# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = WZr2 # 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 2023-04-18 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 2.337163498e+03 0.94 1.965173505e+03 0.96 1.631121080e+03 0.98 1.362691761e+03 1.00 1.143720100e+03 1.02 9.657124100e+02 1.04 8.226067395e+02 1.06 7.021859321e+02 1.08 6.031454974e+02 1.10 5.239874001e+02 1.12 4.535948055e+02 1.14 3.842477265e+02 1.16 3.204537764e+02 1.18 2.661351995e+02 1.20 2.204258733e+02 1.22 1.821498720e+02 1.24 1.503914070e+02 1.26 1.230108862e+02 1.28 1.009491518e+02 1.30 8.302437187e+01 1.32 6.861755818e+01 1.34 5.802116399e+01 1.36 5.102171803e+01 1.38 4.709297997e+01 1.40 4.520119219e+01 1.42 4.450965776e+01 1.44 4.449223689e+01 1.46 4.440890794e+01 1.48 4.403217103e+01 1.50 4.347696578e+01 1.52 4.289831670e+01 1.54 4.232618689e+01 1.56 4.150397965e+01 1.58 4.052174427e+01 1.60 3.943617115e+01 1.62 3.834036996e+01 1.64 3.697795990e+01 1.66 3.504203785e+01 1.68 3.265003676e+01 1.70 2.995123311e+01 1.72 2.710339986e+01 1.74 2.425314527e+01 1.76 2.152128210e+01 1.78 1.899459694e+01 1.80 1.672418902e+01 1.82 1.472953317e+01 1.84 1.300665792e+01 1.86 1.153835449e+01 1.88 1.029746236e+01 1.90 9.237447955e+00 1.92 8.349638743e+00 1.94 7.608310340e+00 1.96 6.907634657e+00 1.98 6.209803545e+00 2.00 5.500301725e+00 2.02 4.768397943e+00 2.04 4.007887463e+00 2.06 3.212054955e+00 2.08 2.363373440e+00 2.10 1.470285371e+00 2.12 5.496035370e-01 2.14 -3.779314598e-01 2.16 -1.290149192e+00 2.18 -2.165870572e+00 2.20 -2.986971557e+00 2.22 -3.739874672e+00 2.24 -4.416347698e+00 2.26 -5.013593811e+00 2.28 -5.533715155e+00 2.30 -5.982535768e+00 2.32 -6.367260939e+00 2.34 -6.696725937e+00 2.36 -6.980426875e+00 2.38 -7.227435254e+00 2.40 -7.445681913e+00 2.42 -7.641561116e+00 2.44 -7.819832176e+00 2.46 -7.983754923e+00 2.48 -8.135374117e+00 2.50 -8.275865786e+00 2.52 -8.405870876e+00 2.54 -8.525762042e+00 2.56 -8.633550765e+00 2.58 -8.728176849e+00 2.60 -8.811359341e+00 2.62 -8.884658616e+00 2.64 -8.949475779e+00 2.66 -9.006272915e+00 2.68 -9.054757110e+00 2.70 -9.096042676e+00 2.72 -9.131105476e+00 2.74 -9.161454185e+00 2.76 -9.188001437e+00 2.78 -9.210626439e+00 2.80 -9.229021434e+00 2.82 -9.242743249e+00 2.84 -9.251266638e+00 2.86 -9.254037243e+00 2.88 -9.250522021e+00 2.90 -9.240255165e+00 2.92 -9.222877766e+00 2.94 -9.198169704e+00 2.96 -9.166072508e+00 2.98 -9.126702240e+00 3.00 -9.080351752e+00 3.02 -9.027482023e+00 3.04 -8.968702730e+00 3.06 -8.904742696e+00 3.08 -8.836411417e+00 3.10 -8.764553510e+00 3.12 -8.689998517e+00 3.14 -8.613509073e+00 3.16 -8.535730835e+00 3.18 -8.457147789e+00 3.20 -8.378046467e+00 3.22 -8.298492202e+00 3.24 -8.218295885e+00 3.26 -8.134748980e+00 3.28 -8.046100425e+00 3.30 -7.952244875e+00 3.32 -7.853083909e+00 3.34 -7.748531229e+00 3.36 -7.638518675e+00 3.38 -7.523002776e+00 3.40 -7.401971521e+00 