Sir
I have done ion relaxation (using Optimizer) on a structure consisting of seven atoms(Zn-1,Al-2, Te-4). During this i have constrained the positions of Zn and Al. There are four atoms of Te. The position of Te i have given is 8g(0.25,0.25,.125) . Now i want to get the position of Te(x,y,z) after relaxation. I got the coordinates of four atoms but how can i represent this in Wyckoff position?
[[ 0. , 0. , 0. ],
[ 0.5 , 0.5 , 0. ],
[ 0.75 , 0.25 , 0.5 ],
[ 0.875, 0.875, 0.5 ],
[ 0.625, 0.125, 0. ],
[ 0.375, 0.375, 0.5 ],
[ 0.125, 0.625, 0. ]]
After ion relaxation.
[0.00000 0.00000 0.00000
0.50000 0.50000 0.00000
0.75000 0.25000 0.50000
0.89913 0.86521 0.49764
0.59851 0.10087 -0.03393
0.36757 0.40149 0.50236
0.13479 0.63243 0.03393]