Static Examples

Case studies for several materials. Each page embeds interactive trajectory and g3 viewers for every disorder regime covered.

• Copper
• Silicon
• Carbon
• Silicon dioxide
• Strontium titanate

Materials at a glance

Material	Structure	Coordination	Notes
Copper (Cu)	FCC, a = 3.615 Å	12 (close-packed)	Metallic close-packed; first-shell angles 60°, 90°, 120°, 180°.
Silicon (Si)	Diamond cubic, a = 5.431 Å	4 (tetrahedral, 109.5°)	Covalent open network; single 109.5° Si-Si-Si bond angle, sp³ throughout.
Carbon (C)	graphite + diamond blend	3 (sp²) and/or 4 (sp³)	Multi-modal phase blend; 120° (sp²) and 109.5° (sp³) coexist via per-grain composite shell target.
Silicon dioxide (SiO₂)	α-quartz reference, a = 4.913 Å	Si: 4, O: 2	Corner-sharing SiO₄ tetrahedra; only Si-O is a real chemical bond, so same-species peaks are lattice artefacts through the bridging atom.
Strontium titanate (SrTiO₃)	Cubic perovskite, a = 3.913 Å	Sr: 12, Ti: 6, O: 2	Corner-sharing TiO₆ octahedra (90° O-Ti-O, 180° Ti-O-Ti); SrO₁₂ cuboctahedron held by 12 Sr-O bond springs alone.

The silicon case walks through the six standard disorder regimes in the Supercell.PRESETS dictionary (liquid, amorphous, SRO, MRO, LRO, nanocrystalline). nanocrystalline uses a 20 Å grain size so the 40 × 40 × 40 Å cell holds roughly 8 large, well-aligned crystallites, the cleanest diamond-cubic panel of the six.