# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Pb2Zr # 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 2024-04-11 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 nan 1.10 nan 1.12 nan 1.14 5.847016750e+02 1.16 5.455974752e+02 1.18 5.093773159e+02 1.20 4.757972836e+02 1.22 4.446382045e+02 1.24 4.157028133e+02 1.26 3.888127589e+02 1.28 3.638063099e+02 1.30 3.405355738e+02 1.32 3.188636030e+02 1.34 2.986635463e+02 1.36 2.798190873e+02 1.38 2.622246204e+02 1.40 2.457849920e+02 1.42 2.304151473e+02 1.44 2.160389966e+02 1.46 2.025870498e+02 1.48 1.899940997e+02 1.50 1.781986019e+02 1.52 1.671434254e+02 1.54 1.567764703e+02 1.56 1.470503823e+02 1.58 1.379216099e+02 1.60 1.293496575e+02 1.62 1.212968663e+02 1.64 1.137285539e+02 1.66 1.066130427e+02 1.68 9.992144332e+01 1.70 9.362716519e+01 1.72 8.770589404e+01 1.74 8.213406343e+01 1.76 7.689285239e+01 1.78 7.197407906e+01 1.80 6.735752843e+01 1.82 6.302333189e+01 1.84 5.895331453e+01 1.86 5.513086653e+01 1.88 5.154067439e+01 1.90 4.816838822e+01 1.92 4.500037772e+01 1.94 4.202363299e+01 1.96 3.922584021e+01 1.98 3.659546312e+01 2.00 3.412179293e+01 2.02 3.179494137e+01 2.04 2.960580218e+01 2.06 2.754600595e+01 2.08 2.560788039e+01 2.10 2.378440085e+01 2.12 2.206911222e+01 2.14 2.045603301e+01 2.16 1.893954600e+01 2.18 1.751430629e+01 2.20 1.617519216e+01 2.22 1.491728011e+01 2.24 1.373584824e+01 2.26 1.262639222e+01 2.28 1.158464995e+01 2.30 1.060660994e+01 2.32 9.688518016e+00 2.34 8.826850155e+00 2.36 8.018291674e+00 2.38 7.259710110e+00 2.40 6.548138719e+00 2.42 5.880766091e+00 2.44 5.254942726e+00 2.46 4.668182255e+00 2.48 4.118127594e+00 2.50 3.602583955e+00 2.52 3.119630295e+00 2.54 2.667466046e+00 2.56 2.244393876e+00 2.58 1.848809401e+00 2.60 1.479193881e+00 2.62 1.134109194e+00 2.64 8.121923157e-01 2.66 5.122410345e-01 2.68 2.332023823e-01 2.70 -2.595667200e-02 2.72 -2.662561225e-01 2.74 -4.886994839e-01 2.76 -6.942680609e-01 2.78 -8.839108952e-01 2.80 -1.058547713e+00 2.82 -1.219045211e+00 2.84 -1.366225764e+00 2.86 -1.500863494e+00 2.88 -1.623686253e+00 2.90 -1.735379150e+00 2.92 -1.836588645e+00 2.94 -1.927926523e+00 2.96 -2.009973392e+00 2.98 -2.083281582e+00 3.00 -2.148377479e+00 3.02 -2.205763423e+00 3.04 -2.255918727e+00 3.06 -2.299303427e+00 3.08 -2.336355937e+00 3.10 -2.367497047e+00 3.12 -2.393128243e+00 3.14 -2.413643110e+00 3.16 -2.429412419e+00 3.18 -2.440796093e+00 3.20 -2.448140244e+00 3.22 -2.451776871e+00 3.24 -2.452023438e+00 3.26 -2.449182568e+00 3.28 -2.443541795e+00 3.30 -2.435373023e+00 3.32 -2.424931253e+00 3.34 -2.412452389e+00 3.36 -2.398150523e+00 3.38 -2.382242373e+00 3.40 -2.364945203e+00 3.42 -2.346339974e+00 3.44 -2.326486249e+00 3.46 -2.305439904e+00 3.48 -2.283252410e+00 3.50 -2.259972336e+00 3.52 -2.235646652e+00 3.54 -2.210321722e+00 3.56 -2.184043711e+00 3.58 -2.156853624e+00 3.60 -2.128779755e+00 3.62 -2.099853942e+00 3.64 -2.070113576e+00 3.66 -2.039601933e+00 3.68 -2.008368642e+00 3.70 -1.976470201e+00 3.72 -1.943970439e+00 3.74 -1.910940821e+00 3.76 -1.877460515e+00 3.78 -1.843616183e+00 3.80 -1.809501404e+00 3.82 -1.775215626e+00 3.84 -1.740862499e+00 3.86 -1.706547452e+00 3.88 -1.672374494e+00 3.90 -1.638442419e+00 3.92 -1.604840092e+00 3.94 -1.571646072e+00 3.96 -1.538921087e+00 3.98 -1.506710386e+00 4.00 -1.475043177e+00 4.02 -1.443934268e+00 4.04 -1.413386568e+00 4.06 -1.383393946e+00 4.08 -1.353944014e+00 4.10 -1.325013657e+00 4.12 -1.296599772e+00 4.14 -1.268675240e+00 4.16 -1.241221734e+00 4.18 -1.214221802e+00 4.20 -1.187659162e+00 4.22 -1.161518829e+00 4.24 -1.135787170e+00 4.26 -1.110451912e+00 4.28 -1.085502155e+00 4.30 -1.060928384e+00 4.32 -1.036722494e+00 4.34 -1.012877806e+00 4.36 -9.893890751e-01 4.38 -9.662524665e-01 4.40 -9.434655065e-01 4.42 -9.210269878e-01 4.44 -8.989368386e-01 4.46 -8.771959538e-01 4.48 -8.558059983e-01 4.50 -8.347691909e-01 4.52 -8.140880803e-01 4.54 -7.937653243e-01 4.56 -7.738034817e-01 4.58 -7.542048266e-01 4.60 -7.349711902e-01 4.62 -7.161038344e-01 4.64 -6.976033584e-01 4.66 -6.794696386e-01 4.68 -6.617017979e-01 4.70 -6.442982022e-01 4.72 -6.272564788e-01 4.74 -6.105735524e-01 4.76 -5.942456927e-01 4.78 -5.782685704e-01 4.80 -5.626314178e-01 4.82 -5.473416604e-01 4.84 -5.323864927e-01 4.86 -5.177598176e-01 4.88 -5.034552315e-01 4.90 -4.894660842e-01 4.92 -4.757855405e-01 4.94 -4.624066468e-01 4.96 -4.493224042e-01 4.98 -4.365258500e-01 5.00 -4.240101496e-01 5.02 -4.117686979e-01 5.04 -3.997952301e-01 5.06 -3.880839400e-01 5.08 -3.766295996e-01 5.10 -3.654276767e-01 5.12 -3.544744403e-01 5.14 -3.437670468e-01 5.16 -3.333035948e-01 5.18 -3.230831401e-01 5.20 -3.131056601e-01 5.22 -3.033719633e-01 5.24 -2.938835400e-01 5.26 -2.846423571e-01 5.28 -2.756506081e-01 5.30 -2.669104295e-01 5.32 -2.584236054e-01 5.34 -2.501912816e-01 5.36 -2.422137094e-01 5.38 -2.344900407e-01 5.40 -2.270181858e-01 5.42 -2.197947429e-01 5.44 -2.128149994e-01 5.46 -2.060729970e-01 5.48 -1.995616513e-01 5.50 -1.932729097e-01 5.52 -1.871979329e-01 5.54 -1.813272844e-01 5.56 -1.756511167e-01 5.58 -1.701593432e-01 5.60 -1.648417900e-01 5.62 -1.596883241e-01 5.64 -1.546889579e-01 5.66 -1.498339296e-01 5.68 -1.451137635e-01 5.70 -1.405193130e-01 5.72 -1.360417906e-01 5.74 -1.316727871e-01 5.76 -1.274042855e-01 5.78 -1.232286712e-01 5.80 -1.191387416e-01 5.82 -1.151277165e-01 5.84 -1.111892515e-01 5.86 -1.073174543e-01 5.88 -1.035069047e-01 5.90 -9.975267745e-02 5.92 -9.605036784e-02 5.94 -9.239611890e-02 5.96 -8.878664897e-02 5.98 -8.521927841e-02 6.00 -8.169195306e-02