[Pw_forum] Primitive cell of anatase: Reg

Suresh A suresh2007pgp19 at gmail.com
Wed Jul 6 08:09:53 CEST 2016

Dear All,
            I have taken the following atomic positions of primitive cell
for anatase from pwscf forum.
 ibrav = 7
A choice of cartesian coordinates for measured values:
Ti (0,0,0)
Ti (0,a/2,c/4)
O (0,0,-uc)
O (0,0,+uc)
O (0,a/2,c/4-uc)
O (0,a/2,c/4+uc)

I need to  know the wyckoff position  for the primitive cell of anatase and
how to get it from conventional cell space group I41/amd.
                  With Regards,
Research Scholar,
Madurai Kamaraj University,
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