# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh # implementation = 2021--Wang-G--Au-Rh--LAMMPS--ipr1 # composition = AuRh2 # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 9.235371924e+02 1.10 8.665644346e+02 1.12 8.146273594e+02 1.14 7.669577746e+02 1.16 7.229476313e+02 1.18 6.821286472e+02 1.20 6.441336009e+02 1.22 6.086636262e+02 1.24 5.754663207e+02 1.26 5.443156021e+02 1.28 5.150195012e+02 1.30 4.874050751e+02 1.32 4.613189547e+02 1.34 4.366237878e+02 1.36 4.131903891e+02 1.38 3.908994986e+02 1.40 3.696400146e+02 1.42 3.493124311e+02 1.44 3.298469226e+02 1.46 3.111859935e+02 1.48 2.932779425e+02 1.50 2.760781162e+02 1.52 2.595525979e+02 1.54 2.436721117e+02 1.56 2.284121360e+02 1.58 2.136832872e+02 1.60 1.994623386e+02 1.62 1.857882405e+02 1.64 1.726614964e+02 1.66 1.599605117e+02 1.68 1.476594104e+02 1.70 1.358796287e+02 1.72 1.246269476e+02 1.74 1.139050961e+02 1.76 1.037156536e+02 1.78 9.405859708e+01 1.80 8.493293503e+01 1.82 7.633683174e+01 1.84 6.826738479e+01 1.86 6.072148729e+01 1.88 5.369554725e+01 1.90 4.718555185e+01 1.92 4.118726100e+01 1.94 3.569644470e+01 1.96 3.070941483e+01 1.98 2.622314994e+01 2.00 2.223492618e+01 2.02 1.873799947e+01 2.04 1.568293980e+01 2.06 1.301253433e+01 2.08 1.067746845e+01 2.10 8.635022821e+00 2.12 6.848211977e+00 2.14 5.286260222e+00 2.16 3.923370081e+00 2.18 2.736856764e+00 2.20 1.706570834e+00 2.22 8.141558366e-01 2.24 4.236653603e-02 2.26 -6.243643424e-01 2.28 -1.200026962e+00 2.30 -1.697180105e+00 2.32 -2.126495467e+00 2.34 -2.497010830e+00 2.36 -2.816365837e+00 2.38 -3.090915082e+00 2.40 -3.326119689e+00 2.42 -3.526771280e+00 2.44 -3.697016515e+00 2.46 -3.840269566e+00 2.48 -3.959331073e+00 2.50 -4.056663836e+00 2.52 -4.134238510e+00 2.54 -4.193554907e+00 2.56 -4.236232798e+00 2.58 -4.264470004e+00 2.60 -4.280129351e+00 2.62 -4.284609064e+00 2.64 -4.279315347e+00 2.66 -4.265693618e+00 2.68 -4.245228474e+00 2.70 -4.219014218e+00 2.72 -4.187334780e+00 2.74 -4.150330077e+00 2.76 -4.108558171e+00 2.78 -4.062546294e+00 2.80 -4.012614511e+00 2.82 -3.959081053e+00 2.84 -3.902333379e+00 2.86 -3.842876822e+00 2.88 -3.781305161e+00 2.90 -3.718086966e+00 2.92 -3.653587191e+00 2.94 -3.588183203e+00 2.96 -3.522193595e+00 2.98 -3.455880655e+00 3.00 -3.389544858e+00 3.02 -3.323494527e+00 3.04 -3.257967473e+00 3.06 -3.193132702e+00 3.08 -3.129089066e+00 3.10 -3.065860289e+00 3.12 -3.003437870e+00 3.14 -2.941853787e+00 3.16 -2.881136659e+00 3.18 -2.821236835e+00 3.20 -2.762101379e+00 3.22 -2.703745328e+00 3.24 -2.646206237e+00 3.26 -2.589440622e+00 3.28 -2.533257002e+00 3.30 -2.477464598e+00 3.32 -2.422060396e+00 3.34 -2.367185474e+00 3.36 -2.312965433e+00 3.38 -2.259482292e+00 3.40 -2.206826692e+00 3.42 -2.155097427e+00 3.44 -2.104395225e+00 3.46 -2.054816253e+00 3.48 -2.006445734e+00 