Interstitial¶

class Interstitial(element, cartesian_coordinates=None, fractional_coordinates=None)¶

Defines an interstitial defect. Used as part of a ChargedPointDefect study.

Parameters:

element (PeriodicTableElement) – The element to add at the given position. cartesian_coordinates (sequence (size 3) of PhysicalQuantity of type length) – The position at which to insert the interstitial atom, given in absolute coordinates. This option is mutually exclusive to fractional_coordinates. Default: None fractional_coordinates (sequence (size 3) of float) – The position at which to insert the interstitial atom, given in fractional coordinates of the bulk unit cell. This option is mutually exclusive to cartesian_coordinates. Default: None

cartesianCoordinates()¶

Returns:	The coordinates of the interstitial defect as Cartesian coordinates if they have been specified, otherwise returns None.
Return type:	sequence (size 3) of PhysicalQuantity of type length | None

element()¶

Returns:	The element used in the interstitial defect.
Return type:	PeriodicTableElement

fractionalCoordinates()¶

Returns:	The coordinates of the interstitial defect as fractional coordinates if they have been specified, otherwise returns None.
Return type:	numpy.array (size 3) of float | None