# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Tseplyaev-V-I-Starikov-S-V--U-N # implementation = 2016--Tseplyaev-V-I--U-N--LAMMPS--ipr1 # composition = NU2 # 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 1.626119816e+04 0.98 1.344809339e+04 1.00 1.112546751e+04 1.02 9.207124655e+03 1.04 7.622992574e+03 1.06 6.313359041e+03 1.08 5.230185353e+03 1.10 4.334045772e+03 1.12 3.592463169e+03 1.14 2.978610557e+03 1.16 2.470306404e+03 1.18 2.049253519e+03 1.20 1.700453072e+03 1.22 1.411472068e+03 1.24 1.171558937e+03 1.26 9.741214174e+02 1.28 8.106184048e+02 1.30 6.748850792e+02 1.32 5.621836591e+02 1.34 4.686510907e+02 1.36 3.910332575e+02 1.38 3.266226380e+02 1.40 2.731257850e+02 1.42 2.286532781e+02 1.44 1.916399808e+02 1.46 1.606388362e+02 1.48 1.348883618e+02 1.50 1.133328863e+02 1.52 9.527859607e+01 1.54 8.015956148e+01 1.56 6.747725751e+01 1.58 5.681585284e+01 1.60 4.782409956e+01 1.62 4.021399113e+01 1.64 3.375645965e+01 1.66 2.827441018e+01 1.68 2.362457447e+01 1.70 1.967669068e+01 1.72 1.633077768e+01 1.74 1.310416123e+01 1.76 1.098005220e+01 1.78 9.273418331e+00 1.80 7.836152817e+00 1.82 6.535578175e+00 1.84 5.351185230e+00 1.86 4.279781737e+00 1.88 3.311883338e+00 1.90 2.435936025e+00 1.92 1.646692789e+00 1.94 9.375681891e-01 1.96 2.977461461e-01 1.98 -2.833449055e-01 2.00 -8.515938445e-01 2.02 -1.516113749e+00 2.04 -2.094078122e+00 2.06 -2.592121623e+00 2.08 -3.097879928e+00 2.10 -3.649590178e+00 2.12 -4.106128095e+00 2.14 -4.514321434e+00 2.16 -4.873031527e+00 2.18 -5.184290651e+00 2.20 -5.452923979e+00 2.22 -5.673730080e+00 2.24 -5.850392279e+00 2.26 -5.987748615e+00 2.28 -6.088712010e+00 2.30 -6.158339653e+00 2.32 -6.206102764e+00 2.34 -6.239911663e+00 2.36 -6.266460644e+00 2.38 -6.292229765e+00 2.40 -6.322427845e+00 2.42 -6.355264123e+00 2.44 -6.386476945e+00 2.46 -6.414719441e+00 2.48 -6.434545373e+00 2.50 -6.439917063e+00 2.52 -6.430467208e+00 2.54 -6.407548840e+00 2.56 -6.373278105e+00 2.58 -6.330062148e+00 2.60 -6.279781588e+00 2.62 -6.224275076e+00 2.64 -6.167211724e+00 2.66 -6.112507727e+00 2.68 -6.062741703e+00 2.70 -6.018942980e+00 2.72 -5.980585963e+00 2.74 -5.945908477e+00 2.76 -5.911939109e+00 2.78 -5.875522971e+00 2.80 -5.833379835e+00 2.82 -5.782842876e+00 2.84 -5.721517601e+00 2.86 -5.648519569e+00 2.88 -5.563424980e+00 2.90 -5.465335845e+00 2.92 -5.352833574e+00 2.94 -5.225641804e+00 2.96 -5.084590239e+00 2.98 -4.930661043e+00 3.00 -4.765627759e+00 3.02 -4.593061505e+00 3.04 -4.417843658e+00 3.06 -4.245588043e+00 3.08 -4.082069640e+00 3.10 -3.930861300e+00 3.12 -3.792482857e+00 3.14 -3.666940408e+00 3.16 -3.554006851e+00 3.18 -3.453102910e+00 3.20 -3.363640914e+00 3.22 -3.285143466e+00 3.24 -3.216516040e+00 3.26 -3.156779041e+00 3.28 -3.105766968e+00 3.30 -3.063222398e+00 3.32 -3.028794172e+00 3.34 -3.002016352e+00 3.36 -2.982197729e+00 3.38 -2.967758468e+00 3.40 -2.956498985e+00 