pyfaults

supercell.py

Stores supercell properties

Last updated: 08/05/2024

---

class pyfaults.supercell.Supercell(builtins.object)

   Supercell(unitcell, nStacks, conType, fltLayer=None, stackVec=None, stackProb=None, zAdj=None, intLayer=None)

   Stores supercell properties

   Parameters:

• unitcell (Unitcell) – base unit cell
• nStacks (int) – number of unit cell stacks in supercell
• conType (str) – type of supercell construction, can be ‘Displacement’ or ‘Intercalation’
• fltLayer (str, optional) – faulted layer name
• stackVec (array_like, optional) – displacement vector [x,y,z] for faulted layer in fractional coordinates
• stackProb (float, optional) – stacking fault probability
• zAdj (float, optional) – z-direction displacement
• intLayer (Layer, optional) – added intercalation layer in unit cell

---

Methods:

__init__(self, unitcell, nStacks, conType, fltLayer=None, stackVec=None, stackProb=None, zAdj=None, intLayer=None)

   Initialization, defines Supercell defaults

setParam(self, nStacks=None, conType=None)

   Sets number of stacks and construction type

setDisLayers(self, unitcell, fltLayer=None, stackVec=None, stackProb=None)

   Constructs displacement supercell layers

setIntLayers(self, unitcell, fltLayer=None, stackProb=None, zAdj=None, intLayer=None)

   Constructs intercalation supercell layers

show_faults(self)

   Prints names of faulted layers

toCif(self, path)

   Generates a CIF file of Layer

   Parameters:

• path (str) – file path

---

By Sinclair R. Combs

Copyright 2023 Colorado School of Mines

This site is open source. Improve this page.