# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = PdPt2 # 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 1.558840460e+03 0.86 1.420694446e+03 0.88 1.296365865e+03 0.90 1.184261663e+03 0.92 1.082999246e+03 0.94 9.913753746e+02 0.96 9.083401291e+02 0.98 8.329752967e+02 1.00 7.644748414e+02 1.02 7.021297885e+02 1.04 6.453136788e+02 1.06 5.934734472e+02 1.08 5.461189834e+02 1.10 5.028146904e+02 1.12 4.631730442e+02 1.14 4.268484325e+02 1.16 3.935317295e+02 1.18 3.629465828e+02 1.20 3.348451393e+02 1.22 3.090044747e+02 1.24 2.852240431e+02 1.26 2.633228334e+02 1.28 2.431378610e+02 1.30 2.245217568e+02 1.32 2.073408468e+02 1.34 1.914743405e+02 1.36 1.768125692e+02 1.38 1.632559497e+02 1.40 1.507140159e+02 1.42 1.391040895e+02 1.44 1.283509386e+02 1.46 1.183861033e+02 1.48 1.091469335e+02 1.50 1.005762173e+02 1.52 9.262172014e+01 1.54 8.523571716e+01 1.56 7.837430231e+01 1.58 7.199712834e+01 1.60 6.606735836e+01 1.62 6.055124877e+01 1.64 5.541781902e+01 1.66 5.063849645e+01 1.68 4.618707750e+01 1.70 4.203945255e+01 1.72 3.817341928e+01 1.74 3.458060683e+01 1.76 3.124546896e+01 1.78 2.815450708e+01 1.80 2.529081089e+01 1.82 2.263872041e+01 1.84 2.018266101e+01 1.86 1.791398621e+01 1.88 1.581923697e+01 1.90 1.388680357e+01 1.92 1.210604563e+01 1.94 1.046692366e+01 1.96 8.960011172e+00 1.98 7.576452815e+00 2.00 6.307926125e+00 2.02 5.146606552e+00 2.04 4.085135597e+00 2.06 3.116384171e+00 2.08 2.233625779e+00 2.10 1.431748813e+00 2.12 7.040049458e-01 2.14 4.515767293e-02 2.16 -5.496964724e-01 2.18 -1.085322377e+00 2.20 -1.566190398e+00 2.22 -1.996490499e+00 2.24 -2.380145571e+00 2.26 -2.720824114e+00 2.28 -3.021952414e+00 2.30 -3.286833993e+00 2.32 -3.518311240e+00 2.34 -3.718622731e+00 2.36 -3.890664683e+00 2.38 -4.037063352e+00 2.40 -4.160035661e+00 2.42 -4.261632643e+00 2.44 -4.343749807e+00 2.46 -4.408137150e+00 2.48 -4.456408830e+00 2.50 -4.490052470e+00 2.52 -4.510438049e+00 2.54 -4.518826385e+00 2.56 -4.516380862e+00 2.58 -4.503861523e+00 2.60 -4.482515237e+00 2.62 -4.453289382e+00 2.64 -4.417011007e+00 2.66 -4.374785722e+00 2.68 -4.327269446e+00 2.70 -4.274680606e+00 2.72 -4.215871153e+00 2.74 -4.153175374e+00 2.76 -4.087223357e+00 2.78 -4.019668389e+00 2.80 -3.950411141e+00 2.82 -3.879008746e+00 2.84 -3.805808423e+00 2.86 -3.731128173e+00 2.88 -3.655259037e+00 2.90 -3.578467169e+00 2.92 -3.500995752e+00 2.94 -3.423058817e+00 2.96 -3.344930042e+00 2.98 -3.265994771e+00 3.00 -3.186950733e+00 3.02 -3.108203866e+00 3.04 -3.029887758e+00 3.06 -2.952124992e+00 3.08 -2.875025432e+00 3.10 -2.798687443e+00 3.12 -2.723199128e+00 3.14 -2.648639024e+00 3.16 -2.575076200e+00 3.18 -2.502572291e+00 3.20 -2.431180440e+00 3.22 -2.360947473e+00 3.24 -2.291901677e+00 3.26 -2.225443167e+00 3.28 -2.160661624e+00 3.30 -2.097070785e+00 3.32 -2.034669116e+00 3.34 -1.973465529e+00 3.36 -1.913458305e+00 3.38 -1.854569346e+00 3.40 -1.796741120e+00 3.42 -1.740033998e+00 3.44 -1.684571501e+00 3.46 -1.630443046e+00 3.48 -1.577641480e+00 3.50 -1.526140160e+00 3.52 -1.475921432e+00 3.54 -1.426974245e+00 3.56 -1.379279655e+00 3.58 -1.332824642e+00 3.60 -1.287602588e+00 3.62 -1.243600566e+00 3.64 -1.200739030e+00 3.66 -1.158964673e+00 3.68 -1.118256848e+00 3.70 -1.078648619e+00 3.72 -1.040174465e+00 3.74 -1.002806509e+00 3.76 -9.664368431e-01 3.78 -9.310995975e-01 3.80 -8.968264446e-01 3.82 -8.636381291e-01 3.84 -8.315448147e-01 3.86 -8.005489787e-01 3.88 -7.706494008e-01 3.90 -7.419324197e-01 3.92 -7.143487555e-01 3.94 -6.877154477e-01 3.96 -6.618650715e-01 3.98 -6.366884813e-01 4.00 -6.121190522e-01 4.02 -5.881093258e-01 4.04 -5.646269042e-01 4.06 -5.416510513e-01 4.08 -5.191698955e-01 4.10 -4.971841690e-01 4.12 -4.757163847e-01 4.14 -4.547244666e-01 4.16 -4.341181431e-01 4.18 -4.139305070e-01 4.20 -3.942115650e-01 4.22 -3.750004753e-01 4.24 -3.563271379e-01 4.26 -3.382135635e-01 4.28 -3.206750537e-01 4.30 -3.037212171e-01 4.32 -2.873568468e-01 4.34 -2.715826599e-01 4.36 -2.563810734e-01 4.38 -2.417483886e-01 4.40 -2.276944659e-01 4.42 -2.142224083e-01 4.44 -2.013298425e-01 4.46 -1.890100005e-01 4.48 -1.772526313e-01 4.50 -1.660447668e-01 4.52 -1.553713630e-01 4.54 -1.452158348e-01 4.56 -1.355605003e-01 4.58 -1.263896486e-01 4.60 -1.182460801e-01 4.62 -1.110538698e-01 4.64 -1.042138305e-01 4.66 -9.771164823e-02 4.68 -9.153312455e-02 4.70 -8.566426540e-02 4.72 -8.009135160e-02 4.74 -7.480099358e-02 4.76 -6.978017303e-02 4.78 -6.501627368e-02 4.80 -6.049710288e-02 4.82 -5.621090575e-02 4.84 -5.214637303e-02 4.86 -4.829264389e-02 4.88 -4.463930463e-02 4.90 -4.117638402e-02 4.92 -3.789434594e-02 4.94 -3.478408005e-02 4.96 -3.183689086e-02 4.98 -2.904448554e-02 5.00 -2.639896101e-02 5.02 -2.389279035e-02 5.04 -2.151880888e-02 5.06 -1.927020009e-02 5.08 -1.714048147e-02 5.10 -1.512349055e-02 5.12 -1.321337106e-02 5.14 -1.140455938e-02 5.16 -9.691771380e-03 5.18 -8.069989560e-03 5.20 -6.534450617e-03 5.22 -5.080633419e-03 5.24 -3.704247435e-03 5.26 -2.401221610e-03 5.28 -1.168450529e-03 5.30 -1.829433549e-15 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