Crate moyo

moyo

moyo is a fast and robust crystal symmetry finder.

Using moyo

Simply add the following to your Cargo.toml file:

[dependencies]
// TODO: replace the * with the latest version
moyo = "*"

Examples

The basic usage of moyo is to create a moyo::Cell representing a crystal structure, and then create a moyo::MoyoDataset from the moyo::Cell. The moyo::MoyoDataset contains symmetry information of the input crystal structure: for example, the space group number, symmetry operations, and standardized cell.

use nalgebra::{matrix, vector, Matrix3, Vector3};
use moyo::{MoyoDataset, Cell, AngleTolerance, Setting, Lattice};

let lattice = Lattice::new(matrix![
    4.603, 0.0, 0.0;
    0.0, 4.603, 0.0;
    0.0, 0.0, 2.969;
]);
let x_4f = 0.3046;
let positions = vec![
    Vector3::new(0.0, 0.0, 0.0),                // Ti(2a)
    Vector3::new(0.5, 0.5, 0.5),                // Ti(2a)
    Vector3::new(x_4f, x_4f, 0.0),              // O(4f)
    Vector3::new(-x_4f, -x_4f, 0.0),            // O(4f)
    Vector3::new(-x_4f + 0.5, x_4f + 0.5, 0.5), // O(4f)
    Vector3::new(x_4f + 0.5, -x_4f + 0.5, 0.5), // O(4f)
];
let numbers = vec![0, 0, 1, 1, 1, 1];
let cell = Cell::new(lattice, positions, numbers);

let symprec = 1e-5;
let angle_tolerance = AngleTolerance::Default;
let setting = Setting::Standard;

let dataset = MoyoDataset::new(&cell, symprec, angle_tolerance, setting).unwrap();

assert_eq!(dataset.number, 136);  // P4_2/mnm

Features

• Support most of the symmetry search functionality in Spglib
• Primitive cell search
• Symmetry operation search
• Space-group type identification
• Wyckoff position assignment
• Crystal structure symmetrization

Re-exports

• pub use base::AngleTolerance;
• pub use base::Cell;
• pub use base::Lattice;
• pub use base::MoyoError;
• pub use base::Operations;
• pub use base::OriginShift;
• pub use base::Rotation;
• pub use base::Translation;
• pub use data::HallNumber;
• pub use data::Number;
• pub use data::Setting;

Modules

• base
• data
• identify
• math
• search
• symmetrize

Structs

• MoyoDataset
  A dataset containing symmetry information of the input crystal structure.