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Materials Science API
Expand a crystal structure into a supercell and return a CIF file.
Size
size: presets 2x2x2, 3x3x3, 4x4x4 (bulk) or 2x2x1, 3x3x1, 4x4x1 (in-plane / 2D).
dimensions: custom [nx, ny, nz] (overrides size). Use e.g. [5, 5, 1] for monolayers like MoS2.
Vacuum (2D / slabs)
vacuum: minimum total vacuum in Å along vacuum_axis (default axis 2 = c). Expands the cell if needed and centers the slab. Typical values: 15–20 Å.
Does not extract a monolayer from bulk; pads whatever layers are already in the cell.
Limits: each dimension 1–20; result capped at 2000 atoms.
Magnetic moments: magCIF _atom_site_moment values are tiled with the supercell and written back. Ordinary CIFs are unchanged.
Response includes the CIF plus lattice parameters and resolved vacuum for both the input and supercell.
Rejects CIFs with overlapping atoms unless bypass_cif_health_screen is set.
Execution
Usage
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