# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuPd2 # 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 8.616205164e+02 0.86 7.765599348e+02 0.88 7.006354509e+02 0.90 6.327922161e+02 0.92 5.721109893e+02 0.94 5.177802333e+02 0.96 4.690940205e+02 0.98 4.254207437e+02 1.00 3.862116810e+02 1.02 3.509723180e+02 1.04 3.192710739e+02 1.06 2.907271675e+02 1.08 2.649964125e+02 1.10 2.417791436e+02 1.12 2.208069444e+02 1.14 2.018396458e+02 1.16 1.846630132e+02 1.18 1.690913261e+02 1.20 1.549574340e+02 1.22 1.421108391e+02 1.24 1.304209799e+02 1.26 1.197692241e+02 1.28 1.100511941e+02 1.30 1.011717564e+02 1.32 9.304886886e+01 1.34 8.560864830e+01 1.36 7.878437719e+01 1.38 7.251600923e+01 1.40 6.675236234e+01 1.42 6.144546132e+01 1.44 5.655421366e+01 1.46 5.204081881e+01 1.48 4.787131356e+01 1.50 4.401545310e+01 1.52 4.044586165e+01 1.54 3.713757317e+01 1.56 3.406863159e+01 1.58 3.121919620e+01 1.60 2.856982013e+01 1.62 2.611378395e+01 1.64 2.383527942e+01 1.66 2.172149237e+01 1.68 1.976056639e+01 1.70 1.794166474e+01 1.72 1.625482755e+01 1.74 1.466748683e+01 1.76 1.319704668e+01 1.78 1.181793751e+01 1.80 1.052664302e+01 1.82 9.319102657e+00 1.84 8.191254844e+00 1.86 7.139286700e+00 1.88 6.159443143e+00 1.90 5.248047102e+00 1.92 4.401999526e+00 1.94 3.618027354e+00 1.96 2.892940365e+00 1.98 2.223314426e+00 2.00 1.606218771e+00 2.02 1.038886491e+00 2.04 5.184804918e-01 2.06 4.197958209e-02 2.08 -3.928099511e-01 2.10 -7.882776768e-01 2.12 -1.147352564e+00 2.14 -1.471894384e+00 2.16 -1.764684949e+00 2.18 -2.027663106e+00 2.20 -2.262813953e+00 2.22 -2.472056948e+00 2.24 -2.657211958e+00 2.26 -2.820001559e+00 2.28 -2.961996821e+00 2.30 -3.084451298e+00 2.32 -3.189437429e+00 2.34 -3.278062032e+00 2.36 -3.351600244e+00 2.38 -3.411253178e+00 2.40 -3.457523471e+00 2.42 -3.492021765e+00 2.44 -3.515816285e+00 2.46 -3.529830500e+00 2.48 -3.534926602e+00 2.50 -3.531908861e+00 2.52 -3.521526758e+00 2.54 -3.504478018e+00 2.56 -3.481411539e+00 2.58 -3.452898755e+00 2.60 -3.420930011e+00 2.62 -3.384985132e+00 2.64 -3.345025819e+00 2.66 -3.301039525e+00 2.68 -3.254312475e+00 2.70 -3.204909249e+00 2.72 -3.153181223e+00 2.74 -3.099442255e+00 2.76 -3.044124732e+00 2.78 -2.986324576e+00 2.80 -2.926905168e+00 2.82 -2.866614475e+00 2.84 -2.805656205e+00 2.86 -2.744222748e+00 2.88 -2.682488559e+00 2.90 -2.620612346e+00 2.92 -2.558738211e+00 2.94 -2.496996701e+00 2.96 -2.435505808e+00 2.98 -2.374371908e+00 3.00 -2.313690592e+00 3.02 -2.253550385e+00 3.04 -2.194299572e+00 3.06 -2.136088299e+00 