Xtallography Utilities

Documentation
Build Status

The Xtallography Utilities package defines a collection of basic types and miscellaneous utility functions that support crystallography computations. The functionality provided by this package are not intended to be comprehensive. Rather, functionality is added on an as-needed basis to support research projects.

Currently, the Xtallography Utilities provides support for:

• types for defining Bravais lattice types,

• basic unit cell computations (e.g., basis, volume, surface area),

• standardization of lattice constants for unit cells, and

• conversions between equivalent unit cells for a lattice.

Getting Started

• Add the Velexi Julia package registry.

  julia>  # Press ']' to enter the Pkg REPL mode.
  pkg> registry add https://github.com/velexi-research/JuliaRegistry.git

  Notes

  • XtallographyUtils is registered with the Velexi Julia package registry (not the General Julia package registry), so the Pkg REPL will be able to find XtallographyUtils only if the Velexi Julia package registry has been added to your Julia installation. For more information about local registries for Julia packages, LocalRegistry.jl

  • This step only needs to be performed once per Julia installation.

• Install the XtallographyUtils package via the Pkg REPL. That's it!

  julia>  # Press ']' to enter the Pkg REPL mode.
  pkg> add XtallographyUtils

Examples

• Create a unit cell object.

  julia> unit_cell = UnitCell(OrthorhombicLatticeConstants(2, 3, 4), body_centered)
  UnitCell(OrthorhombicLatticeConstants(2.0, 3.0, 4.0), BodyCentered())

• Compute basic unit cell attributes.

  julia> volume(unit_cell)
  24.0
  
  julia> surface_area(unit_cell)
  52.0
  
  julia> basis(unit_cell)
  ([2.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 4.0])

• Standardize the lattice constants for a unit cell to be consistent with IUCr conventions.

  julia> unit_cell = UnitCell(OrthorhombicLatticeConstants(4, 2, 3), primitive)
  UnitCell(OrthorhombicLatticeConstants(4.0, 2.0, 3.0), Primitive())
  
  julia> standardize(unit_cell)
  UnitCell(OrthorhombicLatticeConstants(2.0, 3.0, 4.0), Primitive())

• Compute the Delaunay reduced cell for a unit cell.

  julia> unit_cell = UnitCell(CubicLatticeConstants(4), face_centered)
  UnitCell(CubicLatticeConstants(4.0), FaceCentered())
  
  julia> r_cell = reduced_cell(unit_cell)
  UnitCell(TriclinicLatticeConstants(2.8284271247461903, 2.8284271247461903, 2.8284271247461903, 1.0471975511965974, 1.0471975511965974, 1.5707963267948966), Primitive())

• Compute the conventional cell for a unit cell.

  julia> conventional_cell(r_cell)
  UnitCell(CubicLatticeConstants(3.9999999999999982), FaceCentered())

Related Packages

There are a couple of crystallography packages in the Julia ecosystem that provide support for various crystall and lattice computations.

• Crystallography.jl and related packages

• Spglib