########################################Surface sites location Naming######################################## ######################################## System version 120: u=(1 0 0) v=(-1/2 1/2*sqrt(3) 0) uv_angle = 120 degrees; (In Use) Coordinates in the unit cell: U: V: Name: 0.0000 0.0000 Top 0.5000 0.0000 Bridge 0.1667 -0.1667 TtF 0.3333 0.1667 TtH 0.3333 -0.3333 FCC 0.6667 0.3333 HCP 0.1667 0.0000 t 0.5000 0.1667 e 0.3333 0.0000 eta 0.3333 -0.1667 e' ######################################## System version 60: u=(1 0 0) v=(1/2 1/2*sqrt(3) 0) uv_angle = 60 degrees; (NOT In Use) Coordinates in the unit cell: U: V: Name: 0.0000 0.0000 Top 0.5000 0.0000 Bridge 0.3333 -0.1667 TtF 0.1667 0.1667 TtH 0.6667 0.3333 FCC 0.3333 0.3333 HCP 0.1667 0.0000 t 0.3333 0.1667 e 0.3333 0.0000 eta 0.5000 -0.1667 e' ######################################## Theta Descriptor: Theta: Letter: Description: 00.0 N Normal to the surface 45.0 T Tilted above the surface, or Diagonal on the surface (half Normal half paralel) 90.0 P Paralel to the surface ######################################## Phi Descriptor: Phi: Number: Description: Phi = N * 30 degrees 000.0 +0 Treat as 0 degrees N=0 030.0 +1 Treat as +30 degrees N=1 060.0 +2 Treat as +60 degrees N=2 090.0 +3 Treat as +90 degrees N=3 120.0 +4 Treat as +120 degrees N=4 150.0 +5 Treat as +150 degrees N=5 180.0 -0 Treat as -180/+180/0 degrees N=-6/N=0 210.0 -5 Treat as -150 degrees N=-5 240.0 -4 Treat as -120 degrees N=-4 270.0 -3 Treat as -90 degrees N=-3 300.0 -2 Treat as -60 degrees N=-2 330.0 -1 Treat as -30 degrees N=-1 360.0 +0 Treat as 0 degrees N=0 ######################################## Examples (All PES cuts): Location: "Colloquial" Location U=0; v=0; t=0; p=0 Top N+0 U=0; v=0; t=90; p=0 Top P+0 U=0; v=0; t=90; p=30 Top P+1 U=0.5; v=0; t=0; p=0 Bridge N+0 U=0.5; v=0; t=90; p=0 Bridge P+0 U=0.5; v=0; t=90; p=60 Bridge P+2 U=0.5; v=0; t=90; p=90 Bridge P+3 U=0.16667; v=-0.16667; t=0; p=0 TtF N+0 U=0.16667; v=-0.16667; t=45; p=150 TtF T+5 U=0.16667; v=-0.16667; t=45; p=240 TtF T-4 U=0.16667; v=-0.16667; t=45; p=330 TtF T-1 U=0.16667; v=-0.16667; t=90; p=240 TtF P-4 U=0.16667; v=-0.16667; t=90; p=330 TtF P-1 U=0.333333; v=0.16667; t=0; p=0 TtH N+0 U=0.333333; v=0.16667; t=45; p=30 TtH T+1 U=0.333333; v=0.16667; t=45; p=120 TtH T+4 U=0.333333; v=0.16667; t=45; p=210 TtH T-5 U=0.333333; v=0.16667; t=90; p=30 TtH P+1 U=0.333333; v=0.16667; t=90; p=120 TtH P+4 U=0.333333; v=-0.333333; t=0; p=0 FCC N+0 U=0.333333; v=-0.333333; t=45; p=150 FCC T+4 U=0.333333; v=-0.333333; t=45; p=330 FCC T-1 U=0.333333; v=-0.333333; t=90; p=0 FCC P+0 U=0.333333; v=-0.333333; t=90; p=330 FCC P-1 U=0.6666667; v=0.333333; t=0; p=0 HCP N+0 U=0.6666667; v=0.333333; t=45 p=30 HCP T+1 U=0.6666667; v=0.333333; t=45; p=210 HCP T-5 U=0.6666667; v=0.333333; t=90; p=0 HCP P+0 U=0.6666667; v=0.333333; t=90; p=30 HCP P+1 ########################################