Here are the structures in fractional coordinates using P1 symmetry. That may helps.
On 04/16/2015 03:10 PM, Winfred Mulwa wrote:
Dear all, Please somebody help, how do i convert the attached cif file to pwi. Regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
-- Éric Germaneau (艾海克), Specialist Center for High Performance Computing Shanghai Jiao Tong University Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China M:german...@sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
TITLE Zn Al2 O4 CELL 8.085400 8.085400 8.085400 90.000000 90.000000 90.000000 SYMMETRY NUMBER 1 SYMMETRY LABEL P1 ATOMS NAME X Y Z Zn 0.125000 0.125000 0.125000 Zn 0.875000 0.875000 0.875000 Zn 0.625000 0.125000 0.625000 Zn 0.375000 0.875000 0.375000 Zn 0.125000 0.625000 0.625000 Zn 0.875000 0.375000 0.375000 Zn 0.625000 0.625000 0.125000 Zn 0.375000 0.375000 0.875000 Al 0.500000 0.500000 0.500000 Al 0.250000 0.750000 0.000000 Al 0.250000 0.750000 1.000000 Al 0.750000 0.250000 0.000000 Al 0.750000 0.250000 1.000000 Al 0.750000 0.000000 0.250000 Al 0.750000 1.000000 0.250000 Al 0.250000 -0.000000 0.750000 Al 0.250000 1.000000 0.750000 Al 0.000000 0.250000 0.750000 Al 1.000000 0.250000 0.750000 Al 0.000000 0.750000 0.250000 Al 1.000000 0.750000 0.250000 Al 0.500000 0.000000 0.000000 Al 0.500000 0.000000 1.000000 Al 0.500000 1.000000 0.000000 Al 0.500000 1.000000 1.000000 Al 0.250000 0.250000 0.500000 Al 0.750000 0.750000 0.500000 Al 0.750000 0.500000 0.750000 Al 0.250000 0.500000 0.250000 Al 0.000000 0.500000 0.000000 Al -0.000000 0.500000 1.000000 Al 1.000000 0.500000 0.000000 Al 1.000000 0.500000 1.000000 Al 0.500000 0.250000 0.250000 Al 0.500000 0.750000 0.750000 Al 0.000000 0.000000 0.500000 Al -0.000000 1.000000 0.500000 Al 1.000000 0.000000 0.500000 Al 1.000000 1.000000 0.500000 O 0.264400 0.264400 0.264400 O 0.735600 0.735600 0.735600 O 0.485600 0.985600 0.764400 O 0.514400 0.014400 0.235600 O 0.985600 0.764400 0.485600 O 0.014400 0.235600 0.514400 O 0.764400 0.485600 0.985600 O 0.235600 0.514400 0.014400 O 0.014400 0.514400 0.235600 O 0.985600 0.485600 0.764400 O 0.514400 0.235600 0.014400 O 0.485600 0.764400 0.985600 O 0.235600 0.014400 0.514400 O 0.764400 0.985600 0.485600 O 0.264400 0.764400 0.764400 O 0.735600 0.235600 0.235600 O 0.485600 0.485600 0.264400 O 0.514400 0.514400 0.735600 O 0.985600 0.264400 0.985600 O 0.014400 0.735600 0.014400 O 0.014400 0.014400 0.735600 O 0.985600 0.985600 0.264400 O 0.514400 0.735600 0.514400 O 0.485600 0.264400 0.485600 O 0.764400 0.264400 0.764400 O 0.235600 0.735600 0.235600 O 0.264400 0.485600 0.485600 O 0.735600 0.514400 0.514400 O 0.735600 0.014400 0.014400 O 0.264400 0.985600 0.985600 O 0.764400 0.764400 0.264400 O 0.235600 0.235600 0.735600 EOF
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
