTCAR files generated by the VASP code for each of the solid structures considered in the paper.

与学术论文《碳酸钙矿物中作为含氧阴离子替位杂质的钼与硫掺杂：一项计算研究》配套的原始研究数据：包含本文所考察的全部固体结构对应的、由VASP代码生成的OUTCAR文件。