What exactly does the

**SpacegroupAnalyzer**(struct)**.get_point_group_operations()**

return? I would expect simply a list of point group SymmOps, once per inequivalent operation, such that taking an arbitrary (low-symmetry) vector would generate all symmetry-equivalent copies of that vector, one entry per copy. This does not seem to be the case:

First, it seems to return the same operation multiple times - specifically, if I take a supercell, it seems to repeat each operation N times, where N is the number of primitive cells in a supercell.

Second, it seems to return operations that do not seem to be a part of the space group: for example, for the following structure (just an artificial arrangement of atoms created to illustrate the point):

A : 4.0 0.0 0.0

B : 0.0 4.0 0.0

C : 0.0 0.0 3.0

PeriodicSite: O (1.0000, 1.0000, 1.3500) [0.2500, 0.2500, 0.4500]

PeriodicSite: O (1.0000, 3.0000, 1.6500) [0.2500, 0.7500, 0.5500]

PeriodicSite: O (3.0000, 1.0000, 1.6500) [0.7500, 0.2500, 0.5500]

PeriodicSite: O (3.0000, 3.0000, 1.3500) [0.7500, 0.7500, 0.4500]

it claims that the point group contains

Rot:

[[ 1. 0. 0.]

[ 0. 1. 0.]

[ 0. 0. -1.]]

tau

[ 0. 0. 0.]

â€“ I am having difficulty seeing how the point group may contain this element?