# 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 = Nb2Zr # 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 6.423577948e+02 0.92 6.075736992e+02 0.94 5.745340888e+02 0.96 5.431561114e+02 0.98 5.133606774e+02 1.00 4.850722949e+02 1.02 4.582189124e+02 1.04 4.327317683e+02 1.06 4.085452459e+02 1.08 3.855967356e+02 1.10 3.638265023e+02 1.12 3.431775587e+02 1.14 3.235955438e+02 1.16 3.050286071e+02 1.18 2.874272968e+02 1.20 2.707444538e+02 1.22 2.549351095e+02 1.24 2.399563886e+02 1.26 2.257674153e+02 1.28 2.123292244e+02 1.30 1.996046755e+02 1.32 1.875583713e+02 1.34 1.761565795e+02 1.36 1.653671576e+02 1.38 1.551594816e+02 1.40 1.455043770e+02 1.42 1.363740537e+02 1.44 1.277420433e+02 1.46 1.195831387e+02 1.48 1.118733370e+02 1.50 1.045897846e+02 1.52 9.771072506e+01 1.54 9.121544834e+01 1.56 8.508424329e+01 1.58 7.929835169e+01 1.60 7.383992437e+01 1.62 6.869197938e+01 1.64 6.383836193e+01 1.66 5.926370606e+01 1.68 5.495339814e+01 1.70 5.089354190e+01 1.72 4.707092496e+01 1.74 4.347298702e+01 1.76 4.008778930e+01 1.78 3.690398540e+01 1.80 3.391079359e+01 1.82 3.109797008e+01 1.84 2.845578375e+01 1.86 2.597499188e+01 1.88 2.364681698e+01 1.90 2.146292473e+01 1.92 1.941540286e+01 1.94 1.749674099e+01 1.96 1.569981142e+01 1.98 1.401785081e+01 2.00 1.244444259e+01 2.02 1.097350031e+01 2.04 9.599251662e+00 2.06 8.316223250e+00 2.08 7.119226112e+00 2.10 6.003341827e+00 2.12 4.963909332e+00 2.14 3.996512318e+00 2.16 3.096967200e+00 2.18 2.261311687e+00 2.20 1.485793839e+00 2.22 7.668616542e-01 2.24 1.011531602e-01 2.26 -5.145130663e-01 2.28 -1.083146908e+00 2.30 -1.607595290e+00 2.32 -2.090550383e+00 2.34 -2.534557387e+00 2.36 -2.942021964e+00 2.38 -3.315217320e+00 2.40 -3.656290931e+00 2.42 -3.967270967e+00 2.44 -4.250072405e+00 2.46 -4.506503001e+00 2.48 -4.738281060e+00 2.50 -4.947031079e+00 2.52 -5.134201589e+00 2.54 -5.301264302e+00 2.56 -5.449567737e+00 2.58 -5.580382468e+00 2.60 -5.694905236e+00 2.62 -5.794262844e+00 2.64 -5.879515872e+00 2.66 -5.951662206e+00 2.68 -6.011640388e+00 2.70 -6.060332805e+00 2.72 -6.098568718e+00 2.74 -6.127127133e+00 2.76 -6.146739542e+00 2.78 -6.158092515e+00 2.80 -6.161830160e+00 2.82 -6.158556470e+00 2.84 -6.148837539e+00 2.86 -6.133203673e+00 2.88 -6.112151390e+00 2.90 -6.086145314e+00 2.92 -6.055619980e+00 2.94 -6.020981541e+00 2.96 -5.982609381e+00 2.98 -5.940858084e+00 3.00 -5.896076393e+00 3.02 -5.848609994e+00 3.04 -5.798754813e+00 3.06 -5.746800204e+00 3.08 -5.693137431e+00 3.10 -5.637946354e+00 3.12 -5.581459310e+00 3.14 -5.523891188e+00 3.16 -5.465439143e+00 3.18 -5.406283759e+00 3.20 -5.346590137e+00 3.22 -5.286508929e+00 3.24 -5.226177310e+00 3.26 -5.165719892e+00 3.28 -5.105249590e+00 3.30 -5.044868429e+00 3.32 -4.984668313e+00 3.34 -4.924731743e+00 3.36 -4.865132491e+00 3.38 -4.805936240e+00 3.40 -4.747201178e+00 3.42 -4.688978562e+00 3.44 -4.631313242e+00 3.46 -4.574244159e+00 3.48 -4.517804802e+00 3.50 -4.462023651e+00 3.52 -4.406924576e+00 3.54 -4.352527222e+00 3.56 -4.298847367e+00 3.58 -4.245897251e+00 3.60 -4.193685889e+00 3.62 -4.142219362e+00 3.64 -4.091501090e+00 3.66 -4.041532083e+00 3.68 -3.992311174e+00 3.70 -3.943835243e+00 3.72 -3.896099420e+00 3.74 -3.849097271e+00 3.76 -3.802820978e+00 3.78 -3.757261497e+00 3.80 -3.712408717e+00 3.82 -3.668251589e+00 3.84 -3.624778265e+00 3.86 -3.581976210e+00 3.88 -3.539832315e+00 3.90 -3.498332998e+00 3.92 -3.457464293e+00 3.94 -3.417211939e+00 3.96 -3.377561455e+00 3.98 -3.338498214e+00 4.00 -3.300007501e+00 4.02 -3.262074579e+00 4.04 -3.224684738e+00 4.06 -3.187823343e+00 4.08 -3.151475878e+00 4.10 -3.115627984e+00 4.12 -3.080265494e+00 4.14 -3.045374464e+00 4.16 -3.010941196e+00 4.18 -2.976952269e+00 4.20 -2.943394551e+00 4.22 -2.910255224e+00 4.24 -2.877521794e+00 4.26 -2.844584910e+00 4.28 -2.799456761e+00 4.30 -2.710223842e+00 4.32 -2.570436655e+00 4.34 -2.512257355e+00 4.36 -2.487360464e+00 4.38 -2.462656775e+00 4.40 -2.438139042e+00 4.42 -2.413800398e+00 4.44 -2.389634345e+00 4.46 -2.365634751e+00 4.48 -2.341795842e+00 4.50 -2.318112192e+00 4.52 -2.294578720e+00 4.54 -2.271190676e+00 4.56 -2.247943635e+00 4.58 -2.224833486e+00 4.60 -2.201856427e+00 4.62 -2.179008946e+00 4.64 -2.156287823e+00 4.66 -2.133690108e+00 4.68 -2.111213121e+00 4.70 -2.088854435e+00 4.72 -2.066611869e+00 4.74 -2.044483476e+00 4.76 -2.022467535e+00 4.78 -2.000562539e+00 4.80 -1.978767188e+00 4.82 -1.957080373e+00 4.84 -1.935501175e+00 4.86 -1.914028847e+00 4.88 -1.892662811e+00 4.90 -1.871402643e+00 4.92 -1.845253209e+00 4.94 -1.750686370e+00 4.96 -1.428359015e+00 4.98 -7.231955065e-01 5.00 -6.151605098e-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