# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Lee-B-J-Lee-T-H-Kim-S-J--Fe-N # implementation = 2006--Lee-B-J--Fe-N--LAMMPS--ipr1 # composition = FeN2 # 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 3.702340897e+02 0.74 3.378387639e+02 0.76 3.087750951e+02 0.78 2.826443506e+02 0.80 2.590992165e+02 0.82 2.378371873e+02 0.84 2.185947423e+02 0.86 2.011422319e+02 0.88 1.852794029e+02 0.90 1.708314920e+02 0.92 1.576458262e+02 0.94 1.455888682e+02 0.96 1.345436546e+02 0.98 1.244075769e+02 1.00 1.150904632e+02 1.02 1.065129192e+02 1.04 9.860489742e+01 1.06 9.130446078e+01 1.08 8.455671726e+01 1.10 7.831290040e+01 1.12 7.252957649e+01 1.14 6.716796073e+01 1.16 6.219332738e+01 1.18 5.757450062e+01 1.20 5.328341520e+01 1.22 4.929473674e+01 1.24 4.558553374e+01 1.26 4.213499367e+01 1.28 3.892417734e+01 1.30 3.593580592e+01 1.32 3.315407612e+01 1.34 3.056449972e+01 1.36 2.815376379e+01 1.38 2.590960900e+01 1.40 2.382072330e+01 1.42 2.187664889e+01 1.44 2.006770070e+01 1.46 1.838489473e+01 1.48 1.681988490e+01 1.50 1.536490728e+01 1.52 1.401273066e+01 1.54 1.275662352e+01 1.56 1.159035223e+01 1.58 1.050791850e+01 1.60 9.503873490e+00 1.62 8.573077788e+00 1.64 7.710721366e+00 1.66 6.912300407e+00 1.68 6.173596250e+00 1.70 5.490656168e+00 1.72 4.859775778e+00 1.74 4.277482884e+00 1.76 3.740522605e+00 1.78 3.245843629e+00 1.80 2.790585497e+00 1.82 2.372066796e+00 1.84 1.987774177e+00 1.86 1.635352120e+00 1.88 1.312593380e+00 1.90 1.017430046e+00 1.92 7.479251726e-01 1.94 5.022649273e-01 1.96 2.787512226e-01 1.98 7.579478877e-02 2.00 -1.080913396e-01 2.02 -2.742979544e-01 2.04 -4.241254467e-01 2.06 -5.587892452e-01 2.08 -6.794249420e-01 2.10 -7.870931230e-01 2.12 -8.827839238e-01 2.14 -9.674213241e-01 2.16 -1.041160094e+00 2.18 -1.091498829e+00 2.20 -1.103856075e+00 2.22 -1.148440384e+00 2.24 -1.190373132e+00 2.26 -1.225686930e+00 2.28 -1.254935318e+00 2.30 -1.278633093e+00 2.32 -1.297258750e+00 2.34 -1.311256775e+00 2.36 -1.321039821e+00 2.38 -1.326990749e+00 2.40 -1.329464548e+00 2.42 -1.328790153e+00 2.44 -1.325272144e+00 2.46 -1.319192354e+00 2.48 -1.310811373e+00 2.50 -1.300369966e+00 2.52 -1.288090406e+00 2.54 -1.274177721e+00 2.56 -1.258820865e+00 2.58 -1.242193827e+00 2.60 -1.224456652e+00 2.62 -1.205756418e+00 2.64 -1.186228135e+00 2.66 -1.165995597e+00 2.68 -1.145172179e+00 2.70 -1.123861577e+00 2.72 -1.102158502e+00 2.74 -1.080149336e+00 2.76 -1.057912735e+00 2.78 -1.035520198e+00 2.80 -1.013036598e+00 2.82 -9.905206749e-01 2.84 -9.680254970e-01 2.86 -9.455988931e-01 2.88 -9.232838521e-01 2.90 -9.011188972e-01 2.92 -8.791384336e-01 2.94 -8.573730724e-01 2.96 -8.358499322e-01 2.98 -8.145929193e-01 3.00 -7.936229878e-01 3.02 -7.729583822e-01 3.04 -7.526796476e-01 3.06 -7.393674353e-01 3.08 -7.629784324e-01 3.10 -8.501138728e-01 3.12 -9.049691277e-01 3.14 -8.745191889e-01 3.16 -8.450519984e-01 3.18 -8.165400214e-01 3.20 -7.889560948e-01 3.22 -7.622734627e-01 3.24 -7.364658071e-01 3.26 -7.115072735e-01 3.28 -6.873724940e-01 3.30 -6.640366041e-01 3.32 -6.414752590e-01 3.34 -6.196646443e-01 3.36 -5.985814856e-01 3.38 -5.782030550e-01 3.40 -5.585071749e-01 3.42 -5.394722209e-01 3.44 -5.210771217e-01 3.46 -5.033013580e-01 3.48 -4.861249600e-01 3.50 -4.695285032e-01 3.52 -4.526653438e-01 3.54 -4.251253977e-01 3.56 -3.586685026e-01 3.58 -2.067822244e-01 3.60 -1.265162570e-22 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 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