cutoff         1.00000        12.00000         0.70000        60.00000
surf
region        30.00000        30.00000       150.00000       150.00000
stack
LATT    (area =     96.348)
       0.0000000000     5.2300000000     0.0000000000
       0.0000000000     0.0000000000    18.4222476007
       0.7085479846     0.0000000000    -3.5427399232
 Miller        5       1       0
 code         7
 BASI 
  O     CORE     0.0000000000     3.7551809772    13.1081377159
  O     SHEL     0.0000000000     3.7447108489    13.1081377159
  O     CORE     0.0000000000     4.0898190228     3.8970139155
  O     SHEL     0.0000000000     4.1002891511     3.8970139155
  ZR    CORE     0.3542739923     5.2300000000    11.3367677543
  ZR    CORE     0.3542739923     2.6150000000     2.1256439539
  O     CORE     0.7085479846     1.1401809772     9.5653977926
  O     SHEL     0.7085479846     1.1297108489     9.5653977926
  O     CORE     0.7085479846     1.4748190228     0.3542739923
  O     SHEL     0.7085479846     1.4852891511     0.3542739923
ends
Potential
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
bulk
#refect makes a mirror tilt, displace shifts the top compared to the botton
reflect
displace 0. 2.6 1.75

start
minimise
conj 0
bfgs         20
newt        600
maxu         20
nokill
start

stop