pyxtal.plane module

Crystal plane class

pyxtal.plane.get_dspacing(inv_matrix, hkl)[source]
pyxtal.plane.has_reduction(hkl)[source]
class pyxtal.plane.plane(hkl, cell_reciprocal, separation=None)[source]

Bases: object

This simplest possible plane object

class pyxtal.plane.planes(extent=6, d_min=1.5, cp_factor=0.5)[source]

Bases: object

A database class to process crystal data.

Parameters:

  • db_name (str) – *.db format from ASE database

  • d_min (float) – Minimum layer spacing

  • cp_factor (float) – Threshold to skip non-close packed planes

find_unique_separations(groups, d)[source]
gather(planes, tol=-0.1)[source]
get_cp_factor(hkl)[source]
get_separation(hkl)[source]

Compute the separation for the given hkl plane.

Parameters:

hkl (array_like) – Three Miller indices [h,k,l] defining the crystallographic plane.

Returns:

Contains (hkl, d_spacing, separations) where:

  • hkl : original Miller indices

  • d_spacing : interplanar spacing

  • separations : list of unique slab separations

Return type:

tuple

get_structure_factor(hkl)[source]
group_slabs(slabs, tol)[source]
search_close_packing_planes(N_max=10)[source]

Search for the close-packed molecular plane for a given crystal.

Parameters:

N_max – maximum number of multiples

set_planes()[source]
set_xtal(xtal)[source]
pyxtal.plane.reduced_hkl(hkl)[source]
pyxtal.plane.structure_factor(pos, hkl, total=True)[source]