# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = FeTi2 # 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 2024-03-01 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 2.318484261e+02 0.92 2.150665387e+02 0.94 1.995367149e+02 0.96 1.849233885e+02 0.98 1.710737463e+02 1.00 1.580392279e+02 1.02 1.460922512e+02 1.04 1.352443253e+02 1.06 1.252617009e+02 1.08 1.158704776e+02 1.10 1.070626892e+02 1.12 9.889189373e+01 1.14 9.151157573e+01 1.16 8.511945612e+01 1.18 7.954637033e+01 1.20 7.454782126e+01 1.22 7.009709926e+01 1.24 6.620308840e+01 1.26 6.265681867e+01 1.28 5.927836349e+01 1.30 5.606687895e+01 1.32 5.306791380e+01 1.34 5.025372984e+01 1.36 4.747637016e+01 1.38 4.457319132e+01 1.40 4.151055997e+01 1.42 3.836133733e+01 1.44 3.515368397e+01 1.46 3.185174666e+01 1.48 2.841173205e+01 1.50 2.482007658e+01 1.52 2.113016539e+01 1.54 1.746582517e+01 1.56 1.401531675e+01 1.58 1.097658891e+01 1.60 8.463831155e+00 1.62 6.468717883e+00 1.64 4.936189738e+00 1.66 3.830643577e+00 1.68 3.129167653e+00 1.70 2.782441836e+00 1.72 2.734947373e+00 1.74 2.934929278e+00 1.76 3.313629611e+00 1.78 3.808546295e+00 1.80 4.377468313e+00 1.82 4.989981527e+00 1.84 5.612718112e+00 1.86 6.208825800e+00 1.88 6.746633319e+00 1.90 7.199546483e+00 1.92 7.541417734e+00 1.94 7.749673335e+00 1.96 7.816565956e+00 1.98 7.674468985e+00 2.00 7.081248898e+00 2.02 6.196694349e+00 2.04 5.170880003e+00 2.06 4.079909131e+00 2.08 2.997400116e+00 2.10 1.986552033e+00 2.12 1.093129757e+00 2.14 3.407976659e-01 2.16 -2.789085975e-01 2.18 -7.982446488e-01 2.20 -1.225896750e+00 2.22 -1.574744400e+00 2.24 -1.864315736e+00 2.26 -2.112909383e+00 2.28 -2.339827651e+00 2.30 -2.558338772e+00 2.32 -2.771387867e+00 2.34 -2.975194534e+00 2.36 -3.166322532e+00 2.38 -3.342268874e+00 2.40 -3.501142080e+00 2.42 -3.641467404e+00 2.44 -3.762062102e+00 2.46 -3.863260730e+00 2.48 -3.946763093e+00 2.50 -4.014540517e+00 2.52 -4.068351777e+00 2.54 -4.109585678e+00 2.56 -4.139672429e+00 2.58 -4.159993950e+00 2.60 -4.171847561e+00 2.62 -4.176383828e+00 2.64 -4.174451023e+00 2.66 -4.166884359e+00 2.68 -4.154503035e+00 2.70 -4.138089018e+00 2.72 -4.118356686e+00 2.74 -4.095790064e+00 2.76 -4.070489435e+00 2.78 -4.042318405e+00 2.80 -4.010824739e+00 2.82 -3.975293792e+00 2.84 -3.934749755e+00 2.86 -3.888377986e+00 2.88 -3.835938341e+00 2.90 -3.777955199e+00 2.92 -3.715210719e+00 2.94 -3.648700370e+00 2.96 -3.579422466e+00 2.98 -3.508183705e+00 3.00 -3.435577806e+00 3.02 -3.362023037e+00 3.04 -3.287833814e+00 3.06 -3.213434712e+00 3.08 -3.139329306e+00 3.10 -3.065933265e+00 3.12 -2.993664976e+00 3.14 -2.922954566e+00 3.16 -2.854250741e+00 3.18 -2.788029328e+00 3.20 -2.724758066e+00 3.22 -2.664574103e+00 3.24 -2.607134771e+00 3.26 -2.551966373e+00 3.28 -2.498647068e+00 3.30 -2.446465196e+00 3.32 -2.393096341e+00 3.34 -2.336277930e+00 3.36 -2.274538075e+00 3.38 -2.207055633e+00 3.40 -2.133331447e+00 3.42 -2.052833658e+00 3.44 -1.964837782e+00 3.46 -1.868383980e+00 3.48 -1.762369225e+00 3.50 -1.645775017e+00 3.52 -1.517727352e+00 3.54 -1.377513908e+00 3.56 -1.224662521e+00 3.58 -1.058907324e+00 3.60 -8.802519225e-01 3.62 -6.909597921e-01 3.64 -5.285891756e-01 3.66 -4.767363179e-01 3.68 -4.279694375e-01 3.70 -3.826912989e-01 3.72 -3.411300593e-01 3.74 -3.033429959e-01 3.76 -2.693429414e-01 3.78 -2.391111103e-01 3.80 -2.125985403e-01 3.82 -1.897280943e-01 3.84 -1.703966094e-01 3.86 -1.544749885e-01 3.88 -1.417988162e-01 3.90 -1.321731883e-01 3.92 -1.254158374e-01 3.94 -1.212976114e-01 3.96 -1.195391003e-01 3.98 -1.198731574e-01 4.00 -1.220592450e-01 4.02 -1.258733412e-01 4.04 -1.310872503e-01 4.06 -1.374342723e-01 4.08 -1.447061258e-01 4.10 -1.527419248e-01 4.12 -1.613840442e-01 4.14 -1.704765636e-01 4.16 -1.798665925e-01 4.18 -1.894045702e-01 4.20 -1.989427097e-01 4.22 -2.083255747e-01 4.24 -2.173980419e-01 4.26 -2.260094597e-01 4.28 -2.340149019e-01 4.30 -2.412769787e-01 4.32 -2.476627833e-01 4.34 -2.530456938e-01 4.36 -2.573762234e-01 4.38 -2.606862187e-01 4.40 -2.630120165e-01 4.42 -2.643923620e-01 4.44 -2.648702352e-01 4.46 -2.644950279e-01 4.48 -2.633254738e-01 4.50 -2.614332559e-01 4.52 -2.588945273e-01 4.54 -2.557587671e-01 4.56 -2.520986226e-01 4.58 -2.480153507e-01 4.60 -2.436356529e-01 4.62 -2.391078754e-01 4.64 -2.345946788e-01 4.66 -2.302610506e-01 4.68 -2.262587225e-01 4.70 -2.227123536e-01 4.72 -2.197102186e-01 4.74 -2.172850342e-01 4.76 -2.154079190e-01 4.78 -2.140085498e-01 4.80 -2.129855745e-01 4.82 -2.122056299e-01 4.84 -2.115195523e-01 4.86 -2.107783171e-01 4.88 -2.098457292e-01 4.90 -2.086065406e-01 4.92 -2.069709111e-01 4.94 -2.048750331e-01 4.96 -2.022793447e-01 4.98 -1.991651478e-01 5.00 -1.955300948e-01 5.02 -1.913826834e-01 5.04 -1.867361144e-01 5.06 -1.816014805e-01 5.08 -1.759845524e-01 5.10 -1.698922566e-01 5.12 -1.633335373e-01 5.14 -1.563202398e-01 5.16 -1.488682503e-01 5.18 -1.409989584e-01 5.20 -1.327406878e-01 5.22 -1.241289462e-01 5.24 -1.152125367e-01 5.26 -1.060549585e-01 5.28 -9.673313599e-02 5.30 -8.733796880e-02 5.32 -7.797352544e-02 5.34 -6.875502300e-02 5.36 -5.980488367e-02 5.38 -5.124759796e-02 5.40 -4.320266251e-02 5.42 -3.577724066e-02 5.44 -2.905886879e-02 5.46 -2.310949543e-02 5.48 -1.796183099e-02 5.50 -1.361860804e-02 5.52 -1.005340270e-02 5.54 -7.213215127e-03 5.56 -5.017167614e-03 5.58 -3.370912359e-03 5.60 -2.177339745e-03 5.62 -1.343619652e-03 5.64 -7.854972387e-04 5.66 -4.299530156e-04 5.68 -2.166643699e-04 5.70 -9.796802440e-05 5.72 -3.806841072e-05 5.74 -1.169323320e-05 5.76 -2.291523187e-06 5.78 -6.777900994e-08 5.80 -7.321724138e-09 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