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: Vec<[[i32; 3]; 3]>,
    pub translations: Vec<[f64; 3]>,
    pub n_atoms: i32,
    pub wyckoffs: Vec<i32>,
    pub site_symmetry_symbols: Vec<String>,
    pub equivalent_atoms: Vec<i32>,
    pub crystallographic_orbits: Vec<i32>,
    pub primitive_lattice: [[f64; 3]; 3],
    pub mapping_to_primitive: Vec<i32>,
    pub n_std_atoms: i32,
    pub std_lattice: [[f64; 3]; 3],
    pub std_types: Vec<i32>,
    pub std_positions: Vec<[f64; 3]>,
    pub std_rotation_matrix: [[f64; 3]; 3],
    pub std_mapping_to_primitive: Vec<i32>,
    pub pointgroup_symbol: String,
}

Container for a structure's crystallographic properties.

Fields

spacegroup_number: i32

The space group type number defined in International Tables for Crystallography.

hall_number: i32

The serial number from 1-530.

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://spglib.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://spglib.github.io/spglib/definition.html#transformation-matrix-boldsymbol-p-and-origin-shift-boldsymbol-p

n_operations: i32

The number of symmetry operations.

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

The rotation symmetry operations.

translations: Vec<[f64; 3]>

The translation symmetry operations.

n_atoms: i32

The number of atoms in the input cell.

wyckoffs: Vec<i32>

The wyckoff letters encoded as integer numbers.

site_symmetry_symbols: Vec<String>

Site symmetry symbols for a given space group type.

equivalent_atoms: Vec<i32>

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

crystallographic_orbits: Vec<i32>

This is almost equivalent to equivalent_atoms. But symmetry of the primitive cell is used to determine the symmetrically equivalent atoms.

primitive_lattice: [[f64; 3]; 3]

Non-standardized basis vectors of a primitive cell in the input cell.

mapping_to_primitive: Vec<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: Vec<i32>

Types in the standardized cell after idealization.

std_positions: Vec<[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: Vec<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.

Implementations

impl Dataset

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

Returns the dataset for a given cell.

Example

Get the dataset for a BCC cell.

use spglib::cell::Cell;
use spglib::dataset::Dataset;

let lattice = [[4., 0., 0.], [0., 4., 0.], [0., 0., 4.]];
let positions = [[0., 0., 0.], [0.5, 0.5, 0.5]];
let types = [1, 1];
let mut bcc_cell = Cell::new(&lattice, &positions, &types);
let dataset = Dataset::new(&mut bcc_cell, 1e-5);
assert_eq!(dataset.hall_number, 529);

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.

impl TryFrom<*mut SpglibDataset> for Dataset

type Error = SpglibError

The type returned in the event of a conversion error.

fn try_from(value: *mut SpglibDataset) -> Result<Self, Self::Error>

Performs the conversion.