# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = NbNi2 # 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 2026-08-31 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 4.483710635e+02 0.92 4.218476697e+02 0.94 3.967930449e+02 0.96 3.731288900e+02 0.98 3.507809610e+02 1.00 3.296788653e+02 1.02 3.097558675e+02 1.04 2.909487048e+02 1.06 2.731974116e+02 1.08 2.564451520e+02 1.10 2.406380613e+02 1.12 2.257250946e+02 1.14 2.116578837e+02 1.16 1.983905998e+02 1.18 1.858798241e+02 1.20 1.740844244e+02 1.22 1.629654377e+02 1.24 1.524859586e+02 1.26 1.426110341e+02 1.28 1.333075619e+02 1.30 1.245441960e+02 1.32 1.162912551e+02 1.34 1.085206367e+02 1.36 1.012057353e+02 1.38 9.432136469e+01 1.40 8.784368379e+01 1.42 8.175012708e+01 1.44 7.601933778e+01 1.46 7.063110483e+01 1.48 6.556630298e+01 1.50 6.080683589e+01 1.52 5.633558222e+01 1.54 5.213634444e+01 1.56 4.819380024e+01 1.58 4.449345649e+01 1.60 4.102160551e+01 1.62 3.776528361e+01 1.64 3.471223186e+01 1.66 3.185085866e+01 1.68 2.917020451e+01 1.70 2.665990845e+01 1.72 2.431017622e+01 1.74 2.211175020e+01 1.76 2.005588081e+01 1.78 1.813429940e+01 1.80 1.633919265e+01 1.82 1.466317816e+01 1.84 1.309928145e+01 1.86 1.164091408e+01 1.88 1.028185295e+01 1.90 9.016220693e+00 1.92 7.838467067e+00 1.94 6.743351340e+00 1.96 5.725925622e+00 1.98 4.781519047e+00 2.00 3.905722792e+00 2.02 3.094375918e+00 2.04 2.343551916e+00 2.06 1.649545995e+00 2.08 1.008863041e+00 2.10 4.182061962e-01 2.12 -1.255339349e-01 2.14 -6.252895099e-01 2.16 -1.083825144e+00 2.18 -1.503747064e+00 2.20 -1.887511794e+00 2.22 -2.237434373e+00 2.24 -2.555696119e+00 2.26 -2.844352005e+00 2.28 -3.105337613e+00 2.30 -3.340475727e+00 2.32 -3.551482578e+00 2.34 -3.739973740e+00 2.36 -3.907469716e+00 2.38 -4.055401228e+00 2.40 -4.185114209e+00 2.42 -4.297874539e+00 2.44 -4.394872514e+00 2.46 -4.477227081e+00 2.48 -4.545989841e+00 2.50 -4.602148832e+00 2.52 -4.646632107e+00 2.54 -4.680311129e+00 2.56 -4.704003964e+00 2.58 -4.718478307e+00 2.60 -4.724454350e+00 2.62 -4.722607483e+00 2.64 -4.713570849e+00 2.66 -4.697937768e+00 2.68 -4.676264015e+00 2.70 -4.649069983e+00 2.72 -4.616842724e+00 2.74 -4.580037871e+00 2.76 -4.539081468e+00 2.78 -4.494371687e+00 2.80 -4.446280450e+00 2.82 -4.395154975e+00 2.84 -4.341319215e+00 2.86 -4.285075235e+00 2.88 -4.226704506e+00 2.90 -4.166469122e+00 2.92 -4.104612956e+00 2.94 -4.041362750e+00 2.96 -3.976929140e+00 2.98 -3.911507628e+00 3.00 -3.845279496e+00 3.02 -3.778422028e+00 3.04 -3.711205995e+00 3.06 -3.643815331e+00 3.08 -3.575914504e+00 3.10 -3.507922902e+00 3.12 -3.439959065e+00 3.14 -3.372126369e+00 3.16 -3.304519650e+00 3.18 -3.237225752e+00 3.20 -3.170324031e+00 3.22 -3.103886837e+00 3.24 -3.037979967e+00 3.26 -2.972663086e+00 3.28 -2.907990137e+00 3.30 -2.844009709e+00 3.32 -2.780765399e+00 3.34 -2.718296146e+00 3.36 -2.656636542e+00 3.38 -2.595817133e+00 3.40 -2.535864695e+00 3.42 -2.476802499e+00 3.44 -2.418650554e+00 3.46 -2.361425839e+00 3.48 -2.305142525e+00 3.50 -2.249812175e+00 3.52 -2.195443937e+00 3.54 -2.142044727e+00 3.56 -2.089619396e+00 3.58 -2.038170887e+00 3.60 -1.987700391e+00 3.62 -1.938207477e+00 3.64 -1.889690234e+00 3.66 -1.842145383e+00 3.68 -1.795568399e+00 3.70 -1.749953619e+00 3.72 -1.705294336e+00 3.74 -1.661582901e+00 3.76 -1.618810808e+00 3.78 -1.576968774e+00 3.80 -1.536046820e+00 3.82 -1.496034340e+00 3.84 -1.456920171e+00 3.86 -1.418692651e+00 3.88 -1.381339681e+00 3.90 -1.344848777e+00 3.92 -1.309207123e+00 3.94 -1.274401614e+00 3.96 -1.240418903e+00 3.98 -1.207245440e+00 4.00 -1.174867509e+00 4.02 -1.143271263e+00 4.04 -1.112442759e+00 4.06 -1.082367981e+00 4.08 -1.053032875e+00 4.10 -1.024423368e+00 4.12 -9.965253961e-01 4.14 -9.693249215e-01 4.16 -9.428079556e-01 4.18 -9.169605752e-01 4.20 -8.917689391e-01 4.22 -8.672193034e-01 4.24 -8.432980346e-01 4.26 -8.199265796e-01 4.28 -7.957389520e-01 4.30 -7.658867788e-01 4.32 -7.279785453e-01 4.34 -7.043776287e-01 4.36 -6.850640940e-01 4.38 -6.662532969e-01 4.40 -6.479335841e-01 4.42 -6.300934798e-01 4.44 -6.127216889e-01 4.46 -5.958071012e-01 4.48 -5.793387934e-01 4.50 -5.633060317e-01 4.52 -5.476982734e-01 4.54 -5.325051681e-01 4.56 -5.177165588e-01 4.58 -5.033224820e-01 4.60 -4.893131683e-01 4.62 -4.756790415e-01 4.64 -4.624107189e-01 4.66 -4.494990098e-01 4.68 -4.369349149e-01 4.70 -4.247096251e-01 4.72 -4.128145194e-01 4.74 -4.012411641e-01 4.76 -3.899813103e-01 4.78 -3.790268925e-01 4.80 -3.683700257e-01 4.82 -3.580030041e-01 4.84 -3.479182981e-01 4.86 -3.381085520e-01 4.88 -3.285665815e-01 4.90 -3.192853713e-01 4.92 -3.097617640e-01 4.94 -2.937158471e-01 4.96 -2.531431256e-01 4.98 -1.525210087e-01 5.00 -1.780217523e-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