Module cell 

Unit cell definition with lattice vectors and periodic boundary conditions.

A crystallographic unit cell is defined by three lattice vectors a, b, c (or equivalently six parameters: a, b, c, α, β, γ).

Fractional ↔ Cartesian conversions: r_cart = M · r_frac where M = [a | b | c] column matrix r_frac = M⁻¹ · r_cart

Structs

CellParameters

Cell parameters in crystallographic notation (a, b, c, α, β, γ).

UnitCell

A 3D periodic unit cell defined by lattice vectors.