Mo 42 
GGA-PBE  loggrid     5001
5 4 4 0 0 0
5 0 1
4 2 5
0 0 0
c
c
c
v
v
c
c
v
c
v
2
2.20
n
y
4
n
y
6
n
Vanderbilt
3 0
2.20
2.20
2.20
2.20
2.20 
2.20 
1
5 0 1
4 2 5
0 0 0
0