# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au # implementation = 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2 # composition = Ag2Cu # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 4.462053763e+02 1.00 4.090538932e+02 1.02 3.752249563e+02 1.04 3.443796408e+02 1.06 3.162185160e+02 1.08 2.904811153e+02 1.10 2.669408046e+02 1.12 2.453974731e+02 1.14 2.256705288e+02 1.16 2.075945019e+02 1.18 1.910179011e+02 1.20 1.758029914e+02 1.22 1.618251897e+02 1.24 1.489727374e+02 1.26 1.371467253e+02 1.28 1.262600044e+02 1.30 1.162345166e+02 1.32 1.069988587e+02 1.34 9.848737621e+01 1.36 9.064013632e+01 1.38 8.340269857e+01 1.40 7.672560911e+01 1.42 7.056379585e+01 1.44 6.487588818e+01 1.46 5.962355706e+01 1.48 5.477121038e+01 1.50 5.028617948e+01 1.52 4.613886858e+01 1.54 4.230258326e+01 1.56 3.875299858e+01 1.58 3.546772180e+01 1.60 3.242616448e+01 1.62 2.960960051e+01 1.64 2.700111855e+01 1.66 2.458674425e+01 1.68 2.235511938e+01 1.70 2.029320714e+01 1.72 1.838886753e+01 1.74 1.663075521e+01 1.76 1.500811043e+01 1.78 1.351066307e+01 1.80 1.212870371e+01 1.82 1.085326438e+01 1.84 9.676229397e+00 1.86 8.590313458e+00 1.88 7.588919963e+00 1.90 6.665954417e+00 1.92 5.815679013e+00 1.94 5.032648112e+00 1.96 4.311705402e+00 1.98 3.648047277e+00 2.00 3.037281149e+00 2.02 2.475458228e+00 2.04 1.959043851e+00 2.06 1.484855897e+00 2.08 1.049987067e+00 2.10 6.517353722e-01 2.12 2.875565539e-01 2.14 -4.495899591e-02 2.16 -3.480882604e-01 2.18 -6.239755134e-01 2.20 -8.746108985e-01 2.22 -1.101836063e+00 2.24 -1.307351231e+00 2.26 -1.492738172e+00 2.28 -1.659490326e+00 2.30 -1.809036733e+00 2.32 -1.942760760e+00 2.34 -2.061976287e+00 2.36 -2.167912457e+00 2.38 -2.261684482e+00 2.40 -2.344457822e+00 2.42 -2.417183169e+00 2.44 -2.480327735e+00 2.46 -2.534341435e+00 2.48 -2.579890484e+00 2.50 -2.617457791e+00 2.52 -2.647182510e+00 2.54 -2.669307287e+00 2.56 -2.684152736e+00 2.58 -2.692132222e+00 2.60 -2.693707001e+00 2.62 -2.689358527e+00 2.64 -2.679599098e+00 2.66 -2.664959338e+00 2.68 -2.645960230e+00 2.70 -2.623104434e+00 2.72 -2.596868928e+00 2.74 -2.567697155e+00 2.76 -2.535990523e+00 2.78 -2.502100623e+00 2.80 -2.466323420e+00 2.82 -2.428903979e+00 2.84 -2.390034733e+00 2.86 -2.349870073e+00 2.88 -2.308536275e+00 2.90 -2.266142867e+00 2.92 -2.222792916e+00 2.94 -2.178591876e+00 2.96 -2.133654987e+00 2.98 -2.088113161e+00 3.00 -2.042116930e+00 3.02 -1.995837675e+00 3.04 -1.949465194e+00 3.06 -1.903201033e+00 3.08 -1.857247873e+00 3.10 -1.811796423e+00 3.12 -1.767012223e+00 3.14 -1.723025036e+00 3.16 -1.679922843e+00 3.18 -1.637751221e+00 3.20 -1.596517526e+00 3.22 -1.556198376e+00 3.24 -1.516746833e+00 3.26 -1.478109199e+00 3.28 -1.440220675e+00 3.30 -1.403020580e+00 3.32 -1.366454772e+00 3.34 -1.330478794e+00 3.36 -1.295059579e+00 3.38 -1.260173053e+00 3.40 -1.225815675e+00 3.42 -1.191983996e+00 