TY - DATA T1 - Data underlying the publication "Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness" PY - 2025/07/03 AU - Mas Klein AU - Evgeny Pidko AU - Alexander Kolganov UR - DO - 10.4121/b8b88018-26a2-41cf-b5cc-10627cb94c05.v1 KW - Amorphous silicon dioxide KW - Molecular dynamics KW - Surface chemistry KW - Semi-empirical DFT KW - Computational chemistry N2 -

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.

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