[docs]class DefectSpecies:
"""
The DefectSpecies class includes the properties of each defect species present in the system.
Args:
label (string): refers to what the defect is called i.e. 'Vo' for an oxygen vacancy.
valence (float): The charge of the defect, in atomic units.
mole_fraction (float): The bulk mole fraction of the defect present in the system.
fixed (bool): Whether the defect species can redistribute to an equilibrium distribution or whether the defect species is considered immobile and fixed to it's bulk mole fraction. Default=False.
mobility (float): Mobility of the defect species. Default = 0.0.
"""
def __init__( self, label, valence, mole_fraction, mobility=0.0, fixed=False ):
assert( isinstance( label, str ) )
assert( isinstance( valence, float ) )
assert( isinstance( mole_fraction, float ) )
self.label = label
self.valence = valence
self.mole_fraction = mole_fraction
self.mobility = mobility
self.fixed = fixed