# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaZr2 # 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 5.473305797e+02 0.92 5.187197247e+02 0.94 4.915030795e+02 0.96 4.656156028e+02 0.98 4.409951887e+02 1.00 4.175825372e+02 1.02 3.953210314e+02 1.04 3.741566189e+02 1.06 3.540376987e+02 1.08 3.349150133e+02 1.10 3.167415453e+02 1.12 2.994724178e+02 1.14 2.830648004e+02 1.16 2.674778181e+02 1.18 2.526724646e+02 1.20 2.386115197e+02 1.22 2.252594694e+02 1.24 2.125824307e+02 1.26 2.005480785e+02 1.28 1.891255761e+02 1.30 1.782855091e+02 1.32 1.679998217e+02 1.34 1.582417560e+02 1.36 1.489857937e+02 1.38 1.402076009e+02 1.40 1.318839743e+02 1.42 1.239927912e+02 1.44 1.165129604e+02 1.46 1.094243754e+02 1.48 1.027078710e+02 1.50 9.634517968e+01 1.52 9.031889168e+01 1.54 8.461241595e+01 1.56 7.920994299e+01 1.58 7.409640945e+01 1.60 6.925746412e+01 1.62 6.467943553e+01 1.64 6.034930099e+01 1.66 5.625465691e+01 1.68 5.238369051e+01 1.70 4.872515277e+01 1.72 4.526833254e+01 1.74 4.200303188e+01 1.76 3.891954240e+01 1.78 3.600862273e+01 1.80 3.326147696e+01 1.82 3.066973406e+01 1.84 2.822542817e+01 1.86 2.592097988e+01 1.88 2.374917820e+01 1.90 2.170316348e+01 1.92 1.977641101e+01 1.94 1.796271537e+01 1.96 1.625617556e+01 1.98 1.465118064e+01 2.00 1.314239621e+01 2.02 1.172475136e+01 2.04 1.039342628e+01 2.06 9.143840392e+00 2.08 7.971641065e+00 2.10 6.872692804e+00 2.12 5.843066954e+00 2.14 4.879048383e+00 2.16 3.977257173e+00 2.18 3.133975177e+00 2.20 2.346140939e+00 2.22 1.610760002e+00 2.24 9.249533309e-01 2.26 2.859886526e-01 2.28 -3.087266116e-01 2.30 -8.616520895e-01 2.32 -1.375120908e+00 2.34 -1.851345820e+00 2.36 -2.292425059e+00 2.38 -2.700347929e+00 2.40 -3.077000116e+00 2.42 -3.424168764e+00 2.44 -3.743547316e+00 2.46 -4.036740116e+00 2.48 -4.305266808e+00 2.50 -4.550566524e+00 2.52 -4.774001871e+00 2.54 -4.976862736e+00 2.56 -5.160369910e+00 2.58 -5.325678537e+00 2.60 -5.473881409e+00 2.62 -5.606012092e+00 2.64 -5.723047918e+00 2.66 -5.825912823e+00 2.68 -5.915480055e+00 2.70 -5.992574757e+00 2.72 -6.057976423e+00 2.74 -6.112421232e+00 2.76 -6.156604284e+00 2.78 -6.191181716e+00 2.80 -6.216772727e+00 2.82 -6.233961502e+00 2.84 -6.243299041e+00 2.86 -6.245304913e+00 2.88 -6.240468913e+00 2.90 -6.229252648e+00 2.92 -6.212091048e+00 2.94 -6.189393805e+00 2.96 -6.161546740e+00 2.98 -6.128913109e+00 3.00 -6.091849419e+00 3.02 -6.050508512e+00 3.04 -6.002521184e+00 3.06 -5.947447386e+00 3.08 -5.896551524e+00 3.10 -5.843033721e+00 3.12 -5.787021578e+00 3.14 -5.728764805e+00 3.16 -5.668494873e+00 3.18 -5.606426269e+00 3.20 -5.542757688e+00 3.22 -5.477673161e+00 3.24 -5.411343128e+00 3.26 -5.343925451e+00 3.28 -5.275566381e+00 3.30 -5.206401467e+00 3.32 -5.136556420e+00 3.34 -5.066147934e+00 3.36 -4.995284455e+00 3.38 -4.924066910e+00 3.40 -4.852589398e+00 3.42 -4.780939832e+00 3.44 -4.709200546e+00 3.46 -4.637448858e+00 3.48 -4.565757601e+00 3.50 -4.494195605e+00 3.52 -4.422828145e+00 3.54 -4.351717354e+00 3.56 -4.280922587e+00 3.58 -4.210500752e+00 3.60 -4.140506603e+00 3.62 -4.070992986e+00 3.64 -4.002011054e+00 3.66 -3.933610433e+00 3.68 -3.865839357e+00 3.70 -3.798744761e+00 3.72 -3.732372328e+00 3.74 -3.666766517e+00 3.76 -3.601970533e+00 3.78 -3.538026283e+00 3.80 -3.474974287e+00 3.82 -3.412853569e+00 3.84 -3.351701517e+00 3.86 -3.291553725e+00 3.88 -3.232443817e+00 3.90 -3.174403255e+00 3.92 -3.117461145e+00 3.94 -3.061644033e+00 3.96 -3.006975708e+00 3.98 -2.953477010e+00 4.00 -2.901165651e+00 4.02 -2.850056053e+00 4.04 -2.800159208e+00 4.06 -2.751482564e+00 4.08 -2.704029940e+00 4.10 -2.657801476e+00 4.12 -2.612793613e+00 4.14 -2.568999113e+00 4.16 -2.526407117e+00 4.18 -2.485003236e+00 4.20 -2.444769683e+00 4.22 -2.405685432e+00 4.24 -2.367726419e+00 4.26 -2.329202165e+00 4.28 -2.260894867e+00 4.30 -2.148471690e+00 4.32 -2.069931667e+00 4.34 -2.039282736e+00 4.36 -2.024159443e+00 4.38 -2.009061252e+00 4.40 -1.993983226e+00 4.42 -1.978920818e+00 4.44 -1.963869863e+00 4.46 -1.948826568e+00 4.48 -1.933787500e+00 4.50 -1.918749579e+00 4.52 -1.903710062e+00 4.54 -1.888666537e+00 4.56 -1.873616908e+00 4.58 -1.858559385e+00 4.60 -1.843492473e+00 4.62 -1.828414958e+00 4.64 -1.813325897e+00 4.66 -1.798224607e+00 4.68 -1.783110651e+00 4.70 -1.767983829e+00 4.72 -1.752844164e+00 4.74 -1.737691894e+00 4.76 -1.722527456e+00 4.78 -1.707351481e+00 4.80 -1.692164776e+00 4.82 -1.676968322e+00 4.84 -1.661763255e+00 4.86 -1.646550862e+00 4.88 -1.631332568e+00 4.90 -1.616109928e+00 4.92 -1.596913834e+00 4.94 -1.522951229e+00 4.96 -1.263100965e+00 4.98 -6.682751045e-01 5.00 -5.673317672e-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