# 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 = NbTi2 # 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 1.012768869e+02 0.92 9.607712699e+01 0.94 9.111935026e+01 0.96 8.639212370e+01 0.98 8.188458990e+01 1.00 7.758643587e+01 1.02 7.348786366e+01 1.04 6.957956274e+01 1.06 6.585268389e+01 1.08 6.229881458e+01 1.10 5.890995578e+01 1.12 5.567850007e+01 1.14 5.259721097e+01 1.16 4.965920344e+01 1.18 4.685792544e+01 1.20 4.418714062e+01 1.22 4.164091183e+01 1.24 3.921358568e+01 1.26 3.689977786e+01 1.28 3.469435935e+01 1.30 3.259244329e+01 1.32 3.058937270e+01 1.34 2.868070876e+01 1.36 2.686221979e+01 1.38 2.512987082e+01 1.40 2.347981372e+01 1.42 2.190837784e+01 1.44 2.041206124e+01 1.46 1.898752229e+01 1.48 1.763157178e+01 1.50 1.634116544e+01 1.52 1.511339685e+01 1.54 1.394549072e+01 1.56 1.283479659e+01 1.58 1.177878272e+01 1.60 1.077503049e+01 1.62 9.821228915e+00 1.64 8.915169570e+00 1.66 8.054741712e+00 1.68 7.237927681e+00 1.70 6.462798530e+00 1.72 5.727509880e+00 1.74 5.030297988e+00 1.76 4.369476011e+00 1.78 3.743430466e+00 1.80 3.150617858e+00 1.82 2.589561486e+00 1.84 2.058848404e+00 1.86 1.557126535e+00 1.88 1.083101928e+00 1.90 6.355361426e-01 1.92 2.132437749e-01 1.94 -1.849099076e-01 1.96 -5.600112106e-01 1.98 -9.131001512e-01 2.00 -1.245172493e+00 2.02 -1.557181686e+00 2.04 -1.850040707e+00 2.06 -2.124623825e+00 2.08 -2.381768273e+00 2.10 -2.622275845e+00 2.12 -2.846914422e+00 2.14 -3.056419421e+00 2.16 -3.251495183e+00 2.18 -3.432816293e+00 2.20 -3.601028843e+00 2.22 -3.756751636e+00 2.24 -3.900577333e+00 2.26 -4.033073557e+00 2.28 -4.154783936e+00 2.30 -4.266229109e+00 2.32 -4.367907681e+00 2.34 -4.460297143e+00 2.36 -4.543854742e+00 2.38 -4.619018323e+00 2.40 -4.686207127e+00 2.42 -4.745822557e+00 2.44 -4.798248916e+00 2.46 -4.843681357e+00 2.48 -4.870397764e+00 2.50 -4.864720064e+00 2.52 -4.894619230e+00 2.54 -4.918899820e+00 2.56 -4.937861014e+00 2.58 -4.951789220e+00 2.60 -4.960958580e+00 2.62 -4.965631450e+00 2.64 -4.966058872e+00 2.66 -4.962481015e+00 2.68 -4.955127609e+00 2.70 -4.944218359e+00 2.72 -4.929963336e+00 2.74 -4.912563368e+00 2.76 -4.892210399e+00 2.78 -4.869087849e+00 2.80 -4.843370947e+00 2.82 -4.815227061e+00 2.84 -4.784816012e+00 2.86 -4.752290373e+00 2.88 -4.717795763e+00 2.90 -4.681471123e+00 2.92 -4.643448984e+00 2.94 -4.603855727e+00 2.96 -4.562811831e+00 2.98 -4.520432112e+00 3.00 -4.476825948e+00 3.02 -4.430338804e+00 3.04 -4.359697503e+00 3.06 -4.257323567e+00 3.08 -4.212335696e+00 3.10 -4.167620912e+00 3.12 -4.122099295e+00 3.14 -4.075852122e+00 3.16 -4.028956711e+00 3.18 -3.981486579e+00 3.20 -3.933511592e+00 3.22 -3.885098112e+00 3.24 -3.836309140e+00 3.26 -3.787204449e+00 3.28 -3.737840720e+00 3.30 -3.688271663e+00 3.32 -3.638548141e+00 3.34 -3.588718292e+00 3.36 -3.538827636e+00 3.38 -3.488919187e+00 3.40 -3.439033560e+00 3.42 -3.389209071e+00 3.44 -3.339481832e+00 3.46 -3.289885850e+00 3.48 -3.240453116e+00 3.50 -3.191213689e+00 3.52 -3.142195785e+00 3.54 -3.093425855e+00 3.56 -3.044928663e+00 3.58 -2.996727362e+00 3.60 -2.948843563e+00 3.62 -2.901297411e+00 3.64 -2.854107643e+00 3.66 -2.807291659e+00 3.68 -2.760865580e+00 3.70 -2.714844308e+00 3.72 -2.669241585e+00 3.74 -2.624070043e+00 3.76 -2.579341261e+00 3.78 -2.535065814e+00 3.80 -2.491253319e+00 3.82 -2.447912485e+00 3.84 -2.405051157e+00 3.86 -2.362676356e+00 3.88 -2.320794323e+00 3.90 -2.279410557e+00 3.92 -2.238529853e+00 3.94 -2.198156340e+00 3.96 -2.158293510e+00 3.98 -2.118944258e+00 4.00 -2.080110911e+00 4.02 -2.041795256e+00 4.04 -2.003998573e+00 4.06 -1.966721661e+00 4.08 -1.929964865e+00 4.10 -1.893728102e+00 4.12 -1.858010885e+00 4.14 -1.822812344e+00 4.16 -1.788131255e+00 4.18 -1.753966052e+00 4.20 -1.720314856e+00 4.22 -1.687175489e+00 4.24 -1.654545494e+00 4.26 -1.621629150e+00 4.28 -1.572216704e+00 4.30 -1.454904749e+00 4.32 -1.284315892e+00 4.34 -1.241596163e+00 4.36 -1.218582145e+00 4.38 -1.195889261e+00 4.40 -1.173517067e+00 4.42 -1.151464922e+00 4.44 -1.129731992e+00 4.46 -1.108317265e+00 4.48 -1.087219559e+00 4.50 -1.066437531e+00 4.52 -1.045969683e+00 4.54 -1.025814377e+00 4.56 -1.005969839e+00 4.58 -9.864341657e-01 4.60 -9.672053363e-01 4.62 -9.482812166e-01 4.64 -9.296595675e-01 4.66 -9.113380515e-01 4.68 -8.933142392e-01 4.70 -8.755856154e-01 4.72 -8.581495857e-01 4.74 -8.410034815e-01 4.76 -8.241445665e-01 4.78 -8.075700411e-01 4.80 -7.912770482e-01 4.82 -7.752626776e-01 4.84 -7.595239712e-01 4.86 -7.440579271e-01 4.88 -7.288615038e-01 4.90 -7.139316251e-01 4.92 -6.979237794e-01 4.94 -6.638296789e-01 4.96 -5.652629327e-01 4.98 -3.272202014e-01 5.00 -2.596578814e-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