# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Bonny-G-Pasianot-R-C-Castin-N-Malerba-L--Fe-Cu-Ni # implementation = 2009--Bonny-G--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe2 # 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 7.883028188e+02 0.90 7.211157957e+02 0.92 6.606287622e+02 0.94 6.059979301e+02 0.96 5.565252270e+02 0.98 5.117020153e+02 1.00 4.710826787e+02 1.02 4.342459256e+02 1.04 4.008460005e+02 1.06 3.706140031e+02 1.08 3.432877137e+02 1.10 3.185899665e+02 1.12 2.962407880e+02 1.14 2.759699103e+02 1.16 2.575220012e+02 1.18 2.406621420e+02 1.20 2.251766129e+02 1.22 2.108612821e+02 1.24 1.975023839e+02 1.26 1.849353681e+02 1.28 1.730995881e+02 1.30 1.619418035e+02 1.32 1.514201401e+02 1.34 1.414978860e+02 1.36 1.321464319e+02 1.38 1.233323479e+02 1.40 1.150200844e+02 1.42 1.071769003e+02 1.44 9.977711955e+01 1.46 9.279912254e+01 1.48 8.622041179e+01 1.50 8.002176047e+01 1.52 7.418580209e+01 1.54 6.868403992e+01 1.56 6.349855048e+01 1.58 5.861159464e+01 1.60 5.400573814e+01 1.62 4.966566713e+01 1.64 4.557649529e+01 1.66 4.172345472e+01 1.68 3.809331745e+01 1.70 3.467384738e+01 1.72 3.145372848e+01 1.74 2.842095868e+01 1.76 2.555491081e+01 1.78 2.285149980e+01 1.80 2.031037145e+01 1.82 1.793121131e+01 1.84 1.571369167e+01 1.86 1.365686413e+01 1.88 1.175772345e+01 1.90 1.001179339e+01 1.92 8.414061820e+00 1.94 6.957340438e+00 1.96 5.633341261e+00 1.98 4.433816705e+00 2.00 3.350472539e+00 2.02 2.375069695e+00 2.04 1.500301942e+00 2.06 7.203496109e-01 2.08 2.971678616e-02 2.10 -5.770877310e-01 2.12 -1.105447846e+00 2.14 -1.560709231e+00 2.16 -1.948198989e+00 2.18 -2.273291256e+00 2.20 -2.541757926e+00 2.22 -2.759528137e+00 2.24 -2.932464946e+00 2.26 -3.066359154e+00 2.28 -3.166542893e+00 2.30 -3.238357289e+00 2.32 -3.287398316e+00 2.34 -3.319251396e+00 2.36 -3.339428302e+00 2.38 -3.351156698e+00 2.40 -3.355252030e+00 2.42 -3.352401707e+00 2.44 -3.343248202e+00 2.46 -3.328341293e+00 2.48 -3.308182869e+00 2.50 -3.283266812e+00 2.52 -3.254083843e+00 2.54 -3.221123671e+00 2.56 -3.184870020e+00 2.58 -3.145798970e+00 2.60 -3.104308700e+00 2.62 -3.060613610e+00 2.64 -3.014928226e+00 2.66 -2.967401363e+00 2.68 -2.918183451e+00 2.70 -2.867445389e+00 2.72 -2.815366445e+00 2.74 -2.762127259e+00 2.76 -2.707913962e+00 2.78 -2.652988296e+00 2.80 -2.597652754e+00 2.82 -2.542205684e+00 2.84 -2.486941040e+00 2.86 -2.432147747e+00 2.88 -2.378021599e+00 2.90 -2.324504182e+00 2.92 -2.271509022e+00 2.94 -2.218950009e+00 2.96 -2.166738065e+00 2.98 -2.114782565e+00 3.00 -2.062992637e+00 3.02 -2.011278163e+00 3.04 -1.959550320e+00 3.06 -1.907721485e+00 3.08 -1.855704609e+00 3.10 -1.803451033e+00 3.12 -1.751009709e+00 3.14 -1.698443130e+00 3.16 -1.645812985e+00 3.18 -1.593182951e+00 3.20 -1.540622382e+00 3.22 -1.488221969e+00 3.24 -1.436178835e+00 3.26 -1.384745989e+00 3.28 -1.334189385e+00 3.30 -1.284783414e+00 3.32 -1.236805962e+00 3.34 -1.190484960e+00 