# 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 = Au2Cu # 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 8.254725112e+02 0.90 7.463709752e+02 0.92 6.752808392e+02 0.94 6.113407955e+02 0.96 5.537986636e+02 0.98 5.019790217e+02 1.00 4.552929277e+02 1.02 4.132092869e+02 1.04 3.752571148e+02 1.06 3.410181489e+02 1.08 3.101141243e+02 1.10 2.822083571e+02 1.12 2.569982131e+02 1.14 2.342127832e+02 1.16 2.136030800e+02 1.18 1.949524083e+02 1.20 1.780646377e+02 1.22 1.627639971e+02 1.24 1.488895148e+02 1.26 1.362970267e+02 1.28 1.248587415e+02 1.30 1.144599655e+02 1.32 1.049970198e+02 1.34 9.637643461e+01 1.36 8.851335644e+01 1.38 8.133230462e+01 1.40 7.476801964e+01 1.42 6.876011963e+01 1.44 6.325450030e+01 1.46 5.820328273e+01 1.48 5.356231391e+01 1.50 4.929233260e+01 1.52 4.535843514e+01 1.54 4.172897285e+01 1.56 3.837661832e+01 1.58 3.527626088e+01 1.60 3.240537179e+01 1.62 2.974375659e+01 1.64 2.727263480e+01 1.66 2.498054107e+01 1.68 2.284955989e+01 1.70 2.087080524e+01 1.72 1.903297489e+01 1.74 1.732572060e+01 1.76 1.573886208e+01 1.78 1.426394409e+01 1.80 1.289392093e+01 1.82 1.159848885e+01 1.84 1.039857361e+01 1.86 9.270285659e+00 1.88 8.210215810e+00 1.90 7.215455663e+00 1.92 6.283161216e+00 1.94 5.410683027e+00 1.96 4.595506575e+00 1.98 3.835095656e+00 2.00 3.127012677e+00 2.02 2.468943161e+00 2.04 1.858621430e+00 2.06 1.293806373e+00 2.08 7.722830941e-01 2.10 2.918672784e-01 2.12 -1.495889760e-01 2.14 -5.541865948e-01 2.16 -9.243324049e-01 2.18 -1.260746911e+00 2.20 -1.566167661e+00 2.22 -1.842836194e+00 2.24 -2.092438206e+00 2.26 -2.316647583e+00 2.28 -2.517118920e+00 2.30 -2.695434664e+00 2.32 -2.853104298e+00 2.34 -2.991564206e+00 2.36 -3.112178131e+00 2.38 -3.216242709e+00 2.40 -3.304580993e+00 2.42 -3.378824626e+00 2.44 -3.440010652e+00 2.46 -3.488896255e+00 2.48 -3.526701647e+00 2.50 -3.554321533e+00 2.52 -3.572597470e+00 2.54 -3.582316844e+00 2.56 -3.584215464e+00 2.58 -3.578950668e+00 2.60 -3.568348108e+00 2.62 -3.552170894e+00 2.64 -3.530624854e+00 2.66 -3.504221886e+00 2.68 -3.473438247e+00 2.70 -3.438716697e+00 2.72 -3.400468496e+00 2.74 -3.359074419e+00 2.76 -3.314850732e+00 2.78 -3.267407090e+00 2.80 -3.217966628e+00 2.82 -3.166684009e+00 2.84 -3.113663006e+00 2.86 -3.058670627e+00 2.88 -3.002551894e+00 2.90 -2.945550365e+00 2.92 -2.888033448e+00 2.94 -2.829951469e+00 2.96 -2.771460751e+00 2.98 -2.712704489e+00 3.00 -2.653813685e+00 3.02 -2.594909644e+00 3.04 -2.536350163e+00 3.06 -2.478308060e+00 3.08 -2.420518197e+00 3.10 -2.363069095e+00 3.12 -2.306036421e+00 3.14 -2.249488096e+00 3.16 -2.193485478e+00 3.18 -2.138083826e+00 3.20 -2.083331717e+00 