Dear Max,
You can use the following 14 atoms coordinates for spinel AB2O4 (fd-3m
origin choice 2), replace "x" with oxygen parameter from 32e wykoff
site (0.2627 for your case)
A 0.125 0.125 0.125
A 0.875 0.375 0.375
B 0.5 0.5 0.5
B 0.25 0.75 0
B 0.75 0 0.25
B 0 0.25 0.75
O (x) (x) (x)
O (1.25-x) (x+0.5) (1.75-x)
O (x+0.75) (x+0.25) (1.5-x)
O (x+0.25) (1.5-x) (1.75+x)
O (1.75-x) (1.25-x) (x+0.5)
O (x+0.5) (1.75-x) (1.25-x)
O (1-x) (1-x) (1-x)
O (1.5-x) (x+0.75) (x+0.25)
to be used with ibarv = 2 and ATOMIC_POSITIONS alat (not crystal) , I
didn't test it in QE, please confirm if it works!
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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