Fig. 6: Flowchart of the CASHgen program.
The flowchart outlines the steps for constructing a C-A-S-H supercell. First, building blocks are generated based on input parameters, and the required number of aluminum atoms is calculated. The program then checks if sufficient building blocks are available to build the supercell. If not, new building blocks are generated using Gaussian sampling, ensuring compliance with Al content and coordination requirements. Next, the total charge is checked for neutrality, and the incorporation of sufficient water molecules is confirmed. If all criteria are met, water molecules are added, block coordinates are randomized, and the supercell is assembled and exported as data files. The right side of the figure illustrates this process. The right side of the figure visually depicts the composition and assembly process of different atomic blocks, including C-A-S-H and C-S-H building blocks. Water molecules are incorporated into these blocks to form the complete supercell structure.
