# 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 = Fe2N # 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 3.579572781e+02 0.74 3.339820243e+02 0.76 3.113762327e+02 0.78 2.900902081e+02 0.80 2.700693365e+02 0.82 2.512562755e+02 0.84 2.335925780e+02 0.86 2.170198740e+02 0.88 2.014807106e+02 0.90 1.869191315e+02 0.92 1.732810613e+02 0.94 1.605145429e+02 0.96 1.485698702e+02 0.98 1.373996432e+02 1.00 1.269587697e+02 1.02 1.172044303e+02 1.04 1.080960185e+02 1.06 9.959506623e+01 1.08 9.166515931e+01 1.10 8.427184949e+01 1.12 7.738256452e+01 1.14 7.096651914e+01 1.16 6.499462807e+01 1.18 5.943942182e+01 1.20 5.427496575e+01 1.22 4.947678262e+01 1.24 4.502177864e+01 1.26 4.088817294e+01 1.28 3.705543038e+01 1.30 3.350419762e+01 1.32 3.021624212e+01 1.34 2.717439414e+01 1.36 2.436249135e+01 1.38 2.176532613e+01 1.40 1.936859527e+01 1.42 1.715885206e+01 1.44 1.512346053e+01 1.46 1.325055190e+01 1.48 1.152898301e+01 1.50 9.948296738e+00 1.52 8.498684229e+00 1.54 7.170948990e+00 1.56 5.956472643e+00 1.58 4.847182371e+00 1.60 3.835519931e+00 1.62 2.914412205e+00 1.64 2.077243211e+00 1.66 1.317827525e+00 1.68 6.303850522e-01 1.70 9.517093517e-03 1.72 -5.498163426e-01 1.74 -1.052318043e+00 1.76 -1.502383681e+00 1.78 -1.904732902e+00 1.80 -2.263659838e+00 1.82 -2.579535415e+00 1.84 -2.857732090e+00 1.86 -3.101318993e+00 1.88 -3.313149459e+00 1.90 -3.495874718e+00 1.92 -3.651956800e+00 1.94 -3.783680702e+00 1.96 -3.893165844e+00 1.98 -3.982376858e+00 2.00 -4.053133749e+00 2.02 -4.107121438e+00 2.04 -4.145898749e+00 2.06 -4.170906842e+00 2.08 -4.183477145e+00 2.10 -4.184838796e+00 2.12 -4.176125621e+00 2.14 -4.158382692e+00 2.16 -4.132047965e+00 2.18 -4.087970693e+00 2.20 -4.014983053e+00 2.22 -3.966438772e+00 2.24 -3.916535990e+00 2.26 -3.862440270e+00 2.28 -3.804715531e+00 2.30 -3.743877468e+00 2.32 -3.680397061e+00 2.34 -3.614703856e+00 2.36 -3.547189026e+00 2.38 -3.478208236e+00 2.40 -3.408084309e+00 2.42 -3.337109724e+00 2.44 -3.265548933e+00 2.46 -3.193640532e+00 2.48 -3.121599271e+00 2.50 -3.049617937e+00 2.52 -2.977869098e+00 2.54 -2.906506726e+00 2.56 -2.835667712e+00 2.58 -2.765473262e+00 2.60 -2.696030202e+00 2.62 -2.627432188e+00 2.64 -2.559760822e+00 2.66 -2.493086694e+00 2.68 -2.427470340e+00 2.70 -2.362963133e+00 2.72 -2.299608109e+00 2.74 -2.237440723e+00 2.76 -2.176489557e+00 2.78 -2.116776963e+00 2.80 -2.058319667e+00 2.82 -2.001129316e+00 2.84 -1.945212987e+00 2.86 -1.890573659e+00 2.88 -1.837210636e+00 2.90 -1.785119943e+00 2.92 -1.734294693e+00 2.94 -1.684725414e+00 2.96 -1.636400355e+00 2.98 -1.589305765e+00 3.00 -1.543426145e+00 3.02 -1.498744483e+00 3.04 -1.455118061e+00 3.06 -1.399450873e+00 3.08 -1.266988310e+00 3.10 -9.746392149e-01 3.12 -7.208465379e-01 3.14 -6.957543414e-01 3.16 -6.715023796e-01 3.18 -6.480661365e-01 3.20 -6.254214575e-01 3.22 -6.035445798e-01 3.24 -5.824121583e-01 3.26 -5.620012875e-01 3.28 -5.422895203e-01 3.30 -5.232548827e-01 3.32 -5.048758861e-01 3.34 -4.871315369e-01 3.36 -4.700013432e-01 3.38 -4.534653195e-01 3.40 -4.375039896e-01 3.42 -4.220983876e-01 3.44 -4.072300570e-01 3.46 -3.928810488e-01 3.48 -3.790339178e-01 3.50 -3.656717186e-01 3.52 -3.522720098e-01 3.54 -3.323944984e-01 3.56 -2.869099649e-01 3.58 -1.747531214e-01 3.60 -1.046140526e-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