3.36 -1.145866123e+00 3.38 -1.102950826e+00 3.40 -1.061734848e+00 3.42 -1.022209131e+00 3.44 -9.843597008e-01 3.46 -9.481667479e-01 3.48 -9.136037574e-01 3.50 -8.806367081e-01 3.52 -8.492233672e-01 3.54 -8.193126513e-01 3.56 -7.908441028e-01 3.58 -7.637525753e-01 3.60 -7.379887113e-01 3.62 -7.135007518e-01 3.64 -6.902260375e-01 3.66 -6.680997850e-01 3.68 -6.470730328e-01 3.70 -6.270959085e-01 3.72 -6.081139874e-01 3.74 -5.900683945e-01 3.76 -5.728959415e-01 3.78 -5.565292970e-01 3.80 -5.408971879e-01 3.82 -5.259303244e-01 3.84 -5.115970877e-01 3.86 -4.978806746e-01 3.88 -4.847614058e-01 3.90 -4.722168149e-01 3.92 -4.602219181e-01 3.94 -4.487496360e-01 3.96 -4.377707463e-01 3.98 -4.272544244e-01 4.00 -4.171682953e-01 4.02 -4.074781548e-01 4.04 -3.981486656e-01 4.06 -3.891460079e-01 4.08 -3.804341339e-01 4.10 -3.719785790e-01 4.12 -3.637476268e-01 4.14 -3.557100323e-01 4.16 -3.478336481e-01 4.18 -3.400874614e-01 4.20 -3.324395090e-01 4.22 -3.248643400e-01 4.24 -3.173634677e-01 4.26 -3.099430491e-01 4.28 -3.026098400e-01 4.30 -2.953716463e-01 4.32 -2.882299960e-01 4.34 -2.811821560e-01 4.36 -2.742275508e-01 4.38 -2.673661381e-01 4.40 -2.605930236e-01 4.42 -2.539053147e-01 4.44 -2.473028183e-01 4.46 -2.407858626e-01 4.48 -2.343507524e-01 4.50 -2.279861403e-01 4.52 -2.216930850e-01 4.54 -2.154734551e-01 4.56 -2.093294930e-01 4.58 -2.032613867e-01 4.60 -1.971670142e-01 4.62 -1.910539075e-01 4.64 -1.849962151e-01 4.66 -1.790536752e-01 4.68 -1.732739269e-01 4.70 -1.676945319e-01 4.72 -1.623461578e-01 4.74 -1.573517470e-01 4.76 -1.526018343e-01 4.78 -1.478810998e-01 4.80 -1.430138761e-01 4.82 -1.378582663e-01 4.84 -1.323011999e-01 4.86 -1.262549767e-01 4.88 -1.196550640e-01 4.90 -1.124590943e-01 4.92 -1.046149477e-01 4.94 -9.618346626e-02 4.96 -8.739386165e-02 4.98 -7.845903601e-02 5.00 -6.957299210e-02 5.02 -6.091091676e-02 5.04 -5.262528115e-02 5.06 -4.484086573e-02 5.08 -3.765713107e-02 5.10 -3.114670501e-02 5.12 -2.535415066e-02 5.14 -2.029617926e-02 5.16 -1.596350353e-02 5.18 -1.232419797e-02 5.20 -9.328160136e-03 5.22 -6.912122936e-03 5.24 -5.004669579e-03 5.26 -3.530813839e-03 5.28 -2.417320574e-03 5.30 -1.598409002e-03 5.32 -1.014487004e-03 5.34 -6.127760781e-04 5.36 -3.479824953e-04 5.38 -1.824148724e-04 5.40 -8.568645690e-05 5.42 -3.413393229e-05 5.44 -1.006892751e-05 5.46 -9.569761868e-07 5.48 1.405102009e-06 5.50 1.665521427e-06 5.52 1.666666667e-06 5.54 1.666666667e-06 5.56 1.666666667e-06 5.58 1.666666667e-06 5.60 1.666666667e-06 5.62 1.666666667e-06 5.64 1.666666667e-06 5.66 1.666666667e-06 5.68 1.666666667e-06 5.70 1.666666667e-06 5.72 1.666666667e-06 5.74 1.666666667e-06 5.76 1.666666667e-06 5.78 1.666666667e-06 5.80 1.666666667e-06 5.82 1.666666667e-06 5.84 1.666666667e-06 5.86 1.666666667e-06 5.88 1.666666667e-06 5.90 1.666666667e-06 5.92 1.666666667e-06 5.94 1.666666667e-06 5.96 1.666666667e-06 5.98 1.666666667e-06 6.00 1.666666667e-06