# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Agrawal-A-Mirzaeifar-R--Cu-C # implementation = 2021--Agrawal-A--Cu-C--LAMMPS--ipr1 # composition = CCu2 # 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 2022-05-24 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 4.495429677e+01 0.92 4.584712651e+01 0.94 4.632962949e+01 0.96 4.645328004e+01 0.98 4.626471195e+01 1.00 4.580611364e+01 1.02 4.511559234e+01 1.04 4.422751184e+01 1.06 4.317280514e+01 1.08 4.197926229e+01 1.10 4.067179755e+01 1.12 3.927269568e+01 1.14 3.780183884e+01 1.16 3.627691686e+01 1.18 3.471362049e+01 1.20 3.312581950e+01 1.22 3.152572741e+01 1.24 2.992405241e+01 1.26 2.833013660e+01 1.28 2.675208423e+01 1.30 2.519687901e+01 1.32 2.367049237e+01 1.34 2.217798270e+01 1.36 2.072358606e+01 1.38 1.931079979e+01 1.40 1.794245874e+01 1.42 1.662080503e+01 1.44 1.534755209e+01 1.46 1.412394280e+01 1.48 1.295080274e+01 1.50 1.182858873e+01 1.52 1.075743286e+01 1.54 9.737182742e+00 1.56 8.767437925e+00 1.58 7.847582900e+00 1.60 6.976817126e+00 1.62 6.154182062e+00 1.64 5.378585593e+00 1.66 4.648824104e+00 1.68 3.963602243e+00 1.70 3.321550702e+00 1.72 2.721242162e+00 1.74 2.161205467e+00 1.76 1.639938306e+00 1.78 1.155918449e+00 1.80 7.076136676e-01 1.82 2.934905183e-01 1.84 -8.797798283e-02 1.86 -4.383056602e-01 1.88 -7.589873418e-01 1.90 -1.051493858e+00 1.92 -1.317267750e+00 1.94 -1.557719633e+00 1.96 -1.774225169e+00 1.98 -1.968122565e+00 2.00 -2.140710545e+00 2.02 -2.293246771e+00 2.04 -2.426946628e+00 2.06 -2.542982370e+00 2.08 -2.642482565e+00 2.10 -2.726531808e+00 2.12 -2.796170677e+00 2.14 -2.852395902e+00 2.16 -2.896160709e+00 2.18 -2.928375336e+00 2.20 -2.949907679e+00 2.22 -2.961584058e+00 2.24 -2.964190088e+00 2.26 -2.958471631e+00 2.28 -2.945135820e+00 2.30 -2.924852142e+00 2.32 -2.898253560e+00 2.34 -2.865937684e+00 2.36 -2.828467948e+00 2.38 -2.786374823e+00 2.40 -2.740157030e+00 2.42 -2.690282756e+00 2.44 -2.637190872e+00 2.46 -2.581292140e+00 2.48 -2.522970396e+00 2.50 -2.462583739e+00 2.52 -2.400465803e+00 2.54 -2.336926646e+00 2.56 -2.272254060e+00 2.58 -2.206714608e+00 2.60 -2.140554675e+00 2.62 -2.074001506e+00 2.64 -2.007264195e+00 2.66 -1.940534662e+00 2.68 -1.873988579e+00 2.70 -1.807786277e+00 2.72 -1.742073615e+00 2.74 -1.676982815e+00 2.76 -1.612633267e+00 2.78 -1.549132302e+00 2.80 -1.486575932e+00 2.82 -1.425049556e+00 2.84 -1.364628639e+00 2.86 -1.305379359e+00 2.88 -1.247359224e+00 2.90 -1.190617661e+00 2.92 -1.135196573e+00 2.94 -1.081130875e+00 2.96 -1.028448998e+00 2.98 -9.771733687e-01 3.00 -9.273208656e-01 3.02 -8.789032480e-01 3.04 -8.319275647e-01 3.06 -7.863965387e-01 3.08 -7.423089304e-01 3.10 -6.996598805e-01 3.12 -6.584412327e-01 3.14 -6.186418373e-01 3.16 -5.802478368e-01 3.18 -5.432429336e-01 3.20 -5.076086415e-01 3.22 -4.733245208e-01 3.24 -4.403683987e-01 3.26 -4.087165745e-01 3.28 -3.783440119e-01 3.30 -3.492245178e-01 3.32 -3.213309082e-01 3.34 -2.946351629e-01 3.36 -2.691085694e-01 3.38 -2.447218547e-01 3.40 -2.214453087e-01 3.42 -1.992488972e-01 3.44 -1.781023661e-01 3.46 -1.579753373e-01 3.48 -1.388373967e-01 3.50 -1.206581739e-01 3.52 -1.034074164e-01 3.54 -8.705505543e-02 3.56 -7.157126667e-02 3.58 -5.692652481e-02 3.60 -4.309165250e-02 3.62 -3.003786440e-02 3.64 -1.773680614e-02 3.66 -6.160589081e-03 3.68 4.718179197e-03 3.70 1.492636847e-02 3.72 2.449030273e-02 3.74 3.343574074e-02 3.76 4.178785956e-02 3.78 4.957124085e-02 3.80 5.680986015e-02 3.82 6.352707835e-02 3.84 6.974563552e-02 3.86 7.548764693e-02 3.88 8.077460087e-02 3.90 8.562735821e-02 3.92 9.006615376e-02 3.94 9.411059880e-02 3.96 9.777968520e-02 3.98 1.010917906e-01 4.00 1.040646848e-01 4.02 1.067155367e-01 4.04 1.090609230e-01 4.06 1.111168366e-01 4.08 1.128986965e-01 4.10 1.144213580e-01 4.12 1.156991230e-01 4.14 1.167457519e-01 4.16 1.175744747e-01 4.18 1.181980027e-01 4.20 1.186285412e-01 4.22 1.188778014e-01 4.24 1.189570130e-01 4.26 1.190895875e-01 4.28 1.235380735e-01 4.30 1.433499118e-01 4.32 1.800244572e-01 4.34 1.899557428e-01 4.36 1.872605237e-01 4.38 1.845097707e-01 4.40 1.817102636e-01 4.42 1.788684350e-01 4.44 1.759903813e-01 4.46 1.730818751e-01 4.48 1.701483764e-01 4.50 1.671950435e-01 4.52 1.642267446e-01 4.54 1.612480684e-01 4.56 1.582633345e-01 4.58 1.552766044e-01 4.60 1.522916909e-01 4.62 1.493121689e-01 4.64 1.463413845e-01 4.66 1.433824646e-01 4.68 1.404383262e-01 4.70 1.375116854e-01 4.72 1.346050661e-01 4.74 1.317208083e-01 4.76 1.288610766e-01 4.78 1.260278680e-01 4.80 1.232230197e-01 4.82 1.204482166e-01 4.84 1.177049985e-01 4.86 1.149947672e-01 4.88 1.123187930e-01 4.90 1.096782218e-01 4.92 1.065757544e-01 4.94 9.689507728e-02 4.96 6.762240021e-02 4.98 1.837838927e-02 5.00 -6.059548575e-24 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