Silicon

Silicon (diamond cubic, a = 5.431 Å) has 4-fold tetrahedral coordination with a single Si-Si-Si bond angle of 109.5°. It is the reference case for the six disorder regimes.

Overview¶

All six regimes at 40 × 40 × 40 Å, rotating in sync. Drag any panel to orbit manually.

g(r) per regime overlaid on a single axis. The dropdown below the plot switches species pair; the legend identifies each curve by the regime it was measured from:

Reference crystal¶

from ase.build import bulk
atoms = bulk('Si', 'diamond', a=5.431)

Disorder regimes¶

Click any regime for the full interactive trajectory viewer and g3 distribution.

Preset summary¶

liquid and nanocrystalline keep the library atomode.Supercell.PRESETS defaults; the in-between regimes use explicit per-cell parameters tuned so the polyhedron count walks a clear ladder from disordered (liquid → ~110 tetrahedra detected at the polyhedra-detector tolerances bond_length_tol=0.10, angle_tol_deg=18) through to crystalline (NC → ~1300).