Lattice-gas-model-parameters-O-Ag111.txt = text file of parameters used in the lattice-gas model of O/Ag(111) Distances are expressed in units of the lattice constant (a). Energies are expressed in eV. Interaction distances that fall outside our cutoff range of sqrt(2)*a are set to zero in the file. The corresponding interaction energies are also set to zero. Abbreviations used in the files: a = Lattice constant (Angstrom) Site A = Above Atom, Surface H = HCP Hollow, Surface F = FCC Hollow, Surface B = Between Site, Surface T1 = Tetrahedral, 1st subsurface O1 = Octahedral, 1st subsurface I1 = Inverted Tetrahedral, 1st subsurface T2 = Tetrahedral, 2nd subsurface O2 = Octahedral, 2nd subsurface I2 = Inverted Tetrahedral, 2nd subsurface T3 = Tetrahedral, near bulk O3 = Octahedral, near bulk I3 = Inverted Tetrahedral, near bulk T = Tetrahedral/Inverted Tetrahedral, bulk O = Octahedral, bulk a (Ang) 4.213 Site Ei (eV) A -2.131453 H -3.433022 F -3.523015 B -3.234720 T1 -2.545686 O1 -3.034203 I1 -3.148860 T2 -2.482320 O2 -2.710686 I2 -2.424247 T3 -2.474135 O3 -2.738074 I3 -2.445099 T -2.465950 O -2.765463 Pair 1N dist(a) 1N delEij(eV) 2N dist(a) 2N delEij(eV) 3N dist(a) 3N delEij(eV) 4N dist(a) 4N delEij(eV) 5N dist(a) 5N delEij(eV) 6N dist(a) 6N delEij(eV) A/A 0.707 0.271 1.225 0.032 1.414 0.050 H/A 0.408 0.244 0.816 0.177 1.080 0.060 H/H 0.707 0.493 1.225 0.043 1.414 -0.010 F/A 0.408 0.302 0.816 0.219 1.080 0.057 F/H 0.408 1.476 0.816 -0.048 1.080 0.033 F/F 0.707 0.532 1.225 0.035 1.414 -0.014 B/A 0.354 0.154 0.612 0.540 0.935 0.104 1.061 0.050 1.275 0.025 B/H 0.204 13.410 0.540 1.070 0.736 0.494 0.890 0.073 1.021 0.126 1.137 0.038 B/F 0.204 17.650 0.540 1.204 0.736 0.447 0.890 0.084 1.021 0.044 1.137 0.039 B/B 0.354 0.425 0.612 0.649 0.707 0.637 1.061 0.042 1.225 0.010 1.414 -0.003 T1/A 0.577 -0.273 0.913 -0.163 1.354 0.010 T1/H 0.707 -0.188 1.000 -0.073 1.225 0.106 T1/F 0.707 -0.140 1.000 -0.016 1.225 0.469 T1/B 0.677 0.480 0.842 0.309 1.099 0.042 1.208 0.040 1.399 0.048 T1/T1 0.707 -0.060 1.225 -0.005 1.414 0.026 O1/A 0.707 0.326 1.000 -0.050 1.225 -0.022 O1/H 0.707 0.230 1.000 -0.180 1.225 0.002 O1/F 0.577 0.573 0.913 0.085 1.354 0.091 O1/B 0.612 0.502 0.791 0.195 0.935 0.085 1.061 -0.141 1.173 -0.141 1.275 0.046 O1/T1 0.408 0.861 0.816 -0.182 1.080 -0.089 O1/O1 