3.42 -7.275450996e+00 3.44 -7.143511543e+00 3.46 -7.006273080e+00 3.48 -6.863909276e+00 3.50 -6.716650298e+00 3.52 -6.564783924e+00 3.54 -6.408654857e+00 3.56 -6.248662179e+00 3.58 -6.085254967e+00 3.60 -5.918926134e+00 3.62 -5.750204696e+00 3.64 -5.579646691e+00 3.66 -5.407825060e+00 3.68 -5.235318844e+00 3.70 -5.062702072e+00 3.72 -4.890532762e+00 3.74 -4.719342407e+00 3.76 -4.549626349e+00 3.78 -4.381835370e+00 3.80 -4.216368796e+00 3.82 -4.053569352e+00 3.84 -3.893719907e+00 3.86 -3.737042210e+00 3.88 -3.583697590e+00 3.90 -3.433789555e+00 3.92 -3.287368131e+00 3.94 -3.144435706e+00 3.96 -3.004954115e+00 3.98 -2.868852641e+00 4.00 -2.736036581e+00 4.02 -2.606396030e+00 4.04 -2.479814530e+00 4.06 -2.356177254e+00 4.08 -2.235378426e+00 4.10 -2.117327735e+00 4.12 -2.001955552e+00 4.14 -1.889216809e+00 4.16 -1.779093477e+00 4.18 -1.671595644e+00 4.20 -1.566761236e+00 4.22 -1.464654509e+00 4.24 -1.365363453e+00 4.26 -1.268996311e+00 4.28 -1.175677428e+00 4.30 -1.085542658e+00 4.32 -9.987345678e-01 4.34 -9.153976615e-01 4.36 -8.356738244e-01 4.38 -7.596981763e-01 4.40 -6.875954733e-01 4.42 -6.194771738e-01 4.44 -5.554392370e-01 4.46 -4.955606905e-01 4.48 -4.399029619e-01 4.50 -3.885099380e-01 4.52 -3.414086862e-01 4.54 -2.986107489e-01 4.56 -2.601139038e-01 4.58 -2.259016943e-01 4.60 -1.948935687e-01 4.62 -1.662136894e-01 4.64 -1.398573082e-01 4.66 -1.158165944e-01 4.68 -9.408115442e-02 4.70 -7.463863406e-02 4.72 -5.747537942e-02 4.74 -4.257713017e-02 4.76 -2.992971967e-02 4.78 -1.951975634e-02 4.80 -1.133526189e-02 4.82 -5.366243793e-03 4.84 -1.605182149e-03 4.86 -4.741361681e-05 4.88 -2.126487147e-15 4.90 -2.126487147e-15 4.92 -2.126487147e-15 4.94 -2.126487147e-15 4.96 -2.126487147e-15 4.98 -2.126487147e-15 5.00 -2.126487147e-15 5.02 -2.126487147e-15 5.04 -2.126487147e-15 5.06 -2.126487147e-15 5.08 -2.126487147e-15 5.10 -2.126487147e-15 5.12 -2.126487147e-15 5.14 -2.126487147e-15 5.16 -2.126487147e-15 5.18 -2.126487147e-15 5.20 -2.126487147e-15 5.22 -2.126487147e-15 5.24 -2.126487147e-15 5.26 -2.126487147e-15 5.28 -2.126487147e-15 5.30 -2.126487147e-15 5.32 -2.126487147e-15 5.34 -2.126487147e-15 5.36 -2.126487147e-15 5.38 -2.126487147e-15 5.40 -2.126487147e-15 5.42 -2.126487147e-15 5.44 -2.126487147e-15 5.46 -2.126487147e-15 5.48 -2.126487147e-15 5.50 -2.126487147e-15 5.52 -2.126487147e-15 5.54 -2.126487147e-15 5.56 -2.126487147e-15 5.58 -2.126487147e-15 5.60 -2.126487147e-15 5.62 -2.126487147e-15 5.64 -2.126487147e-15 5.66 -2.126487147e-15 5.68 -2.126487147e-15 5.70 -2.126487147e-15 5.72 -2.126487147e-15 5.74 -2.126487147e-15 5.76 -2.126487147e-15 5.78 -2.126487147e-15 5.80 -2.126487147e-15 5.82 -2.126487147e-15 5.84 -2.126487147e-15 5.86 -2.126487147e-15 5.88 -2.126487147e-15 5.90 -2.126487147e-15 5.92 -2.126487147e-15 5.94 -2.126487147e-15 5.96 -2.126487147e-15 5.98 -2.126487147e-15 6.00 -2.126487147e-15