# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Ackland-G-J-Vitek-V--Cu-Ag-Au # implementation = 1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1 # composition = Au2Cu # 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 2023-05-12 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 3.684178592e+02 0.82 3.392932416e+02 0.84 3.130099613e+02 0.86 2.891057087e+02 0.88 2.672351263e+02 0.90 2.472782585e+02 0.92 2.290718797e+02 0.94 2.123970760e+02 0.96 1.970891883e+02 0.98 1.830322446e+02 1.00 1.701829342e+02 1.02 1.584418860e+02 1.04 1.476145072e+02 1.06 1.375365693e+02 1.08 1.281198678e+02 1.10 1.193701522e+02 1.12 1.112575503e+02 1.14 1.037355556e+02 1.16 9.674871077e+01 1.18 9.023681429e+01 1.20 8.415719254e+01 1.22 7.846602536e+01 1.24 7.314187894e+01 1.26 6.815036625e+01 1.28 6.346233956e+01 1.30 5.906907011e+01 1.32 5.494489046e+01 1.34 5.106456871e+01 1.36 4.743067260e+01 1.38 4.404015834e+01 1.40 4.087138780e+01 1.42 3.790614191e+01 1.44 3.513843935e+01 1.46 3.256523621e+01 1.48 3.017171130e+01 1.50 2.794317266e+01 1.52 2.586805968e+01 1.54 2.393520849e+01 1.56 2.213274634e+01 1.58 2.044464440e+01 1.60 1.885705582e+01 1.62 1.735688951e+01 1.64 1.593928351e+01 1.66 1.461002588e+01 1.68 1.337412076e+01 1.70 1.222452728e+01 1.72 1.114819232e+01 1.74 1.013212606e+01 1.76 9.164468149e+00 1.78 8.235187625e+00 1.80 7.346743083e+00 1.82 6.508673251e+00 1.84 5.729720775e+00 1.86 5.009422678e+00 1.88 4.343052976e+00 1.90 3.725588044e+00 1.92 3.151099433e+00 1.94 2.613671085e+00 1.96 2.109079770e+00 1.98 1.634951841e+00 2.00 1.189983166e+00 2.02 7.744105897e-01 2.04 3.886486255e-01 2.06 3.256040070e-02 2.08 -2.959575338e-01 2.10 -5.994064038e-01 2.12 -8.802500339e-01 2.14 -1.140729071e+00 2.16 -1.382740282e+00 2.18 -1.608000834e+00 2.20 -1.817543548e+00 2.22 -2.012155256e+00 2.24 -2.192624422e+00 2.26 -2.359735161e+00 2.28 -2.514367409e+00 2.30 -2.657121071e+00 2.32 -2.787147586e+00 2.34 -2.903142773e+00 2.36 -3.003993557e+00 2.38 -3.089459363e+00 2.40 -3.160687456e+00 2.42 -3.218969758e+00 2.44 -3.265597442e+00 2.46 -3.301860678e+00 2.48 -3.329048326e+00 2.50 -3.348447340e+00 2.52 -3.361196748e+00 2.54 -3.368044069e+00 2.56 -3.369668051e+00 2.58 -3.366578935e+00 2.60 -3.358977810e+00 2.62 -3.347027806e+00 2.64 -3.330886234e+00 2.66 -3.310703682e+00 2.68 -3.286761980e+00 2.70 -3.259970439e+00 2.72 -3.231404277e+00 2.74 -3.201906314e+00 2.76 -3.172027476e+00 2.78 -3.142288389e+00 2.80 -3.113176929e+00 2.82 -3.084437402e+00 2.84 -3.054862843e+00 2.86 -3.023175197e+00 2.88 -2.988086442e+00 2.90 -2.948471033e+00 2.92 -2.904394097e+00 2.94 -2.856416061e+00 2.96 -2.805083647e+00 2.98 -2.750926425e+00 3.00 -2.694455080e+00 3.02 -2.636159516e+00 3.04 -2.576506778e+00 3.06 -2.515938651e+00 3.08 -2.454816547e+00 3.10 -2.393315501e+00 3.12 -2.331575007e+00 3.14 -2.269734230e+00 3.16 -2.207931695e+00 3.18 -2.146304909e+00 3.20 -2.084989910e+00 3.22 -2.024120748e+00 3.24 -1.963828889e+00 3.26 -1.904242530e+00 3.28 -1.845485838e+00 3.30 -1.787678100e+00 3.32 -1.730911183e+00 3.34 -1.675206390e+00 3.36 -1.620565569e+00 3.38 -1.566981766e+00 3.40 -1.514438155e+00 3.42 -1.462906959e+00 3.44 -1.412348367e+00 3.46 -1.362709422e+00 3.48 -1.313922893e+00 3.50 -1.265906027e+00 3.52 -1.218559155e+00 3.54 -1.171766401e+00 3.56 -1.125478085e+00 3.58 -1.079740235e+00 3.60 -1.034607206e+00 3.62 -9.901521444e-01 3.64 -9.464522543e-01 3.66 -9.035841050e-01 3.68 -8.616235664e-01 3.70 -8.206454472e-01 3.72 -7.807231264e-01 3.74 -7.419281286e-01 3.76 -7.043295449e-01 3.78 -6.679932950e-01 3.80 -6.329812182e-01 3.82 -5.993517916e-01 3.84 -5.671563042e-01 3.86 -5.364368828e-01 3.88 -5.072349927e-01 3.90 -4.795656602e-01 3.92 -4.534582086e-01 3.94 -4.288789393e-01 3.96 -4.058329687e-01 3.98 -3.840128153e-01 4.00 -3.630044158e-01 4.02 -3.433829607e-01 4.04 -3.255621051e-01 4.06 -3.093935641e-01 4.08 -2.925252413e-01 4.10 -2.731396967e-01 4.12 -2.514215503e-01 4.14 -2.281138233e-01 4.16 -2.034387010e-01 4.18 -1.773412298e-01 4.20 -1.502933435e-01 4.22 -1.230975224e-01 4.24 -9.751962268e-02 4.26 -7.481645255e-02 4.28 -5.549367550e-02 4.30 -3.960493223e-02 4.32 -2.695619766e-02 4.34 -1.723919887e-02 4.36 -1.007751292e-02 4.38 -5.083747450e-03 4.40 -1.903928695e-03 4.42 -2.490260626e-04 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00