# 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 = Co2Ti # 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 6.817200575e+02 0.92 6.274499782e+02 0.94 5.773250400e+02 0.96 5.297630470e+02 0.98 4.851408451e+02 1.00 4.434690403e+02 1.02 4.032280561e+02 1.04 3.647387459e+02 1.06 3.285329917e+02 1.08 2.949078864e+02 1.10 2.639914770e+02 1.12 2.357926282e+02 1.14 2.102385573e+02 1.16 1.872028764e+02 1.18 1.665263060e+02 1.20 1.480317945e+02 1.22 1.315353693e+02 1.24 1.168537494e+02 1.26 1.038095261e+02 1.28 9.223452626e+01 1.30 8.197183576e+01 1.32 7.287684832e+01 1.34 6.481761568e+01 1.36 5.767471260e+01 1.38 5.134077130e+01 1.40 4.571980668e+01 1.42 4.072641793e+01 1.44 3.628492833e+01 1.46 3.232851074e+01 1.48 2.879832766e+01 1.50 2.564270743e+01 1.52 2.281637070e+01 1.54 2.027971296e+01 1.56 1.799814763e+01 1.58 1.594151039e+01 1.60 1.408352213e+01 1.62 1.240130907e+01 1.64 1.087497565e+01 1.66 9.487225998e+00 1.68 8.223030348e+00 1.70 7.069331580e+00 1.72 6.014787811e+00 1.74 5.049547513e+00 1.76 4.165052644e+00 1.78 3.353840738e+00 1.80 2.609309791e+00 1.82 1.925579447e+00 1.84 1.297407035e+00 1.86 7.201146447e-01 1.88 1.895250686e-01 1.90 -2.980942946e-01 1.92 -7.460807532e-01 1.94 -1.157419686e+00 1.96 -1.534782653e+00 1.98 -1.880561071e+00 2.00 -2.196895957e+00 2.02 -2.485704260e+00 2.04 -2.748708353e+00 2.06 -2.987499825e+00 2.08 -3.203581969e+00 2.10 -3.398376330e+00 2.12 -3.573226876e+00 2.14 -3.729403944e+00 2.16 -3.868108021e+00 2.18 -3.990473305e+00 2.20 -4.097571119e+00 2.22 -4.190413142e+00 2.24 -4.269954483e+00 2.26 -4.337096603e+00 2.28 -4.392690097e+00 2.30 -4.437537331e+00 2.32 -4.472394955e+00 2.34 -4.497976282e+00 2.36 -4.514953561e+00 2.38 -4.523960127e+00 2.40 -4.525592444e+00 2.42 -4.520412056e+00 2.44 -4.508947427e+00 2.46 -4.491715587e+00 2.48 -4.470573597e+00 2.50 -4.447416638e+00 2.52 -4.415271284e+00 2.54 -4.379053722e+00 2.56 -4.339127683e+00 2.58 -4.295834389e+00 2.60 -4.249493774e+00 2.62 -4.200405642e+00 2.64 -4.148850768e+00 2.66 -4.095091940e+00 2.68 -4.039374953e+00 2.70 -3.981929544e+00 2.72 -3.922970288e+00 2.74 -3.862697438e+00 2.76 -3.801297733e+00 2.78 -3.738945156e+00 2.80 -3.675801653e+00 2.82 -3.612017819e+00 2.84 -3.547733547e+00 2.86 -3.483078637e+00 2.88 -3.418173387e+00 2.90 -3.353129135e+00 2.92 -3.288048786e+00 2.94 -3.223027310e+00 2.96 -3.158152203e+00 2.98 -3.093503938e+00 3.00 -3.029156382e+00 3.02 -2.965178301e+00 3.04 -2.901645065e+00 3.06 -2.838617372e+00 3.08 -2.776091800e+00 3.10 -2.714149710e+00 3.12 -2.652833684e+00 3.14 -2.592181365e+00 3.16 -2.532226435e+00 3.18 -2.472998864e+00 3.20 -2.414525155e+00 3.22 -2.356828571e+00 3.24 -2.299929348e+00 3.26 -2.243844900e+00 3.28 -2.188590008e+00 3.30 -2.134177003e+00 3.32 -2.080615933e+00 3.34 -2.027914730e+00 3.36 -1.976079353e+00 3.38 -1.925113941e+00 3.40 -1.875020938e+00 3.42 -1.825801228e+00 3.44 -1.777454248e+00 3.46 -1.729978107e+00 3.48 -1.683369688e+00 3.50 -1.637624746e+00 3.52 -1.592738010e+00 3.54 -1.548703261e+00 3.56 -1.505513423e+00 3.58 -1.463160638e+00 3.60 -1.421636339e+00 3.62 -1.380931321e+00 3.64 -1.341035803e+00 3.66 -1.301939492e+00 3.68 -1.263631637e+00 3.70 -1.226101085e+00 3.72 -1.189336332e+00 3.74 -1.153325565e+00 3.76 -1.118056714e+00 3.78 -1.083517487e+00 3.80 -1.049695412e+00 3.82 -1.016577875e+00 3.84 -9.841521490e-01 3.86 -9.524054324e-01 3.88 -9.213248754e-01 3.90 -8.908976090e-01 3.92 -8.611107721e-01 3.94 -8.319515362e-01 3.96 -8.034071288e-01 3.98 -7.754648553e-01 4.00 -7.481121202e-01 4.02 -7.213364461e-01 4.04 -6.951254924e-01 4.06 -6.694670726e-01 4.08 -6.443491706e-01 4.10 -6.197599562e-01 4.12 -5.956877998e-01 4.14 -5.721212861e-01 4.16 -5.490492274e-01 4.18 -5.264606758e-01 4.20 -5.043449355e-01 4.22 -4.826915735e-01 4.24 -4.614904305e-01 4.26 -4.407272632e-01 4.28 -4.202440283e-01 4.30 -3.986634039e-01 4.32 -3.716369513e-01 4.34 -3.493000966e-01 4.36 -3.306937297e-01 4.38 -3.124880695e-01 4.40 -2.946775748e-01 4.42 -2.772569560e-01 4.44 -2.602211758e-01 4.46 -2.435654486e-01 4.48 -2.272852393e-01 4.50 -2.113762605e-01 4.52 -1.958344688e-01 4.54 -1.806560593e-01 4.56 -1.658374595e-01 4.58 -1.513753213e-01 4.60 -1.372665121e-01 4.62 -1.235081042e-01 4.64 -1.100973631e-01 4.66 -9.703173432e-02 4.68 -8.430882889e-02 4.70 -7.192640755e-02 4.72 -5.988236379e-02 4.74 -4.817470550e-02 4.76 -3.680153572e-02 4.78 -2.576103216e-02 4.80 -1.505142597e-02 4.82 -4.670979628e-03 4.84 5.382035782e-03 4.86 1.510936374e-02 4.88 2.451278578e-02 4.90 3.359414503e-02 4.92 4.206132413e-02 4.94 4.589825723e-02 4.96 3.514750198e-02 4.98 7.461925051e-03 5.00 -2.558231700e-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