Reference XYZMolecule XYZMolecule.create_unitcell

XYZMolecule.create_unitcell

create_unitcell(a, b, c, alpha, beta, gamma, unit='deg')

Create Unitcell from .xyz model.

Parameters:

• a (float) –

  Sidelength a, in Angstroms.

• b (float) –

  Sidelength b, in Angstroms.

• c (float) –

  Sidelength c, in Angstroms.

• alpha (float) –

  Angle alpha in units of argument units.

• beta (float) –

  Angle beta in units of argument units.

• gamma (float) –

  Angle gamma in units of argument units.

• unit ('deg' or 'rad', default: "deg" ) –

  Units of alpha, beta, and gamma.

Returns:

• ABCMolecule –

  ABCMolecule instance with .xyz model contained within the Unit Cell specified.