Examples

The package includes a small set of example inputs that can be accessed after installation.

Access packaged examples

from findspingroup import example_path

print(example_path("0.800_MnTe.mcif"))

Example names currently bundled with the wheel

• 0.200_Mn3Sn.mcif
• 0.800_MnTe.mcif
• 1.0.48_MnSe2.mcif
• 1.237_VCl2.mcif
• 2.116_Na3Co2SbO6.mcif
• 2.35_CrSe.mcif
• 3.24_CaFe3Ti4O12.mcif
• CoNb3S6_tripleQ.mcif
• Fe.mcif
• MnO.mcif
• V2Te2O_input.mcif

Minimal example

from findspingroup import example_path, find_spin_group

path = example_path("2.35_CrSe.mcif")
result = find_spin_group(path)

print(result.index)
print(result.acc)

Quasi-2D example

V2Te2O_input.mcif is a packaged slab-style example. Quasi-2D diagnostics are requested explicitly and do not change the base 3D SSG identification:

from findspingroup import example_path, find_spin_group

path = example_path("V2Te2O_input.mcif")
result = find_spin_group(path, calculation_mode="quasi2d", vacuum_axis="c")

print(result.index)
print(result.quasi_2d["spin_splitting_2d"])
print(result.quasi_2d["generic_point_comparison"]["summary"])