0.707 -0.076 1.225 0.092 1.414 0.046 I1/A 0.707 0.477 1.000 0.527 1.225 0.354 I1/H 0.577 1.531 0.913 0.335 1.354 0.186 I1/F 0.707 0.618 1.000 0.287 1.225 0.248 I1/B 0.612 1.294 0.791 0.763 0.935 0.336 1.061 0.381 1.173 0.340 1.275 0.258 I1/T1 0.408 1.511 0.816 0.296 1.080 0.862 I1/O1 0.408 2.115 0.816 0.794 1.080 0.312 I1/I1 0.707 0.576 1.225 0.410 1.414 0.539 T2/A 1.225 0.082 1.414 -0.084 0.000 0.000 T2/H 1.155 -0.034 1.354 -0.032 0.000 0.000 T2/F 1.225 -0.056 1.414 -0.124 0.000 0.000 T2/B 1.173 -0.011 1.275 -0.036 1.369 -0.046 T2/T1 0.707 -0.169 1.000 -0.180 1.225 -0.028 T2/O1 0.707 -0.064 1.000 -0.013 1.225 0.017 T2/I1 0.577 0.169 0.913 0.182 1.354 0.161 T2/T2 0.707 -0.216 1.225 0.016 1.414 0.020 O2/A 1.155 0.090 1.354 -0.053 0.000 0.000 O2/H 1.225 0.010 1.414 -0.033 0.000 0.000 O2/F 1.225 0.001 1.414 -0.003 0.000 0.000 O2/B 1.208 -0.085 1.307 -0.039 0.000 0.000 O2/T1 0.577 0.149 0.913 -0.003 1.354 0.025 O2/O1 0.707 -0.066 1.000 0.026 1.225 -0.008 O2/I1 0.707 0.284 1.000 0.242 1.225 0.321 O2/T2 0.408 1.493 0.816 -0.082 1.080 -0.098 O2/O2 0.707 -0.181 1.225 -0.034 1.414 0.012 I2/A 1.225 0.069 1.414 -0.012 0.000 0.000 I2/H 1.225 -0.112 1.414 0.055 0.000 0.000 I2/F 1.155 -0.109 1.354 0.011 0.000 0.000 I2/B 1.173 -0.034 1.275 -0.107 1.369 -0.060 I2/T1 0.707 0.161 1.000 0.062 1.225 -0.053 I2/O1 0.577 0.370 0.913 -0.029 1.354 -0.013 I2/I1 0.707 0.284 1.000 0.398 1.225 0.398 I2/T2 0.408 0.835 0.816 -0.371 1.080 -0.148 I2/O2 0.408 1.844 0.816 -0.256 1.080 -0.103 I2/I2 0.707 -0.182 1.225 -0.013 1.414 0.030 T3/A 0.000 0.000 0.000 0.000 0.000 0.000 T3/H 0.000 0.000 0.000 0.000 0.000 0.000 T3/F 0.000 0.000 0.000 0.000 0.000 0.000 T3/B 0.000 0.000 0.000 0.000 0.000 0.000 T3/T1 1.225 0.027 1.414 -0.023 0.000 0.000 T3/O1 1.155 0.007 1.354 -0.002 0.000 0.000 T3/I1 1.225 0.096 1.414 -0.003 0.000 0.000 T3/T2 0.707 -0.113 1.000 -0.161 1.225 0.041 T3/O2 0.707 -0.070 1.000 -0.049 1.225 -0.022 T3/I2 0.577 0.140 0.913 0.085 1.354 0.109 T3/T3 0.707 -0.137 1.225 0.063 1.414 0.049 O3/A 0.000 0.000 0.000 0.000 0.000 0.000 O3/H 0.000 0.000 0.000 0.000 0.000 0.000 O3/F 0.000 0.000 0.000 0.000 0.000 0.000 O3/B 0.000 0.000 0.000 0.000 0.000 0.000 O3/T1 1.225 -0.030 1.414 0.012 0.000 0.000 O3/O1 1.225 0.017 1.414 0.004 0.000 0.000 O3/I1 1.155 0.069 1.354 -0.013 0.000 0.000 O3/T2 0.577 0.245 