3.42 -2.945979531e+00 3.44 -2.934128201e+00 3.46 -2.919108605e+00 3.48 -2.899331155e+00 3.50 -2.873547355e+00 3.52 -2.840846098e+00 3.54 -2.800802508e+00 3.56 -2.753615181e+00 3.58 -2.700219628e+00 3.60 -2.642355294e+00 3.62 -2.582294557e+00 3.64 -2.521782439e+00 3.66 -2.462440324e+00 3.68 -2.406033148e+00 3.70 -2.354914431e+00 3.72 -2.311516678e+00 3.74 -2.277552177e+00 3.76 -2.252388390e+00 3.78 -2.234505294e+00 3.80 -2.222089906e+00 3.82 -2.213111584e+00 3.84 -2.206049587e+00 3.86 -2.199438207e+00 3.88 -2.191761117e+00 3.90 -2.181486779e+00 3.92 -2.167096776e+00 3.94 -2.147104887e+00 3.96 -2.120069960e+00 3.98 -2.084598777e+00 4.00 -2.039559821e+00 4.02 -1.985000670e+00 4.04 -1.921902838e+00 4.06 -1.851349507e+00 4.08 -1.774456754e+00 4.10 -1.692380828e+00 4.12 -1.606313012e+00 4.14 -1.517483170e+00 4.16 -1.427153103e+00 4.18 -1.336611417e+00 4.20 -1.247169959e+00 4.22 -1.160154715e+00 4.24 -1.076899898e+00 4.26 -9.987410054e-01 4.28 -9.270146378e-01 4.30 -8.631534300e-01 4.32 -8.080650528e-01 4.34 -7.613933735e-01 4.36 -7.226056857e-01 4.38 -6.911555004e-01 4.40 -6.664904685e-01 4.42 -6.480578735e-01 4.44 -6.353108605e-01 4.46 -6.277118170e-01 4.48 -6.247351292e-01 4.50 -6.258706084e-01 4.52 -6.306215378e-01 4.54 -6.385087888e-01 4.56 -6.490045793e-01 4.58 -6.612194085e-01 4.60 -6.741251301e-01 4.62 -6.867015573e-01 4.64 -6.982680899e-01 4.66 -7.085872648e-01 4.68 -7.174443926e-01 4.70 -7.246171916e-01 4.72 -7.298784701e-01 4.74 -7.329929236e-01 4.76 -7.337211763e-01 4.78 -7.318163806e-01 4.80 -7.270242128e-01 4.82 -7.190821368e-01 4.84 -7.078652223e-01 4.86 -6.936191629e-01 4.88 -6.766518803e-01 4.90 -6.572737595e-01 4.92 -6.358021308e-01 4.94 -6.125637028e-01 4.96 -5.879510362e-01 4.98 -5.624156739e-01 5.00 -5.364218911e-01 5.02 -5.104436068e-01 5.04 -4.849643057e-01 5.06 -4.604331307e-01 5.08 -4.373808809e-01 5.10 -4.163478377e-01 5.12 -3.976032927e-01 5.14 -3.811139281e-01 5.16 -3.668196650e-01 5.18 -3.546562946e-01 5.20 -3.445607601e-01 5.22 -3.364728717e-01 5.24 -3.303355042e-01 5.26 -3.260720069e-01 5.28 -3.234115142e-01 5.30 -3.219753980e-01 5.32 -3.213825703e-01 5.34 -3.212504879e-01 5.36 -3.211956512e-01 5.38 -3.209780995e-01 5.40 -3.206958369e-01 5.42 -3.201900504e-01 5.44 -3.192844408e-01 5.46 -3.178023351e-01 5.48 -3.155667600e-01 5.50 -3.124003853e-01 5.52 -3.081254110e-01 5.54 -3.025635458e-01 5.56 -2.955359275e-01 5.58 -2.869060925e-01 5.60 -2.767742657e-01 5.62 -2.653222298e-01 5.64 -2.527322603e-01 5.66 -2.391874457e-01 5.68 -2.248715189e-01 5.70 -2.099689973e-01 5.72 -1.945892814e-01 5.74 -1.789481292e-01 5.76 -1.635267193e-01 5.78 -1.488034463e-01 5.80 -1.344436563e-01 5.82 -1.196236699e-01 5.84 -1.039461983e-01 5.86 -8.786449001e-02 5.88 -7.258886391e-02 5.90 -5.893472714e-02 5.92 -4.711400043e-02 5.94 -3.707084698e-02 5.96 -2.865139407e-02 5.98 -2.167287805e-02 6.00 -1.595923620e-02