3.50 -1.959351552e+00 3.52 -1.913577953e+00 3.54 -1.869139283e+00 3.56 -1.826013654e+00 3.58 -1.784137594e+00 3.60 -1.743419587e+00 3.62 -1.703771590e+00 3.64 -1.665118160e+00 3.66 -1.627393099e+00 3.68 -1.590532654e+00 3.70 -1.554463800e+00 3.72 -1.519095273e+00 3.74 -1.484352068e+00 3.76 -1.450245311e+00 3.78 -1.416841190e+00 3.80 -1.384139494e+00 3.82 -1.352062728e+00 3.84 -1.320527329e+00 3.86 -1.289493260e+00 3.88 -1.258950227e+00 3.90 -1.228896339e+00 3.92 -1.199336353e+00 3.94 -1.170280886e+00 3.96 -1.141745366e+00 3.98 -1.113748718e+00 4.00 -1.086311856e+00 4.02 -1.059456133e+00 4.04 -1.033201882e+00 4.06 -1.007567096e+00 4.08 -9.825662880e-01 4.10 -9.582096623e-01 4.12 -9.345025311e-01 4.14 -9.114450384e-01 4.16 -8.890321832e-01 4.18 -8.672540804e-01 4.20 -8.460965442e-01 4.22 -8.255419620e-01 4.24 -8.055705299e-01 4.26 -7.861618291e-01 4.28 -7.672967044e-01 4.30 -7.489589451e-01 4.32 -7.311350220e-01 4.34 -7.138092982e-01 4.36 -6.969522095e-01 4.38 -6.805060920e-01 4.40 -6.643901604e-01 4.42 -6.485340070e-01 4.44 -6.329104687e-01 4.46 -6.175298287e-01 4.48 -6.024131583e-01 4.50 -5.875767914e-01 4.52 -5.730253986e-01 4.54 -5.587541460e-01 4.56 -5.447574027e-01 4.58 -5.310302087e-01 4.60 -5.175679091e-01 4.62 -5.043660778e-01 4.64 -4.914206650e-01 4.66 -4.787277792e-01 4.68 -4.662838928e-01 4.70 -4.540855334e-01 4.72 -4.421295934e-01 4.74 -4.304128930e-01 4.76 -4.189325929e-01 4.78 -4.076857591e-01 4.80 -3.966695271e-01 4.82 -3.858812462e-01 4.84 -3.753177570e-01 4.86 -3.649765060e-01 4.88 -3.548543079e-01 4.90 -3.449478348e-01 4.92 -3.352543167e-01 4.94 -3.257697933e-01 4.96 -3.164905970e-01 4.98 -3.074134245e-01 5.00 -2.985335367e-01 5.02 -2.898463017e-01 5.04 -2.813481772e-01 5.06 -2.730337852e-01 5.08 -2.648969489e-01 5.10 -2.569338678e-01 5.12 -2.491394025e-01 5.14 -2.415067385e-01 5.16 -2.340293735e-01 5.18 -2.267034904e-01 5.20 -2.195240433e-01 5.22 -2.124876374e-01 5.24 -2.055900889e-01 5.26 -1.988322372e-01 5.28 -1.922191836e-01 5.30 -1.857474829e-01 5.32 -1.794129769e-01 5.34 -1.732114084e-01 5.36 -1.671376584e-01 5.38 -1.611600649e-01 5.40 -1.552915543e-01 5.42 -1.495615000e-01 5.44 -1.439908321e-01 5.46 -1.385936096e-01 5.48 -1.333784103e-01 5.50 -1.283495553e-01 5.52 -1.235091255e-01 5.54 -1.188652153e-01 5.56 -1.143898003e-01 5.58 -1.100530046e-01 5.60 -1.058340413e-01 5.62 -1.017193440e-01 5.64 -9.770094054e-02 5.66 -9.377506552e-02 5.68 -8.994098734e-02 5.70 -8.620003582e-02 5.72 -8.255480817e-02 5.74 -7.900853414e-02 5.76 -7.556458033e-02 5.78 -7.222607351e-02 5.80 -6.899562925e-02 5.82 -6.587516381e-02 5.84 -6.286821131e-02 5.86 -5.998127403e-02 5.88 -5.721430486e-02 5.90 -5.456580824e-02 5.92 -5.203326233e-02 5.94 -4.961326567e-02 5.96 -4.730167995e-02 5.98 -4.509376424e-02 6.00 -4.298430603e-02