Calculate Supercell Expansion Factors

Computes the number of unit cell repetitions required in each direction (a, b, c) to encompass a sphere of a given radius.

Usage

calculate_expansion_factors(unit_cell_metrics, radius)

Arguments

unit_cell_metrics

A data.table with cell parameters.

radius

Numeric. The cutoff radius (e.g., 13.0 for Voronoi).

Value

A named numeric vector c(a=..., b=..., c=...).

See also

Other coordinate processors: apply_symmetry_operations(), expand_transformed_coords()

Examples

uc <- data.table::data.table(`_cell_length_a` = 10, `_cell_length_b` = 10,
                             `_cell_length_c` = 10, `_cell_angle_alpha` = 90,
                             `_cell_angle_beta` = 90, `_cell_angle_gamma` = 90)
calculate_expansion_factors(uc, radius = 13.0)
#> a b c 
#> 2 2 2