# 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 = AuPd2 # 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 1.096884040e+03 0.90 1.000213138e+03 0.92 9.130897180e+02 0.94 8.344410131e+02 0.96 7.633294925e+02 0.98 6.989363837e+02 1.00 6.405425118e+02 1.02 5.875165949e+02 1.04 5.393017080e+02 1.06 4.954061478e+02 1.08 4.553955746e+02 1.10 4.188833440e+02 1.12 3.855268957e+02 1.14 3.550213521e+02 1.16 3.270945555e+02 1.18 3.015034951e+02 1.20 2.780309865e+02 1.22 2.564822768e+02 1.24 2.366814830e+02 1.26 2.184715025e+02 1.28 2.017109736e+02 1.30 1.862727272e+02 1.32 1.720412397e+02 1.34 1.589124146e+02 1.36 1.467922340e+02 1.38 1.355955939e+02 1.40 1.252451582e+02 1.42 1.156710386e+02 1.44 1.068092564e+02 1.46 9.860181569e+01 1.48 9.099589529e+01 1.50 8.394350493e+01 1.52 7.740078468e+01 1.54 7.132759411e+01 1.56 6.568740957e+01 1.58 6.044675257e+01 1.60 5.557471572e+01 1.62 5.104325989e+01 1.64 4.682657052e+01 1.66 4.290111644e+01 1.68 3.924524070e+01 1.70 3.583901784e+01 1.72 3.266412416e+01 1.74 2.970449569e+01 1.76 2.695303455e+01 1.78 2.439651033e+01 1.80 2.202268194e+01 1.82 1.982013693e+01 1.84 1.777822983e+01 1.86 1.588691059e+01 1.88 1.413666288e+01 1.90 1.251848826e+01 1.92 1.102413003e+01 1.94 9.645663274e+00 1.96 8.375601691e+00 1.98 7.206832790e+00 2.00 6.132672445e+00 2.02 5.146810045e+00 2.04 4.243280009e+00 2.06 3.416249924e+00 2.08 2.660227194e+00 2.10 1.970518632e+00 2.12 1.342303886e+00 2.14 7.711339959e-01 2.16 2.528734086e-01 2.18 -2.163898085e-01 2.20 -6.400286978e-01 2.22 -1.021132981e+00 2.24 -1.363569124e+00 2.26 -1.670298930e+00 2.28 -1.944129104e+00 2.30 -2.187737960e+00 2.32 -2.403696654e+00 2.34 -2.594041850e+00 2.36 -2.760862249e+00 2.38 -2.906090019e+00 2.40 -3.031512390e+00 2.42 -3.138840410e+00 2.44 -3.229559987e+00 2.46 -3.304568466e+00 2.48 -3.365326455e+00 2.50 -3.413405834e+00 2.52 -3.449915369e+00 2.54 -3.475879323e+00 2.56 -3.492242088e+00 2.58 -3.499874388e+00 2.60 -3.499579041e+00 2.62 -3.492096300e+00 2.64 -3.478109291e+00 2.66 -3.458543031e+00 2.68 -3.433951038e+00 2.70 -3.404572952e+00 2.72 -3.370901248e+00 2.74 -3.333392366e+00 2.76 -3.292461973e+00 2.78 -3.249021116e+00 2.80 -3.203208678e+00 2.82 -3.155105588e+00 2.84 -3.104090348e+00 2.86 -3.050190961e+00 2.88 -2.994849410e+00 2.90 -2.938140728e+00 2.92 -2.880758485e+00 2.94 -2.822602627e+00 2.96 -2.763837222e+00 2.98 -2.704632092e+00 3.00 -2.645141154e+00 3.02 -2.585505214e+00 3.04 -2.525852903e+00 3.06 -2.466301552e+00 3.08 -2.406957970e+00 3.10 -2.347919238e+00 3.12 -2.289273313e+00 3.14 -2.231099739e+00 3.16 -2.173470280e+00 3.18 -2.116449335e+00 3.20 -2.060094580e+00 