lowest_uc_compatible_SG: Space group compatible with given cell

In cry: Statistics for Structural Crystallography

Space group compatible with given cell

Description

This function returns the space group, among those compatible with the given unit cell, with the lowest symmetry group number.

Usage

lowest_uc_compatible_SG(uc)

Arguments

uc	An object of class 'unit_cell'.

Details

A given unit cell is compatible with several symmetries. For example, a cell with different sides and different angles, also different from 90 degrees, is compatible with the triclinic lattice system, which corresponds to space groups P1 and P -1. A cell with different sides, alpha = 90, gamma=90 and beta different from 90, is compatible with the monoclinic lattice system, which corresponds to space groups from number 3 ("P 1 2 1") to number 15 (C 1 2/c 1"). In the first case this function returns "P 1", while in the second case it returns "P 1 2 1".

Value

csym An object of class 'cryst_symm', corresponding to the selected, lowest symmetry.

Examples

# Monoclinic cell
uc <- unit_cell(10,20,15,90,110,90)

# The selected space group is "P 1 2 1"
csym <- lowest_uc_compatible_SG(uc)
print(csym)

cry documentation built on Oct. 10, 2022, 9:06 a.m.