# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = Cr2Fe # 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 -5.476352867e+02 0.92 -5.083458669e+02 0.94 -4.729574505e+02 0.96 -4.411362202e+02 0.98 -4.120601290e+02 1.00 -3.851576159e+02 1.02 -3.600627378e+02 1.04 -3.366170412e+02 1.06 -3.148173604e+02 1.08 -2.946696531e+02 1.10 -2.760847118e+02 1.12 -2.589411981e+02 1.14 -2.429334486e+02 1.16 -2.276176315e+02 1.18 -2.127833955e+02 1.20 -1.984691058e+02 1.22 -1.848744472e+02 1.24 -1.723346792e+02 1.26 -1.610463528e+02 1.28 -1.509156756e+02 1.30 -1.416764026e+02 1.32 -1.331386710e+02 1.34 -1.252138897e+02 1.36 -1.177981142e+02 1.38 -1.107320927e+02 1.40 -1.038691754e+02 1.42 -9.711098164e+01 1.44 -9.041309262e+01 1.46 -8.378172875e+01 1.48 -7.723598334e+01 1.50 -7.078551905e+01 1.52 -6.441271677e+01 1.54 -5.808013596e+01 1.56 -5.177798888e+01 1.58 -4.555740274e+01 1.60 -3.951668130e+01 1.62 -3.373649992e+01 1.64 -2.824765460e+01 1.66 -2.305262705e+01 1.68 -1.831036419e+01 1.70 -1.415444179e+01 1.72 -1.043361697e+01 1.74 -7.128270676e+00 1.76 -4.617261609e+00 1.78 -2.836557560e+00 1.80 -1.641710907e+00 1.82 -8.955205521e-01 1.84 -4.736106451e-01 1.86 -2.723407763e-01 1.88 -2.212799857e-01 1.90 -2.830120309e-01 1.92 -4.123408123e-01 1.94 -5.695045983e-01 1.96 -7.311497441e-01 1.98 -8.855169684e-01 2.00 -1.036934507e+00 2.02 -1.198871777e+00 2.04 -1.379657653e+00 2.06 -1.576640650e+00 2.08 -1.783388598e+00 2.10 -1.994192392e+00 2.12 -2.203090122e+00 2.14 -2.403294526e+00 2.16 -2.587993436e+00 2.18 -2.752955244e+00 2.20 -2.896391337e+00 2.22 -3.018263984e+00 2.24 -3.121069064e+00 2.26 -3.207599097e+00 2.28 -3.279926779e+00 2.30 -3.339476828e+00 2.32 -3.387369540e+00 2.34 -3.424625377e+00 2.36 -3.452190333e+00 2.38 -3.470891743e+00 2.40 -3.481417900e+00 2.42 -3.484447438e+00 2.44 -3.480761738e+00 2.46 -3.471190442e+00 2.48 -3.456585038e+00 2.50 -3.437810755e+00 2.52 -3.415370728e+00 2.54 -3.389354554e+00 2.56 -3.359833710e+00 2.58 -3.326923435e+00 2.60 -3.290911059e+00 2.62 -3.252146999e+00 2.64 -3.210997931e+00 2.66 -3.167843332e+00 2.68 -3.122949829e+00 2.70 -3.076202328e+00 2.72 -3.027182898e+00 2.74 -2.975384615e+00 2.76 -2.920286255e+00 2.78 -2.861589941e+00 2.80 -2.799439121e+00 2.82 -2.734461428e+00 2.84 -2.667775561e+00 2.86 -2.600807080e+00 2.88 -2.535070681e+00 2.90 -2.472027973e+00 2.92 -2.411872645e+00 2.94 -2.353291961e+00 2.96 -2.294337313e+00 2.98 -2.232768361e+00 3.00 -2.166222051e+00 3.02 -2.092263060e+00 3.04 -2.008360078e+00 3.06 -1.911812756e+00 3.08 -1.799675317e+00 3.10 -1.668776085e+00 3.12 -1.515861842e+00 3.14 -1.337705578e+00 3.16 -1.131388444e+00 3.18 -8.990070579e-01 3.20 -6.487696553e-01 3.22 -3.897894567e-01 3.24 -1.317205182e-01 3.26 1.158805310e-01 3.28 3.444042003e-01 