0.913 -0.019 1.354 0.026 O3/O2 0.707 -0.104 1.000 0.059 1.225 0.007 O3/I2 0.707 0.104 1.000 0.079 1.225 0.130 O3/T3 0.408 0.886 0.816 -0.093 1.080 -0.079 O3/O3 0.707 -0.161 1.225 -0.006 1.414 0.026 I3/A 0.000 0.000 0.000 0.000 0.000 0.000 I3/H 0.000 0.000 0.000 0.000 0.000 0.000 I3/F 0.000 0.000 0.000 0.000 0.000 0.000 I3/B 0.000 0.000 0.000 0.000 0.000 0.000 I3/T1 1.155 -0.177 1.354 0.035 0.000 0.000 I3/O1 1.225 -0.086 1.414 0.041 0.000 0.000 I3/I1 1.225 0.089 1.414 0.033 0.000 0.000 I3/T2 0.707 0.052 1.000 -0.040 1.225 0.029 I3/O2 0.577 0.355 0.913 -0.032 1.354 0.007 I3/I2 0.707 0.114 1.000 0.128 1.225 0.254 I3/T3 0.408 0.213 0.816 -0.363 1.080 -0.199 I3/O3 0.408 1.062 0.816 -0.179 1.080 -0.082 I3/I3 0.707 -0.119 1.225 0.048 1.414 0.054 T/A 0.000 0.000 0.000 0.000 0.000 0.000 T/H 0.000 0.000 0.000 0.000 0.000 0.000 T/F 0.000 0.000 0.000 0.000 0.000 0.000 T/B 0.000 0.000 0.000 0.000 0.000 0.000 T/T1 0.000 0.000 0.000 0.000 0.000 0.000 T/O1 0.000 0.000 0.000 0.000 0.000 0.000 T/I1 0.000 0.000 0.000 0.000 0.000 0.000 T/T2 1.155 -0.246 1.225 0.110 1.354 0.058 1.414 0.078 T/O2 1.155 0.048 1.225 -0.061 1.354 0.027 1.414 0.028 T/I2 1.225 0.110 1.414 0.078 0.000 0.000 T/T3 0.707 -0.057 1.000 -0.143 1.225 0.110 T/O3 0.707 -0.076 1.000 -0.085 1.155 0.048 1.225 -0.061 1.354 0.027 T/I3 0.577 0.110 0.913 -0.012 1.225 0.110 1.354 0.058 1.414 0.078 T/T 0.408 -0.408 0.707 -0.057 0.913 -0.012 1.080 -0.249 1.225 0.110 1.414 0.078 T/T 0.577 0.110 0.816 -0.354 1.000 -0.143 1.155 -0.246 1.354 0.058 O/A 0.000 0.000 0.000 0.000 0.000 0.000 O/H 0.000 0.000 0.000 0.000 0.000 0.000 O/F 0.000 0.000 0.000 0.000 0.000 0.000 O/B 0.000 0.000 0.000 0.000 0.000 0.000 O/T1 0.000 0.000 0.000 0.000 0.000 0.000 O/O1 0.000 0.000 0.000 0.000 0.000 0.000 O/I1 0.000 0.000 0.000 0.000 0.000 0.000 O/T2 1.225 -0.061 1.414 0.028 0.000 0.000 O/O2 1.225 0.023 1.414 0.040 0.000 0.000 O/I2 1.155 0.048 1.354 0.027 0.000 0.000 O/T3 0.577 0.340 0.913 -0.035 1.225 -0.061 1.354 0.027 1.414 0.028 O/O3 0.707 -0.142 1.000 0.092 1.225 0.023 1.414 0.040 O/I3 0.707 -0.076 1.000 -0.085 1.155 0.048 1.225 -0.061 1.354 0.027 O/T 0.408 0.280 0.707 -0.076 0.913 -0.035 1.080 -0.061 1.225 -0.061 1.414 0.028 O/T 0.577 0.340 0.816 -0.103 1.000 -0.085 1.155 0.048 1.354 0.027 O/O 0.707 -0.142 1.000 0.092 1.225 0.023 1.414 0.040