3.44 -1.158686416e+00 3.46 -1.125937467e+00 3.48 -1.093755679e+00 3.50 -1.062161562e+00 3.52 -1.031175838e+00 3.54 -1.000817989e+00 3.56 -9.711051525e-01 3.58 -9.420513473e-01 3.60 -9.136669973e-01 3.62 -8.859587052e-01 3.64 -8.589292223e-01 3.66 -8.325775679e-01 3.68 -8.068992549e-01 3.70 -7.818865911e-01 3.72 -7.575290257e-01 3.74 -7.338135240e-01 3.76 -7.107249510e-01 3.78 -6.882464489e-01 3.80 -6.663597954e-01 3.82 -6.450457280e-01 3.84 -6.242842226e-01 3.86 -6.040547151e-01 3.88 -5.843362607e-01 3.90 -5.651076287e-01 3.92 -5.463473386e-01 3.94 -5.280336477e-01 3.96 -5.101408482e-01 3.98 -4.926545304e-01 4.00 -4.755474312e-01 4.02 -4.587963819e-01 4.04 -4.423778853e-01 4.06 -4.262682760e-01 4.08 -4.104439915e-01 4.10 -3.948819707e-01 4.12 -3.795601905e-01 4.14 -3.644583409e-01 4.16 -3.495586288e-01 4.18 -3.348466817e-01 4.20 -3.203125077e-01 4.22 -3.059514454e-01 4.24 -2.917650207e-01 4.26 -2.777616137e-01 4.28 -2.639568350e-01 4.30 -2.503735238e-01 4.32 -2.370413004e-01 4.34 -2.239956473e-01 4.36 -2.112765365e-01 4.38 -1.989266675e-01 4.40 -1.869894260e-01 4.42 -1.755066971e-01 4.44 -1.645166934e-01 4.46 -1.540519541e-01 4.48 -1.441376655e-01 4.50 -1.347904254e-01 4.52 -1.260175371e-01 4.54 -1.178168688e-01 4.56 -1.101772575e-01 4.58 -1.030793908e-01 4.60 -9.649704633e-02 4.62 -9.039856689e-02 4.64 -8.474842997e-02 4.66 -7.950875365e-02 4.68 -7.464017386e-02 4.70 -7.010455776e-02 4.72 -6.586523456e-02 4.74 -6.188746409e-02 4.76 -5.813914165e-02 4.78 -5.459128901e-02 4.80 -5.121837257e-02 4.82 -4.799848432e-02 4.84 -4.491341351e-02 4.86 -4.194862717e-02 4.88 -3.909316954e-02 4.90 -3.633948288e-02 4.92 -3.368314900e-02 4.94 -3.112254974e-02 4.96 -2.865844820e-02 4.98 -2.629349851e-02 5.00 -2.403170034e-02 5.02 -2.187782273e-02 5.04 -1.983682876e-02 5.06 -1.791333615e-02 5.08 -1.611114786e-02 5.10 -1.443288145e-02 5.12 -1.287971541e-02 5.14 -1.145125981e-02 5.16 -1.014554711e-02 5.18 -8.959126321e-03 5.20 -7.887238390e-03 5.22 -6.923945053e-03 5.24 -6.062538655e-03 5.26 -5.295919980e-03 5.28 -4.616635060e-03 5.30 -4.017112963e-03 5.32 -3.489865983e-03 5.34 -3.027648036e-03 5.36 -2.623572451e-03 5.38 -2.271192826e-03 5.40 -1.964552078e-03 5.42 -1.698205366e-03 5.44 -1.467222518e-03 5.46 -1.267175137e-03 5.48 -1.094112883e-03 5.50 -9.445326683e-04 5.52 -8.153437624e-04 5.54 -7.038310895e-04 5.56 -6.076184291e-04 5.58 -5.246327143e-04 5.60 -4.511346811e-04 5.62 -3.896927342e-04 5.64 -3.367150091e-04 5.66 -2.910331741e-04 5.68 -2.516378793e-04 5.70 -2.176580794e-04 5.72 -1.883427504e-04 5.74 -1.630448061e-04 5.76 -1.412070163e-04 5.78 -1.223497216e-04 5.80 -1.060601506e-04 5.82 -9.198315311e-05 5.84 -7.981318119e-05 5.86 -6.928736025e-05 5.88 -6.017951271e-05 5.90 -5.229500873e-05 5.92 -4.546633421e-05 5.94 -3.954927905e-05 5.96 -3.441966080e-05 5.98 -2.997050991e-05 6.00 -2.610965232e-05