# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--LAMMPS--ipr1 # composition = Cu2Zr # 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 2.652861619e+02 0.92 2.499606424e+02 0.94 2.354705691e+02 0.96 2.217713635e+02 0.98 2.088208109e+02 1.00 1.965789344e+02 1.02 1.850078765e+02 1.04 1.740717871e+02 1.06 1.637367161e+02 1.08 1.539705137e+02 1.10 1.447427341e+02 1.12 1.360245459e+02 1.14 1.277886460e+02 1.16 1.200091791e+02 1.18 1.126616607e+02 1.20 1.057229049e+02 1.22 9.917095498e+01 1.24 9.298501917e+01 1.26 8.714540838e+01 1.28 8.163347812e+01 1.30 7.643157319e+01 1.32 7.152297532e+01 1.34 6.689185368e+01 1.36 6.252321790e+01 1.38 5.840287366e+01 1.40 5.451738058e+01 1.42 5.085401241e+01 1.44 4.740071922e+01 1.46 4.414609172e+01 1.48 4.107932739e+01 1.50 3.819019836e+01 1.52 3.546902114e+01 1.54 3.290662778e+01 1.56 3.049433866e+01 1.58 2.822393671e+01 1.60 2.608764294e+01 1.62 2.407809329e+01 1.64 2.218831677e+01 1.66 2.041171460e+01 1.68 1.874204062e+01 1.70 1.717338263e+01 1.72 1.570014473e+01 1.74 1.431703060e+01 1.76 1.301902772e+01 1.78 1.180139229e+01 1.80 1.065963509e+01 1.82 9.589507967e+00 1.84 8.586991121e+00 1.86 7.648281015e+00 1.88 6.769778922e+00 1.90 5.948080101e+00 1.92 5.179963523e+00 1.94 4.462382135e+00 1.96 3.792453660e+00 1.98 3.167451860e+00 2.00 2.584798255e+00 2.02 2.042054309e+00 2.04 1.536913988e+00 2.06 1.067196740e+00 2.08 6.308408316e-01 2.10 2.258970295e-01 2.12 -1.494773695e-01 2.14 -4.970242048e-01 2.16 -8.183898228e-01 2.18 -1.115130153e+00 2.20 -1.388715529e+00 2.22 -1.640535252e+00 2.24 -1.871901906e+00 2.26 -2.084055460e+00 2.28 -2.278167144e+00 2.30 -2.455343119e+00 2.32 -2.616627969e+00 2.34 -2.763007989e+00 2.36 -2.895414309e+00 2.38 -3.014725862e+00 2.40 -3.121772177e+00 2.42 -3.217336041e+00 2.44 -3.302156013e+00 2.46 -3.376928802e+00 2.48 -3.442311531e+00 2.50 -3.498923871e+00 2.52 -3.547350063e+00 2.54 -3.588140841e+00 2.56 -3.621815246e+00 2.58 -3.648862344e+00 2.60 -3.669742860e+00 2.62 -3.684890717e+00 2.64 -3.694714497e+00 2.66 -3.699598829e+00 2.68 -3.699905694e+00 2.70 -3.695975672e+00 2.72 -3.688129110e+00 2.74 -3.676667237e+00 2.76 -3.661873223e+00 2.78 -3.644013166e+00 2.80 -3.623337044e+00 2.82 -3.600079606e+00 2.84 -3.574461218e+00 2.86 -3.546688664e+00 2.88 -3.516955903e+00 2.90 -3.485444790e+00 2.92 -3.452325751e+00 2.94 -3.417758427e+00 2.96 -3.381892285e+00 2.98 -3.344867187e+00 3.00 -3.306813942e+00 3.02 -3.267854814e+00 3.04 -3.228104016e+00 3.06 -3.187668166e+00 3.08 -3.146646725e+00 3.10 -3.105132409e+00 3.12 -3.063211579e+00 3.14 -3.020964612e+00 3.16 -2.978466245e+00 3.18 -2.935785911e+00 3.20 -2.892988043e+00 3.22 -2.850132378e+00 3.24 -2.807274226e+00 3.26 -2.764464741e+00 3.28 -2.721751163e+00 3.30 -2.679177061e+00 3.32 -2.636782546e+00 3.34 -2.594604487e+00 3.36 -2.552676709e+00 3.38 -2.511030176e+00 3.40 -2.469693169e+00 3.42 -2.428691457e+00 3.44 -2.388048449e+00 3.46 -2.347785345e+00 3.48 -2.307921275e+00 3.50 -2.268473433e+00 3.52 -2.229457200e+00 3.54 -2.190886263e+00 3.56 -2.152772727e+00 3.58 -2.115127214e+00 3.60 -2.077958969e+00 3.62 -2.041275948e+00 3.64 -2.005084907e+00 3.66 -1.969391486e+00 3.68 -1.934200283e+00 3.70 -1.899514930e+00 3.72 -1.865338161e+00 3.74 -1.831671878e+00 3.76 -1.798517209e+00 3.78 -1.765874568e+00 3.80 -1.733743708e+00 3.82 -1.702123769e+00 3.84 -1.671013333e+00 3.86 -1.640410459e+00 3.88 -1.610312731e+00 3.90 -1.580717299e+00 3.92 -1.551620908e+00 3.94 -1.523019942e+00 3.96 -1.494910450e+00 3.98 -1.467288179e+00 4.00 -1.440148602e+00 4.02 -1.413486944e+00 4.04 -1.387298210e+00 4.06 -1.361577204e+00 4.08 -1.336318553e+00 4.10 -1.311516728e+00 4.12 -1.287166063e+00 4.14 -1.263260770e+00 4.16 -1.239794959e+00 4.18 -1.216762652e+00 4.20 -1.194157797e+00 4.22 -1.171974281e+00 4.24 -1.150205944e+00 4.26 -1.128811075e+00 4.28 -1.107079470e+00 4.30 -1.083157945e+00 4.32 -1.056713092e+00 4.34 -1.035475612e+00 4.36 -1.016537095e+00 4.38 -9.979554199e-01 4.40 -9.797248141e-01 4.42 -9.618395203e-01 4.44 -9.442938033e-01 4.46 -9.270819553e-01 4.48 -9.101983010e-01 4.50 -8.936372024e-01 4.52 -8.773930633e-01 4.54 -8.614603328e-01 4.56 -8.458335094e-01 4.58 -8.305071438e-01 4.60 -8.154758417e-01 4.62 -8.007342671e-01 4.64 -7.862771436e-01 4.66 -7.720992575e-01 4.68 -7.581954587e-01 4.70 -7.445606628e-01 4.72 -7.311898525e-01 4.74 -7.180780784e-01 4.76 -7.052204604e-01 4.78 -6.926121882e-01 4.80 -6.802485222e-01 4.82 -6.681247938e-01 4.84 -6.562364059e-01 4.86 -6.445788332e-01 4.88 -6.331476222e-01 4.90 -6.219383913e-01 4.92 -6.099291380e-01 4.94 -5.840464398e-01 4.96 -5.064452423e-01 4.98 -3.047006400e-01 5.00 -3.670000152e-22 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