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Create a supercell from a crystal structure

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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)

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.

Response includes the CIF plus lattice parameters and resolved vacuum for both the input and supercell.

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Last week we introduced a few new routes to the Materials Science API from @hermes. This work is part of a broader effort to create a suite of tools that eventually can be commanded by an AI agent for
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