File Heirarchy Description-------------------------------------------

Surface --> Adsorbate --> Orientation (if applicable) --> Site

Notes----------------------------------------------------------------- 
Orientations are not available for atom adsorbates or H2S and NH3 molecules.  

Possible Orientations for linear molecules with more than 2 atoms (COS, K2O, and HCN): 

ud (up-down) 
lr (left-right) 
diag (diagonal) 
vert (vertical) - available for HCN only, as either N-bound or H-bound

Possible Orientations for linear molecules with only 2 atoms (KCl, HCl): 

side 
vert (vertical)


Unique adsorption sites for molecular adsorbates were visually determined based upon the location of a single atom from the z-axis view of the CONTCAR file. Note that the molecule may not have necessarily formed a bond through these atoms, and they were merely chosen for identification purposes. 

COS: defined according to C-atom location. On Al2O3(0001), rTiO2(110), ZnO(1010), ZnO(1120), and ZrO2(111), defined according to O-atom location. 
HCN: defined according to C-atom location. On ZnO(1120), defined according to N-atom location. 
KCl: defined according to K-atom location. 
K2O: defined according to O-atom location. 
HCl: defined according to Cl-atom location. 
H2S: defined according to S-atom location. 
NH3: defined according to N-atom location.