pyfaults

layerAtom.py

Stores atomic properties

Last updated: 08/05/2024

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class pyfaults.layerAtom.LayerAtom(builtins.object)

   LayerAtom(layerName, atomLabel, element, xyz, occupancy, biso, lattice)

   Stores atomic properties

   Parameters:

• layerName (str) – name of layer that atom resides in
• atomLabel (str) – unique identifier for atomic position
• element (str) – elemental species and oxidation state
• xyz (array_like) – atomic position in fractional coordinates
• occupancy (float) – site occupancy (0 to 1)
• biso (float) – isotropic atomic displacement parameter
• lattice (Lattice) – unit cell lattice parameters

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Methods:

__init__(self, layerName, atomLabel, element, xyz, occupancy, biso, lattice)

   Initialization, defines LayerAtom defaults

setParam(self, layerName=None, atomLabel=None, element=None, xyz=None, lattice=None, occupancy=None, biso=None)

   Sets parameters of LayerAtom

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By Sinclair R. Combs

Copyright 2023 Colorado School of Mines

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