httk.atomistic.models.prototype.occupation

An occupied Wyckoff position labelled by an anonymous species class.

Classes

PrototypeOccupation

Store one Wyckoff orbit assigned to one anonymous species class.

Module Contents

class httk.atomistic.models.prototype.occupation.PrototypeOccupation

Store one Wyckoff orbit assigned to one anonymous species class.

Unlike WyckoffOccupation, the class carries an anonymous class label ("A", "B", …) rather than a real Species, so it can represent an element-agnostic prototype.

Parameters:

• wyckoff – The Wyckoff letter in the standard setting.

• label – The anonymous species-class label.

wyckoff: str

label: str