# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = AlTi2 # 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 2025-07-01 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 3.941132468e+02 0.92 3.637813658e+02 0.94 3.358372886e+02 0.96 3.098338064e+02 0.98 2.857506799e+02 1.00 2.635279690e+02 1.02 2.430787591e+02 1.04 2.242997675e+02 1.06 2.070791039e+02 1.08 1.913018617e+02 1.10 1.768540549e+02 1.12 1.636253102e+02 1.14 1.515106253e+02 1.16 1.404114328e+02 1.18 1.302361576e+02 1.20 1.209004093e+02 1.22 1.123269150e+02 1.24 1.044452793e+02 1.26 9.719162823e+01 1.28 9.050827218e+01 1.30 8.444285164e+01 1.32 7.942317598e+01 1.34 7.526290065e+01 1.36 7.173016890e+01 1.38 6.864337456e+01 1.40 6.586265712e+01 1.42 6.328245007e+01 1.44 6.082507533e+01 1.46 5.843528841e+01 1.48 5.607565836e+01 1.50 5.372268866e+01 1.52 5.136358919e+01 1.54 4.899360880e+01 1.56 4.661385607e+01 1.58 4.422953693e+01 1.60 4.184854613e+01 1.62 3.948035917e+01 1.64 3.713517486e+01 1.66 3.482326663e+01 1.68 3.255450577e+01 1.70 3.033802471e+01 1.72 2.818199342e+01 1.74 2.609348547e+01 1.76 2.407841459e+01 1.78 2.214152530e+01 1.80 2.028642368e+01 1.82 1.851563782e+01 1.84 1.683069811e+01 1.86 1.523223041e+01 1.88 1.372005640e+01 1.90 1.229329614e+01 1.92 1.095046975e+01 1.94 9.689595469e+00 1.96 8.508282168e+00 1.98 7.403815198e+00 2.00 6.373234704e+00 2.02 5.413403440e+00 2.04 4.521058696e+00 2.06 3.692863332e+00 2.08 2.925454477e+00 2.10 2.215485105e+00 2.12 1.559658877e+00 2.14 9.547588024e-01 2.16 3.976701719e-01 2.18 -1.146006680e-01 2.20 -5.849136975e-01 2.22 -1.015984887e+00 2.24 -1.410379847e+00 2.26 -1.770510399e+00 2.28 -2.098633544e+00 2.30 -2.396852494e+00 2.32 -2.667122127e+00 2.34 -2.911271704e+00 2.36 -3.131023290e+00 2.38 -3.327998306e+00 2.40 -3.503723088e+00 2.42 -3.659634155e+00 2.44 -3.797083197e+00 2.46 -3.917341788e+00 2.48 -4.021605850e+00 2.50 -4.110999883e+00 2.52 -4.186580951e+00 2.54 -4.249342473e+00 2.56 -4.300217791e+00 2.58 -4.340083558e+00 2.60 -4.369762938e+00 2.62 -4.390028630e+00 2.64 -4.401605727e+00 2.66 -4.405174432e+00 2.68 -4.401372603e+00 2.70 -4.390798183e+00 2.72 -4.374011481e+00 2.74 -4.351537335e+00 2.76 -4.323867154e+00 2.78 -4.291460851e+00 2.80 -4.254748662e+00 2.82 -4.214132878e+00 2.84 -4.169989465e+00 2.86 -4.122669607e+00 2.88 -4.072501159e+00 2.90 -4.019790020e+00 2.92 -3.964821425e+00 2.94 -3.907861174e+00 2.96 -3.849156785e+00 2.98 -3.788938584e+00 3.00 -3.727420738e+00 3.02 -3.664802229e+00 3.04 -3.601267848e+00 3.06 -3.536988919e+00 3.08 -3.472123798e+00 3.10 -3.406819593e+00 3.12 -3.341212100e+00 3.14 -3.275426700e+00 3.16 -3.209579009e+00 3.18 -3.143775491e+00 3.20 -3.078114027e+00 3.22 -3.012684460e+00 3.24 -2.947569099e+00 3.26 -2.882843207e+00 3.28 -2.818575448e+00 3.30 -2.754828314e+00 3.32 -2.691658527e+00 3.34 -2.629117416e+00 3.36 -2.567251274e+00 3.38 -2.506101690e+00 3.40 -2.445705868e+00 3.42 -2.386096917e+00 3.44 -2.327304137e+00 3.46 -2.269353275e+00 3.48 -2.212266774e+00 3.50 -2.156064004e+00 3.52 -2.100761481e+00 3.54 -2.046373067e+00 3.56 -1.992910166e+00 3.58 -1.940381904e+00 3.60 -1.888795296e+00 3.62 -1.838155406e+00 3.64 -1.788465495e+00 3.66 -1.739727161e+00 3.68 -1.691940471e+00 3.70 -1.645104082e+00 3.72 -1.599215357e+00 3.74 -1.554270472e+00 3.76 -1.510264516e+00 3.78 -1.467191587e+00 3.80 -1.425044879e+00 3.82 -1.383816764e+00 3.84 -1.343498869e+00 3.86 -1.304082151e+00 3.88 -1.265556959e+00 3.90 -1.227913099e+00 3.92 -1.191139895e+00 3.94 -1.155226238e+00 3.96 -1.120160642e+00 3.98 -1.085931286e+00 4.00 -1.052526064e+00 4.02 -1.019932619e+00 4.04 -9.881383858e-01 4.06 -9.571306236e-01 4.08 -9.268964495e-01 4.10 -8.974228682e-01 4.12 -8.686968001e-01 4.14 -8.407051065e-01 4.16 -8.134346138e-01 4.18 -7.868721351e-01 4.20 -7.610044904e-01 4.22 -7.358185249e-01 4.24 -7.113011261e-01 4.26 -6.866492796e-01 4.28 -6.456086656e-01 4.30 -5.401371796e-01 4.32 -3.834858381e-01 4.34 -3.505343577e-01 4.36 -3.372952353e-01 4.38 -3.244468594e-01 4.40 -3.119793108e-01 4.42 -2.998828345e-01 4.44 -2.881478424e-01 4.46 -2.767649165e-01 4.48 -2.657248108e-01 4.50 -2.550184537e-01 4.52 -2.446369485e-01 4.54 -2.345715752e-01 4.56 -2.248137909e-01 4.58 -2.153552296e-01 4.60 -2.061877029e-01 4.62 -1.973031993e-01 4.64 -1.886938835e-01 4.66 -1.803520960e-01 4.68 -1.722703520e-01 4.70 -1.644413401e-01 4.72 -1.568579209e-01 4.74 -1.495131259e-01 4.76 -1.424001554e-01 4.78 -1.355123773e-01 4.80 -1.288433246e-01 4.82 -1.223866943e-01 4.84 -1.161363446e-01 4.86 -1.100862935e-01 4.88 -1.042307161e-01 4.90 -9.856394312e-02 4.92 -9.321726186e-02 4.94 -8.991632534e-02 4.96 -9.018449459e-02 4.98 -7.435597247e-02 5.00 -2.652496035e-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