Struct spglib::dataset::Dataset

pub struct Dataset {
    pub spacegroup_number: i32,
    pub hall_number: i32,
    pub international_symbol: String,
    pub hall_symbol: String,
    pub choice: String,
    pub transformation_matrix: [[f64; 3]; 3],
    pub origin_shift: [f64; 3],
    pub n_operations: i32,
    pub rotations: Box<[[[i32; 3]; 3]]>,
    pub translations: Box<[[f64; 3]]>,
    pub n_atoms: i32,
    pub wyckoffs: Box<[i32]>,
    pub site_symmetry_symbols: Box<[String]>,
    pub equivalent_atoms: Box<[i32]>,
    pub mapping_to_primitive: Box<[i32]>,
    pub n_std_atoms: i32,
    pub std_lattice: [[f64; 3]; 3],
    pub std_types: Box<[i32]>,
    pub std_positions: Box<[[f64; 3]]>,
    pub std_rotation_matrix: [[f64; 3]; 3],
    pub std_mapping_to_primitive: Box<[i32]>,
    pub pointgroup_symbol: String,
}

A database of crystallographic information for a given structure

Fields

spacegroup_number: i32

The space group type number defined in International Tables for Crystallography

hall_number: i32

The serial number from 1 to 530

international_symbol: String

The full Hermann-Mauguin notation

hall_symbol: String

The hall symbol

choice: String

The information on unique axis, setting, or cell choices

transformation_matrix: [[f64; 3]; 3]

The result of space-group-type matching under a set of unique axis, setting, and cell choices. For more detail: https://atztogo.github.io/spglib/definition.html#transformation-matrix-boldsymbol-p-and-origin-shift-boldsymbol-p

origin_shift: [f64; 3]

The result of space-group-type matching under a set of unique axis, setting, and cell choices. For more detail: https://atztogo.github.io/spglib/definition.html#transformation-matrix-boldsymbol-p-and-origin-shift-boldsymbol-p

n_operations: i32

The number of symmetry operations

rotations: Box<[[[i32; 3]; 3]]>

The rotation symmetry operations

translations: Box<[[f64; 3]]>

The translation symmetry operations

n_atoms: i32

The number of atoms in the input cell

wyckoffs: Box<[i32]>

The wyckoff letters encoded as integer numbers

site_symmetry_symbols: Box<[String]>

Site symmetry symbols for a given space group type

equivalent_atoms: Box<[i32]>

The mapping table from the atomic indices of the input cell to the atomic indices of symmetrically independent atoms

mapping_to_primitive: Box<[i32]>

The atomic indices in the primitive cell of the input structure

n_std_atoms: i32

Number of atoms in the standardized cell after idealization

std_lattice: [[f64; 3]; 3]

Lattice of the standardized cell after idealization

std_types: Box<[i32]>

Types in the standardized cell after idealization

std_positions: Box<[[f64; 3]]>

Positions in the standardized cell after idealization

std_rotation_matrix: [[f64; 3]; 3]

Rotation matrix which rotates the cell structure from the pre idealization state to the post idealized state

std_mapping_to_primitive: Box<[i32]>

The atomic indices in the primitive cell of the standardized crystal structure where the same number represents the same atom in the primitive cell

pointgroup_symbol: String

The symbol of the crystallographic point group in Hermann-Mauguin notation

Methods

impl Dataset

pub fn new(cell: &mut Cell, symprec: f64) -> Dataset

Returns the dataset for a given cell

Examples

Get the dataset for a BCC cell

let dataset = Dataset::new(&mut bcc_cell, 1e-5);
assert_eq!(
    dataset.hall_number,
    529
);

pub fn with_hall_number(
    cell: &mut Cell,
    hall_number: i32,
    symprec: f64
) -> Dataset

Returns the dataset for a given cell with a known hall number

Trait Implementations

impl Clone for Dataset

fn clone(&self) -> Dataset

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Dataset

fn fmt(&self, f: &mut Formatter) -> Result

Formats the value using the given formatter.