dear all,
i have a question about lat.in. for example , the Li2FeSiO4 is Pmn21 space group , a= 6.236 b = 5.4229 c = 4.987 M-NM-1=M-NM-2 =M-NM-3 = 90.and Iron lithium ions is mixture. the question is how to write the lattice vectors?
if i the lat.in i write is
6.2360000610 5.4229998589 4.9879999161 90 90 90
1 0 0
0 1 0
0 0 1
0 0.147 0.045 Li
0.5 0.175 0 Si
0.257 0.342 0.417 Li,Fe
0.277 0.332 0.904 O
0 0.109 0.396 O
0.5 0.157 0.345 O
i found the str.out in 0 is
6.236000 0.000000 0.000000
0.000000 5.423000 0.000000
0.000000 0.000000 4.988000
0.000000 0.000000 -1.000000
0.000000 1.000000 0.000000
1.000000 0.000000 0.000000
and the POSCAR in 0 is
title
1.
0.000000000 0.000000000 -4.988000000
0.000000000 5.423000000 0.000000000
6.236000000 0.000000000 0.000000000
The a-axis and c-axis is interchanged ,and this structure is not Reasonable. because the model is not fcc hcp bcc, i want to know how to write the lat.in to make the reasonable structure.
thank you