Pd  46 
LDA-PW
5 5 4 0 0 0
5 1 0
4 2 8
0 0 0
c
c
c
v
v
c
c
v
v
c
v
2
2.5
n
n
n
VNCT  
3 0
1
5 1 0
4 2 8
0 0 0
0