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SiO2 Surface

  • Origin: DFT optimized structure
  • Dimension: 3

Input File Settings

# Lattice of the SiO2 surface
Lattice
    transx = 20
    transy = 10
    
    vectors
	     4.91695   0.00000   0.00000
	    -2.45847   4.25820   0.00000
	     0.00000   0.00000   1.00000
    end
End

Grid Points, on-top of H

# Grid points on-top of H atoms of the SiO2 surface (first long OH, second short OH)
Grid
    points
	     2.67497   1.88556   0.00000
	    -0.38537   3.88899   0.00000
    end
End

Grid Points, on-top of O

# Grid points on-top of O atoms of the SiO2 surface (first long OH, second short OH)
Grid
    points
         1.82917   1.38041   0.00000
        -0.45622   2.90850   0.00000
    end
End

Grid Points, bridge betweeen O

# Grid points bridging of O atoms of the SiO2 surface (first long OH, second short OH)
Grid
    points
	    3.14420   2.14415   0.00000
	    1.91575   0.01534   0.00000
    end
End