| Popis: |
This dataset contains the following structures, that are used in: K. Almeida, K.L. Chagoya, A. Felix, T. Jiang, D. Le, T.B. Rawal, P.E. Evans, M. Wurch, K. Yamaguchi, P.A. Dowben, L. Bartels, T.S. Rahman, and R.G. Blair, "Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica," Journal of Physics: Condensed Matter (2021). DOI:10.1088/1361-648X/ac40ad 1. Au13-MoS2.extxyz 2. CO.extxyz 3. H2.extxyz 4. CH3.extxyz 5. CH3CO.extxyz 6. CH3CHO.extxyz 7. CH3+CO_CH3CO_IS.extxyz 8. CH3+CO_CH3CO_TS.extxyz 9. CH3+CO_CH3CO_FS.extxyz 10. CH3CO+H_CH3CHO_IS.extxyz 11. CH3CO+H_CH3CHO_TS.extxyz 12. CH3CO+H_CH3CHO_FS.extxyz #File format All data ara written in extxyz, which includes coordinates of atoms, dimension of supercell, force components acting on each atom, total energy. Instruction on reading the data can be found at https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz #Other files get_energy.py: reproducing computational data reported in the paper. POTCAR: Potential files used in the calculations. |
