pub struct Dataset {Show 24 fields
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,
}Expand description
Container for a structure’s crystallographic properties.
Fields§
§spacegroup_number: i32The space group type number defined in International Tables for Crystallography.
hall_number: i32The serial number from 1-530.
international_symbol: StringThe full Hermann-Mauguin notation.
hall_symbol: StringThe hall symbol.
choice: StringThe 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: i32The number of symmetry operations.
rotations: Vec<[[i32; 3]; 3]>The rotation symmetry operations.
translations: Vec<[f64; 3]>The translation symmetry operations.
n_atoms: i32The 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: i32Number 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: StringThe symbol of the crystallographic point group in Hermann-Mauguin notation.
Implementations§
Source§impl Dataset
impl Dataset
Sourcepub fn new(cell: &mut Cell, symprec: f64) -> 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);