sulphate and molybdate incorporation at calcite-water interface - ab initio molecular dynamics data

Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled<br> Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo. We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz).<br> It is not possible to share the fully dynamics trajectory, because each file is extremely large. N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.<br>本数据集包含由CP2K生成的从头算分子动力学（ab initio molecular dynamics）数据文件，关联的已发表论文题为《方解石-水界面的硫酸盐与钼酸盐掺入：来自从头算分子动力学的洞察》，作者为Scott D. Midgley、Devis Di Tommaso、Dominik Fleitmann及Ricardo Grau-Crespo。 本次提供的文件包括CP2K输入文件（.inp）、CP2K能量文件（.ener），以及模拟所得的单条几何构型快照文件（.xyz）。 由于完整动力学轨迹文件体积过大，无法共享。需注意：针对水溶液中的硫酸根离子，其.ener文件存在损坏问题，因此无法共享该能量文件，取而代之的是一个以电子伏特（eV）为单位存储分子动力学能量的.txt列表文件。