cuto 1.0 12.0 0.7 60.0  60.0  1.0
dime 1000000
LATT
#CELL        3.612900        3.612900        5.230000   90.0000   90.0000   90.0000
           3.6129000000         0.0000000000         0.0000000000
           0.0000000000         3.6129000000         0.0000000000
           0.0000000000         0.0000000000         5.2300000000
#space full P42/NMCS 137
BASI
 ZR    CORE     0.0000000000000     0.0000000000000     0.0000000000000
 ZR    CORE     1.8064500000000     1.8064500000000     2.6150000000000
 O     CORE    -0.0000000000008     1.8064500000000     1.1401809772217
 O     SHEL    -0.0000000000008     1.8064500000000     1.1297108488589
 O     CORE    -0.0000000000000     1.8064499999992     3.7551809772217
 O     SHEL    -0.0000000000000     1.8064499999992     3.7447108488589
 O     CORE     1.8064499999992     0.0000000000000     1.4748190227783
 O     SHEL     1.8064499999992    -0.0000000000000     1.4852891511411
 O     CORE     1.8064500000000    -0.0000000000008     4.0898190227783
 O     SHEL     1.8064500000000    -0.0000000000008     4.1002891511411
#fractional
#ZR    CORE     0.0000000000000    -0.0000000000000     0.0000000000000
#O     CORE    -0.4999999999998    -0.0000000000000     2.4119921649672
#O     SHEL    -0.2500000000001     0.5000000000000     0.9240039175164
ends
pote
SPECies
O CORE  0.04
O shel  -2.04
Zr CORE  4.0
ends
buck Zr core O  shel
1502.11  0.3477    5.10   0.0   12.0
ends
buck O shel O shel
9547.96  0.2192   32.0    0.0   12.0
ends
harm O core O shel  6.3
ends
surface
Miller 5 1 0
start
stackgen systematic
coord O core O shel 0.7
split
start
stop