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

Notes

See Defining the point defect for a description of how to use this object as part of a ChargedPointDefect study.