3.22 -2.029273558e+00 3.24 -1.975947071e+00 3.26 -1.923387254e+00 3.28 -1.871622550e+00 3.30 -1.820680065e+00 3.32 -1.770579964e+00 3.34 -1.721342401e+00 3.36 -1.672979564e+00 3.38 -1.625517367e+00 3.40 -1.578985004e+00 3.42 -1.533835538e+00 3.44 -1.489519565e+00 3.46 -1.445993045e+00 3.48 -1.403243307e+00 3.50 -1.361329129e+00 3.52 -1.320270755e+00 3.54 -1.280035762e+00 3.56 -1.240637372e+00 3.58 -1.202107722e+00 3.60 -1.164472423e+00 3.62 -1.127722668e+00 3.64 -1.091828319e+00 3.66 -1.056794927e+00 3.68 -1.022628274e+00 3.70 -9.893298727e-01 3.72 -9.568642154e-01 3.74 -9.250618629e-01 3.76 -8.939934606e-01 3.78 -8.637398992e-01 3.80 -8.343641440e-01 3.82 -8.059115871e-01 3.84 -7.784124634e-01 3.86 -7.518767860e-01 3.88 -7.264563558e-01 3.90 -7.020340737e-01 3.92 -6.783580788e-01 3.94 -6.552408775e-01 3.96 -6.325373048e-01 3.98 -6.101103548e-01 4.00 -5.879134970e-01 4.02 -5.659300947e-01 4.04 -5.441588847e-01 4.06 -5.226098284e-01 4.08 -5.013007599e-01 4.10 -4.802543778e-01 4.12 -4.594499041e-01 4.14 -4.389588288e-01 4.16 -4.188437805e-01 4.18 -3.991530172e-01 4.20 -3.799250886e-01 4.22 -3.611902541e-01 4.24 -3.429716917e-01 4.26 -3.252865276e-01 4.28 -3.081467157e-01 4.30 -2.915597924e-01 4.32 -2.755295167e-01 4.34 -2.600564264e-01 4.36 -2.451378448e-01 4.38 -2.307460501e-01 4.40 -2.168834815e-01 4.42 -2.035661810e-01 4.44 -1.908020902e-01 4.46 -1.785925877e-01 4.48 -1.669337901e-01 4.50 -1.558176348e-01 4.52 -1.452327926e-01 4.54 -1.351654275e-01 4.56 -1.255998301e-01 4.58 -1.165189417e-01 4.60 -1.079047826e-01 4.62 -9.973880588e-02 4.64 -9.200218401e-02 4.66 -8.467604267e-02 4.68 -7.774164422e-02 4.70 -7.118053348e-02 4.72 -6.497465168e-02 4.74 -5.910642297e-02 4.76 -5.355882074e-02 4.78 -4.831541099e-02 4.80 -4.334773866e-02 4.82 -3.902753385e-02 4.84 -3.508861515e-02 4.86 -3.136046033e-02 4.88 -2.783229357e-02 4.90 -2.449380506e-02 4.92 -2.133465244e-02 4.94 -1.828672419e-02 4.96 -1.625072029e-02 4.98 -1.515441817e-02 5.00 -1.406689257e-02 5.02 -1.304232391e-02 5.04 -1.207761733e-02 5.06 -1.116941106e-02 5.08 -1.031451658e-02 5.10 -9.509912151e-03 5.12 -8.752736196e-03 5.14 -8.040280474e-03 5.16 -7.369983209e-03 5.18 -6.739422328e-03 5.20 -6.146308823e-03 5.22 -5.588480283e-03 5.24 -5.063894492e-03 5.26 -4.570623290e-03 5.28 -4.106846661e-03 5.30 -3.670847092e-03 5.32 -3.261004123e-03 5.34 -2.875789099e-03 5.36 -2.513760201e-03 5.38 -2.173557720e-03 5.40 -1.853899585e-03 5.42 -1.553577062e-03 5.44 -1.271450667e-03 5.46 -1.006446322e-03 5.48 -7.575517202e-04 5.50 -5.238128847e-04 5.52 -3.043308669e-04 5.54 -9.693604147e-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