Data underlying figure 7 in paper DOI:10.1021/acs.jctc.8b0125
1. structure_list.txt contains the list of IZA structures studied
2. D_MD.dat contains directional diffusion coefficients [cm^2/s] in the three dimensions of the unit cell computed with MD. They follow the order of structure_list.txt.
3. D_kmc.dat contains directional diffusion coefficients [cm^2/s] in the three dimensions of the unit cell computed with TuTraST algorithm. They follow the order of structure_list.txt.
4. BT.dat contains directional breakthrough value [kJ/mol] in the three dimensions of the unit cell computed with TuTraST algorithm. They follow the order of structure_list.txt.
Each of the structures have a subfolder containging:
1. {name}.cif contains the unit cell atomistic structure information.
2. {name}.cube contains the energetic grid data [kcal/mol].
3. {name}.msd contains the mean square displacement data computed from the TuTraST algorithm.
4. {name}_TS.dat contains the grid coordinated of the identified transition states by the TuTraST algorithm.
5. {name}.out contains the levl-by-level TuTraST analysis output.
6. {name}_linear.png plots the msd on a linear scale in the three cell dimensions (blue=a, green=b, red=c), the dashed horizontal lines with show the color corresponding cell dimension times 1 and 2, respectively. The solid black line represents the linear polynomial fitted to the data points within these limits from which the diffusion coefficient is computed.
7. {name}_loglog.png plots the msd on a log-log scale in the three cell dimensions (blue=a, green=b, red=c), the dashed horizontal lines with show the color corresponding cell dimension times 1 and 2, respectively. The dashed black lines show a slope of 1 showing where the msd has reached the diffusive regime.