3.30 5.472068267e-01 3.32 7.204791467e-01 3.34 8.635831236e-01 3.36 9.786328754e-01 3.38 1.069499189e+00 3.40 1.140632972e+00 3.42 1.196094589e+00 3.44 1.239077775e+00 3.46 1.271830397e+00 3.48 1.295828858e+00 3.50 1.312048869e+00 3.52 1.321223425e+00 3.54 1.324032934e+00 3.56 1.321207883e+00 3.58 1.313494661e+00 3.60 1.301545271e+00 3.62 1.285937462e+00 3.64 1.267174999e+00 3.66 1.245665425e+00 3.68 1.221737448e+00 3.70 1.195652844e+00 3.72 1.167607937e+00 3.74 1.137735490e+00 3.76 1.106107693e+00 3.78 1.072737801e+00 3.80 1.037582676e+00 3.82 1.000584135e+00 3.84 9.618055732e-01 3.86 9.212120162e-01 3.88 8.788355101e-01 3.90 8.347341711e-01 3.92 7.889179732e-01 3.94 7.413747154e-01 3.96 6.920976865e-01 3.98 6.410940588e-01 4.00 5.883942924e-01 4.02 5.340577605e-01 4.04 4.781761587e-01 4.06 4.208729262e-01 4.08 3.623019644e-01 4.10 3.026441026e-01 4.12 2.421037199e-01 4.14 1.809125181e-01 4.16 1.193309043e-01 4.18 5.768435543e-02 4.20 -6.778900230e-04 4.22 -5.014047158e-02 4.24 -8.616037183e-02 4.26 -1.053092149e-01 4.28 -1.052091296e-01 4.30 -8.446442384e-02 4.32 -4.258866007e-02 4.34 2.007394833e-02 4.36 1.024314103e-01 4.38 2.027280564e-01 4.40 3.186348524e-01 4.42 4.473500636e-01 4.44 5.857427783e-01 4.46 7.304081238e-01 4.48 8.777426962e-01 4.50 1.024039421e+00 4.52 1.165574258e+00 4.54 1.298839413e+00 4.56 1.421129888e+00 4.58 1.530266587e+00 4.60 1.624484113e+00 4.62 1.702440111e+00 4.64 1.763193572e+00 4.66 1.806200169e+00 4.68 1.831281995e+00 4.70 1.838608338e+00 4.72 1.828659503e+00 4.74 1.802200375e+00 4.76 1.760231340e+00 4.78 1.703961660e+00 4.80 1.634758597e+00 4.82 1.554113106e+00 4.84 1.463614523e+00 4.86 1.364920794e+00 4.88 1.259723658e+00 4.90 1.149728443e+00 4.92 1.036620008e+00 4.94 9.220373702e-01 4.96 8.075622613e-01 4.98 6.946901483e-01 5.00 5.848147831e-01 5.02 4.792215807e-01 5.04 3.790687524e-01 5.06 2.853843175e-01 5.08 1.990551102e-01 5.10 1.208150350e-01 5.12 5.123486575e-02 5.14 -9.285632269e-03 5.16 -6.052305819e-02 5.18 -1.024400774e-01 5.20 -1.351904012e-01 5.22 -1.591322454e-01 5.24 -1.748386718e-01 5.26 -1.830117022e-01 5.28 -1.844628197e-01 5.30 -1.801105303e-01 5.32 -1.709660958e-01 5.34 -1.581048118e-01 5.36 -1.426242015e-01 5.38 -1.255931990e-01 5.40 -1.079984422e-01 5.42 -9.069492681e-02 5.44 -7.437039339e-02 5.46 -5.952543158e-02 5.48 -4.647413827e-02 5.50 -3.535939998e-02 5.52 -2.618160686e-02 5.54 -1.883168821e-02 5.56 -1.312404219e-02 5.58 -8.832860055e-03 5.60 -5.715629194e-03 5.62 -3.535562898e-03 5.64 -2.074793600e-03 5.66 -1.143106132e-03 5.68 -5.829560393e-04 5.70 -2.697647143e-04 5.72 -1.097652627e-04 5.74 -3.709203655e-05 5.76 -9.462178731e-06 5.78 -1.269641436e-06 5.80 -4.961102495e-09 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