title
name SrTiO3 Tausonite
ends
#space full PM3-M 221 1
LATT
#CELL        3.884527        3.884527        3.884527   90.0000   90.0000   90.0000
           3.8845274085         0.0000000000         0.0000000000
           0.0000000000         3.8845274085         0.0000000000
           0.0000000000         0.0000000000         3.8845274085
BASI
 SR    CORE     1.9422637042587     1.9422637042587     1.9422637042587
 TI    CORE     0.0000000000000     0.0000000000000     0.0000000000000
 O     CORE     1.9422637042587     0.0000000000000     0.0000000000000
 O     CORE     0.0000000000000     1.9422637042587     0.0000000000000
 O     CORE     0.0000000000000     0.0000000000000     1.9422637042587
#fractional
#SR    CORE     0.5000000000000     0.5000000000000     0.5000000000000
#TI    CORE     0.0000000000000     0.0000000000000     0.0000000000000
#O     CORE     0.5000000000000     0.0000000000000     0.0000000000000
ends
poten
species
Sr  core 1.2
Ti  core 2.4
O   core -1.2
ends
buck
Sr core O core 14566.637 0.245015 81.773 0.000 15.000
Ti core O core 23707.909 0.185580 14.513 0.000 15.000
O  core O core 1844.7458 0.343645 192.58 0.000 15.000
ends
ends
Surface
Miller 1 1 0
start
stackgen systematic
start




stop