# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlNi2 # 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 2.291613738e+02 0.92 2.140169075e+02 0.94 1.997998448e+02 0.96 1.864556601e+02 0.98 1.739329437e+02 1.00 1.621832277e+02 1.02 1.511608212e+02 1.04 1.408226552e+02 1.06 1.311281350e+02 1.08 1.220390019e+02 1.10 1.135192016e+02 1.12 1.055347602e+02 1.14 9.805366753e+01 1.16 9.104576557e+01 1.18 8.448264458e+01 1.20 7.833754411e+01 1.22 7.258525955e+01 1.24 6.720205413e+01 1.26 6.216557565e+01 1.28 5.745477771e+01 1.30 5.304984563e+01 1.32 4.893212620e+01 1.34 4.508406147e+01 1.36 4.148912627e+01 1.38 3.813176914e+01 1.40 3.499735656e+01 1.42 3.207212038e+01 1.44 2.934310811e+01 1.46 2.679813605e+01 1.48 2.442574502e+01 1.50 2.221515857e+01 1.52 2.015624362e+01 1.54 1.823947320e+01 1.56 1.645589135e+01 1.58 1.479708004e+01 1.60 1.325512789e+01 1.62 1.182260068e+01 1.64 1.049251358e+01 1.66 9.258304889e+00 1.68 8.113811283e+00 1.70 7.053244519e+00 1.72 6.071169387e+00 1.74 5.162483001e+00 1.76 4.322395208e+00 1.78 3.546410143e+00 1.80 2.830308860e+00 1.82 2.170132917e+00 1.84 1.562168935e+00 1.86 1.002934048e+00 1.88 4.891621601e-01 1.90 1.779102653e-02 1.92 -4.140499266e-01 1.94 -8.090510967e-01 1.96 -1.169733498e+00 1.98 -1.498458960e+00 2.00 -1.797439723e+00 2.02 -2.068747459e+00 2.04 -2.314321792e+00 2.06 -2.535978306e+00 2.08 -2.735416078e+00 2.10 -2.914224791e+00 2.12 -3.073891405e+00 2.14 -3.215806450e+00 2.16 -3.341269948e+00 2.18 -3.451496974e+00 2.20 -3.547622901e+00 2.22 -3.630708330e+00 2.24 -3.701743720e+00 2.26 -3.761653752e+00 2.28 -3.811301432e+00 2.30 -3.851491935e+00 2.32 -3.882976246e+00 2.34 -3.906454553e+00 2.36 -3.922579453e+00 2.38 -3.931958965e+00 2.40 -3.935159353e+00 2.42 -3.932707784e+00 2.44 -3.925094825e+00 2.46 -3.912776781e+00 2.48 -3.896177903e+00 2.50 -3.875692449e+00 2.52 -3.851686626e+00 2.54 -3.824500412e+00 2.56 -3.794449260e+00 2.58 -3.761825708e+00 2.60 -3.726900879e+00 2.62 -3.689925891e+00 2.64 -3.651133185e+00 2.66 -3.610737761e+00 2.68 -3.568938344e+00 2.70 -3.525918473e+00 2.72 -3.481847524e+00 2.74 -3.436881666e+00 2.76 -3.391164758e+00 2.78 -3.344829192e+00 2.80 -3.297996672e+00 2.82 -3.250778961e+00 2.84 -3.203278559e+00 2.86 -3.155589356e+00 2.88 -3.107797233e+00 2.90 -3.059980624e+00 2.92 -3.012211046e+00 2.94 -2.964553594e+00 2.96 -2.917067396e+00 2.98 -2.869806051e+00 3.00 -2.822818025e+00 3.02 -2.776147033e+00 3.04 -2.729832387e+00 3.06 -2.683909320e+00 3.08 -2.638409291e+00 3.10 -2.593360284e+00 3.12 -2.548787056e+00 3.14 -2.504711396e+00 3.16 -2.461152351e+00 3.18 -2.418126439e+00 3.20 -2.375647857e+00 3.22 -2.333728660e+00 3.24 -2.292378937e+00 3.26 -2.251606974e+00 3.28 -2.211419400e+00 3.30 -2.171821331e+00 3.32 -2.132816497e+00 3.34 -2.094407361e+00 3.36 -2.056595233e+00 3.38 -2.019380371e+00 3.40 -1.982762082e+00 3.42 -1.946738803e+00 3.44 -1.911308191e+00 3.46 -1.876467193e+00 3.48 -1.842212121e+00 3.50 -1.808538716e+00 3.52 -1.775442205e+00 3.54 -1.742917361e+00 3.56 -1.710958554e+00 3.58 -1.679559792e+00 3.60 -1.648714774e+00 3.62 -1.618416922e+00 3.64 -1.588659423e+00 3.66 -1.559435257e+00 3.68 -1.530737236e+00 3.70 -1.502558026e+00 3.72 -1.474890175e+00 3.74 -1.447726138e+00 3.76 -1.421058295e+00 3.78 -1.394878976e+00 3.80 -1.369180475e+00 3.82 -1.343955068e+00 3.84 -1.319195027e+00 3.86 -1.294892633e+00 3.88 -1.271040192e+00 3.90 -1.247630041e+00 3.92 -1.224654558e+00 3.94 -1.202106175e+00 3.96 -1.179977382e+00 3.98 -1.158260737e+00 4.00 -1.136948869e+00 4.02 -1.116034485e+00 4.04 -1.095510374e+00 4.06 -1.075369413e+00 4.08 -1.055604569e+00 4.10 -1.036208904e+00 4.12 -1.017175572e+00 4.14 -9.984978287e-01 4.16 -9.801690288e-01 4.18 -9.621826278e-01 4.20 -9.445321840e-01 4.22 -9.272113587e-01 4.24 -9.102139169e-01 4.26 -8.936213779e-01 4.28 -8.792254784e-01 4.30 -8.717743569e-01 4.32 -8.707291550e-01 4.34 -8.586689267e-01 4.36 -8.432713475e-01 4.38 -8.281416743e-01 4.40 -8.132751736e-01 4.42 -7.986671965e-01 4.44 -7.843131778e-01 4.46 -7.702086349e-01 4.48 -7.563491675e-01 4.50 -7.427304559e-01 4.52 -7.293482602e-01 4.54 -7.161984192e-01 4.56 -7.032768495e-01 4.58 -6.905795436e-01 4.60 -6.781025694e-01 4.62 -6.658420687e-01 4.64 -6.537942558e-01 4.66 -6.419554166e-01 4.68 -6.303219068e-01 4.70 -6.188901511e-01 4.72 -6.076566418e-01 4.74 -5.966179373e-01 4.76 -5.857706612e-01 4.78 -5.751115006e-01 4.80 -5.646372051e-01 4.82 -5.543445858e-01 4.84 -5.442305135e-01 4.86 -5.342919178e-01 4.88 -5.245257860e-01 4.90 -5.149291618e-01 4.92 -5.046475571e-01 4.94 -4.827069749e-01 4.96 -4.173912588e-01 4.98 -2.494033099e-01 5.00 -2.623002878e-22 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