Data underlying the publication "Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness"

Raw data used to generate the structures of the low-OH coverage amorphous silica models. The data set includes the dry structures structures derived from the force-field “melt-and-quench” simulations, the saturated structures with the optimization trajectories calculated on the DFTB level and calculated phonon modes for the selected subset of surfaces. Also, this dataset includes the code used to saturate the surfaces.

用于生成低羟基覆盖度无定形二氧化硅模型结构的原始数据。本数据集包含通过力场“熔融-淬火”模拟得到的干态结构、经密度泛函紧束缚（DFTB）级别计算得到优化轨迹的饱和结构，以及针对选定表面子集计算得到的声子模式。此外，本数据集还包含用于表面饱和处理的代码。