[QE-users] Orthorhombic unit cell

sally issa sally.issa1 at outlook.com
Thu Mar 9 18:03:20 CET 2023


Good morning all,

Is there anyone have worked with orthorhombic cell?
I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y, 3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4).
With wyckoff position (4c).
I don’t have idea how define y.
Do you have suggestions ?

Thank you
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