Cluster

Description

This specifies a cluster of sites.

If it is used to generate an orbit of clusters it also allows specifying if subcluster orbits should also be generated.

JSON Attributes List

IntegralClusterOrbitGenerator attributes:

Name	Description	Format
`coordinate_mode`	Site coordinate type	string
`sites`	Cluster sites	array of arrays
`prototype`	Alias for `sites`	array of arrays
`include_subclusters`	Option to include subclusters	bool

JSON Attributes Description

Orbit generating cluster input format:

coordinate_mode: string (optional, default="Integral")

Specifies the coordinate mode used to specify cluster sites. One of:
- "Integral": 4-index coordinate [b, i, j, k], where b=sublattice index, and i,j,k are lattice vector indices. Also accepts "INT", "INTEGRAL", or "integral".
- "Cartesian": 3-index coordinate [x, y, z] giving the site in Cartesian coordinates. Also accepts "CART", or "cartesian".
- "Direct" or "Fractional": 3-index coordinate [a, b, c], where a,b,c are multiplied by the lattice vectors to give the site coordinate in Cartesian coordinates. Also accepts "FRAC", "fractional", or "direct".
sites: array of arrays (required)

An array of coordinates of sites in the cluster.
prototype: this is an allowed alias for "sites"
include_subclusters: bool (optional, default=true)

Whether all subclusters of the specified clusters should also be included. This is not relevant for “phenomenal” and ignored if present.

Examples

Example 1) Using “Direct” coordinates

{
    "coordinate_mode" : "Direct",
    "sites" : [
        [ 0.000000000000, 0.000000000000, 0.000000000000 ],
        [ 1.000000000000, 0.000000000000, 0.000000000000 ],
        [ 2.000000000000, 0.000000000000, 0.000000000000 ],
        [ 3.000000000000, 0.000000000000, 0.000000000000 ]],
    "include_subclusters" : true
}

Example 2) Using “Integral” coordinates:

{
    "coordinate_mode" : "Integral",
    "sites" : [
        [ 0, 0, 0, 0 ],
        [ 0, 1, 0, 0 ],
        [ 1, 0, 0, 0 ]],
    "include_subclusters" : true
}

CASM