3.08 -2.078584951e+00 3.10 -2.021849105e+00 3.12 -1.965928918e+00 3.14 -1.910866065e+00 3.16 -1.856696602e+00 3.18 -1.803451397e+00 3.20 -1.751156294e+00 3.22 -1.699833008e+00 3.24 -1.649489177e+00 3.26 -1.601024000e+00 3.28 -1.553839700e+00 3.30 -1.507593842e+00 3.32 -1.462281091e+00 3.34 -1.417854750e+00 3.36 -1.374270505e+00 3.38 -1.331579124e+00 3.40 -1.289800535e+00 3.42 -1.248874610e+00 3.44 -1.208729181e+00 3.46 -1.169411104e+00 3.48 -1.131014849e+00 3.50 -1.093611666e+00 3.52 -1.057211214e+00 3.54 -1.021778512e+00 3.56 -9.872899167e-01 3.58 -9.537262165e-01 3.60 -9.210673801e-01 3.62 -8.892924027e-01 3.64 -8.583906496e-01 3.66 -8.283527120e-01 3.68 -7.991669891e-01 3.70 -7.708184673e-01 3.72 -7.432427718e-01 3.74 -7.164222862e-01 3.76 -6.903736187e-01 3.78 -6.651009358e-01 3.80 -6.406034927e-01 3.82 -6.168822716e-01 3.84 -5.939347692e-01 3.86 -5.717732510e-01 3.88 -5.504286279e-01 3.90 -5.297870180e-01 3.92 -5.097428433e-01 3.94 -4.902496985e-01 3.96 -4.712731382e-01 3.98 -4.527878278e-01 4.00 -4.347755316e-01 4.02 -4.172234571e-01 4.04 -4.001228942e-01 4.06 -3.834784233e-01 4.08 -3.673155523e-01 4.10 -3.515781657e-01 4.12 -3.361866506e-01 4.14 -3.211405739e-01 4.16 -3.064506402e-01 4.18 -2.921252848e-01 4.20 -2.781709342e-01 4.22 -2.645922289e-01 4.24 -2.513922174e-01 4.26 -2.385725238e-01 4.28 -2.261334987e-01 4.30 -2.140743485e-01 4.32 -2.023931523e-01 4.34 -1.910672911e-01 4.36 -1.800966895e-01 4.38 -1.694987756e-01 4.40 -1.592848829e-01 4.42 -1.494612848e-01 4.44 -1.400300802e-01 4.46 -1.309899487e-01 4.48 -1.223367948e-01 4.50 -1.140642955e-01 4.52 -1.061643647e-01 4.54 -9.862754546e-02 4.56 -9.144334006e-02 4.58 -8.460244713e-02 4.60 -7.850022850e-02 4.62 -7.308654437e-02 4.64 -6.792920312e-02 4.66 -6.301869868e-02 4.68 -5.834545845e-02 4.70 -5.389992713e-02 4.72 -4.967263515e-02 4.74 -4.565425417e-02 4.76 -4.183564034e-02 4.78 -3.820786885e-02 4.80 -3.476226025e-02 4.82 -3.149039999e-02 4.84 -2.838415230e-02 4.86 -2.543566918e-02 4.88 -2.263739611e-02 4.90 -1.998207365e-02 4.92 -1.746240282e-02 4.94 -1.504096738e-02 4.96 -1.329108707e-02 4.98 -1.214457361e-02 5.00 -1.103621232e-02 5.02 -9.986264924e-03 5.04 -8.991914128e-03 5.06 -8.050320347e-03 5.08 -7.158776137e-03 5.10 -6.314702126e-03 5.12 -5.515642703e-03 5.14 -4.759261531e-03 5.16 -4.043336969e-03 5.18 -3.365757465e-03 5.20 -2.724516934e-03 5.22 -2.117710191e-03 5.24 -1.543528451e-03 5.26 -1.000254940e-03 5.28 -4.865759396e-04 5.30 -7.623518406e-16 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