# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = Fe2Nb # 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 3.604689890e+02 0.88 3.385171142e+02 0.90 3.178185118e+02 0.92 2.983037429e+02 0.94 2.799071536e+02 0.96 2.625666713e+02 0.98 2.462236112e+02 1.00 2.308224934e+02 1.02 2.163108694e+02 1.04 2.026391590e+02 1.06 1.897604944e+02 1.08 1.776305741e+02 1.10 1.662075236e+02 1.12 1.554517641e+02 1.14 1.453258884e+02 1.16 1.357945428e+02 1.18 1.268243158e+02 1.20 1.183836332e+02 1.22 1.104426576e+02 1.24 1.029731949e+02 1.26 9.594860433e+01 1.28 8.934371435e+01 1.30 8.313474271e+01 1.32 7.729922079e+01 1.34 7.181592207e+01 1.36 6.666479451e+01 1.38 6.182689649e+01 1.40 5.728433626e+01 1.42 5.302021467e+01 1.44 4.901857095e+01 1.46 4.526433148e+01 1.48 4.174326125e+01 1.50 3.844191806e+01 1.52 3.534760908e+01 1.54 3.244834985e+01 1.56 2.973282545e+01 1.58 2.719035382e+01 1.60 2.481085103e+01 1.62 2.258479845e+01 1.64 2.050321169e+01 1.66 1.855761130e+01 1.68 1.673999492e+01 1.70 1.504281109e+01 1.72 1.345893439e+01 1.74 1.198164199e+01 1.76 1.060459143e+01 1.78 9.321799664e+00 1.80 8.127623178e+00 1.82 7.016739271e+00 1.84 5.984128301e+00 1.86 5.025056920e+00 1.88 4.135062232e+00 1.90 3.309936803e+00 1.92 2.545714506e+00 1.94 1.838657133e+00 1.96 1.185241740e+00 1.98 5.821486967e-01 2.00 2.625037498e-02 2.02 -4.853995240e-01 2.04 -9.555760599e-01 2.06 -1.386892594e+00 2.08 -1.781809799e+00 2.10 -2.142644172e+00 2.12 -2.471576080e+00 2.14 -2.770657353e+00 2.16 -3.041818465e+00 2.18 -3.286875313e+00 2.20 -3.507535618e+00 2.22 -3.705404973e+00 2.24 -3.881992551e+00 2.26 -4.038716880e+00 2.28 -4.176937421e+00 2.30 -4.297935984e+00 2.32 -4.402739724e+00 2.34 -4.492539569e+00 2.36 -4.568369388e+00 2.38 -4.631198588e+00 2.40 -4.681935714e+00 2.42 -4.721431849e+00 2.44 -4.750483822e+00 2.46 -4.769837238e+00 2.48 -4.780189344e+00 2.50 -4.782191733e+00 2.52 -4.776452911e+00 2.54 -4.763540722e+00 2.56 -4.743984660e+00 2.58 -4.718278057e+00 2.60 -4.686880184e+00 2.62 -4.650218251e+00 2.64 -4.608689346e+00 2.66 -4.562662302e+00 2.68 -4.512479517e+00 2.70 -4.458458750e+00 2.72 -4.400894894e+00 2.74 -4.340061749e+00 2.76 -4.276213785e+00 2.78 -4.209556288e+00 2.80 -4.140107867e+00 2.82 -4.068263732e+00 2.84 -3.994598775e+00 2.86 -3.918968196e+00 2.88 -3.841551547e+00 2.90 -3.762523505e+00 2.92 -3.682056288e+00 2.94 -3.600322127e+00 2.96 -3.517495747e+00 2.98 -3.433756792e+00 3.00 -3.349292096e+00 3.02 -3.264297706e+00 3.04 -3.178980498e+00 3.06 -3.093559252e+00 3.08 -3.008265014e+00 3.10 -2.923340585e+00 3.12 -2.839039005e+00 3.14 -2.755620923e+00 3.16 -2.673350823e+00 3.18 -2.592492154e+00 3.20 -2.513301496e+00 3.22 -2.436022039e+00 3.24 -2.360876699e+00 3.26 -2.288061328e+00 3.28 -2.217738490e+00 3.30 -2.150032282e+00 3.32 -2.085024642e+00 3.34 -2.022753480e+00 3.36 -1.963212807e+00 3.38 -1.906354909e+00 3.40 -1.852094404e+00 3.42 -1.800313886e+00 3.44 -1.750870731e+00 3.46 -1.703604559e+00 3.48 -1.658344825e+00 3.50 -1.614918053e+00 3.52 -1.573154262e+00 3.54 -1.532892288e+00 3.56 -1.493983787e+00 3.58 -1.456295850e+00 3.60 -1.419712280e+00 3.62 -1.384133687e+00 3.64 -1.349476608e+00 3.66 -1.315671930e+00 3.68 -1.282662882e+00 3.70 -1.250402848e+00 3.72 -1.218853216e+00 3.74 -1.187981418e+00 3.76 -1.157759257e+00 3.78 -1.128161560e+00 3.80 -1.099165160e+00 3.82 -1.070748164e+00 3.84 -1.042889465e+00 3.86 -1.015568425e+00 3.88 -9.887647030e-01 3.90 -9.624579005e-01 3.92 -9.356448977e-01 3.94 -8.997762343e-01 3.96 -8.404669902e-01 3.98 -7.710039777e-01 4.00 -7.469689059e-01 4.02 -7.256621195e-01 4.04 -7.046526008e-01 4.06 -6.839239246e-01 4.08 -6.634599886e-01 4.10 -6.432450781e-01 4.12 -6.232639398e-01 4.14 -6.035018657e-01 4.16 -5.839447894e-01 4.18 -5.645793965e-01 4.20 -5.453932499e-01 4.22 -5.263749346e-01 4.24 -5.075142212e-01 4.26 -4.888022525e-01 4.28 -4.702317533e-01 4.30 -4.517972666e-01 4.32 -4.334954160e-01 4.34 -4.153251939e-01 4.36 -3.972882758e-01 4.38 -3.793893558e-01 4.40 -3.616364987e-01 4.42 -3.440414979e-01 4.44 -3.266202295e-01 4.46 -3.093929803e-01 4.48 -2.923847309e-01 4.50 -2.756253620e-01 4.52 -2.584647929e-01 4.54 -2.328586461e-01 4.56 -1.809878801e-01 4.58 -8.879650702e-02 4.60 -6.846874611e-23 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