3.22 -2.004457489e+00 3.24 -1.949566671e+00 3.26 -1.896338104e+00 3.28 -1.844188316e+00 3.30 -1.792845469e+00 3.32 -1.742338115e+00 3.34 -1.692691733e+00 3.36 -1.643927070e+00 3.38 -1.596071677e+00 3.40 -1.549155700e+00 3.42 -1.503397840e+00 3.44 -1.458558724e+00 3.46 -1.414654237e+00 3.48 -1.371611881e+00 3.50 -1.329353032e+00 3.52 -1.287840397e+00 3.54 -1.247147781e+00 3.56 -1.207373090e+00 3.58 -1.168592433e+00 3.60 -1.130811567e+00 3.62 -1.093990403e+00 3.64 -1.058095246e+00 3.66 -1.023099840e+00 3.68 -9.889804895e-01 3.70 -9.557274235e-01 3.72 -9.233449802e-01 3.74 -8.918361597e-01 3.76 -8.612023593e-01 3.78 -8.314265063e-01 3.80 -8.024343089e-01 3.82 -7.742225890e-01 3.84 -7.468113377e-01 3.86 -7.202141427e-01 3.88 -6.944390460e-01 3.90 -6.694460729e-01 3.92 -6.451934481e-01 3.94 -6.217359933e-01 3.96 -5.991246288e-01 3.98 -5.772894194e-01 4.00 -5.561683303e-01 4.02 -5.357127954e-01 4.04 -5.158850285e-01 4.06 -4.966743061e-01 4.08 -4.781089677e-01 4.10 -4.600848394e-01 4.12 -4.425075492e-01 4.14 -4.253065789e-01 4.16 -4.084308134e-01 4.18 -3.918389561e-01 4.20 -3.754736418e-01 4.22 -3.593509192e-01 4.24 -3.434981038e-01 4.26 -3.279388565e-01 4.28 -3.126934936e-01 4.30 -2.977792686e-01 4.32 -2.832104778e-01 4.34 -2.689700538e-01 4.36 -2.550769302e-01 4.38 -2.415749582e-01 4.40 -2.284967149e-01 4.42 -2.158653326e-01 4.44 -2.036960687e-01 4.46 -1.919976499e-01 4.48 -1.807734207e-01 4.50 -1.700223227e-01 4.52 -1.597397279e-01 4.54 -1.499181458e-01 4.56 -1.405476319e-01 4.58 -1.316008592e-01 4.60 -1.235148157e-01 4.62 -1.162305149e-01 4.64 -1.092809394e-01 4.66 -1.026693405e-01 4.68 -9.638317331e-02 4.70 -9.040967779e-02 4.72 -8.473607096e-02 4.74 -7.934965096e-02 4.76 -7.423788119e-02 4.78 -6.938845697e-02 4.80 -6.478935873e-02 4.82 -6.042889167e-02 4.84 -5.629571667e-02 4.86 -5.237887195e-02 4.88 -4.866778749e-02 4.90 -4.515229384e-02 4.92 -4.182262601e-02 4.94 -3.866942365e-02 4.96 -3.568372754e-02 4.98 -3.285697363e-02 5.00 -3.018098504e-02 5.02 -2.764796286e-02 5.04 -2.525047561e-02 5.06 -2.298144709e-02 5.08 -2.083414434e-02 5.10 -1.880216503e-02 5.12 -1.687942474e-02 5.14 -1.506014400e-02 5.16 -1.333883527e-02 5.18 -1.171029027e-02 5.20 -1.016956751e-02 5.22 -8.711980155e-03 5.24 -7.333083919e-03 5.26 -6.028645196e-03 5.28 -4.795996985e-03 5.30 -3.660102313e-03 5.32 -3.228934977e-03 5.34 -2.844052119e-03 5.36 -2.486918958e-03 5.38 -2.151088724e-03 5.40 -1.835333908e-03 5.42 -1.538494973e-03 5.44 -1.259476738e-03 5.46 -9.972449697e-04 5.48 -7.508231559e-04 5.50 -5.192894425e-04 5.52 -3.017736800e-04 5.54 -9.614299819e-05 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