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

This is a database class to process crystal data

Parameters:
  • db_name*.db format from ase database

  • d_min – the minimum layer spacing

  • cp_factor – skip non-close packed plane

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 (-) – three indices

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]