# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P # implementation = 2012--Ko-W-S--Fe-P--LAMMPS--ipr1 # composition = FeP2 # 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 3.925483193e+02 0.86 3.659200799e+02 0.88 3.409864525e+02 0.90 3.176433955e+02 0.92 2.957931052e+02 0.94 2.753436484e+02 0.96 2.562086163e+02 0.98 2.383067986e+02 1.00 2.215618760e+02 1.02 2.059021318e+02 1.04 1.912601788e+02 1.06 1.775727034e+02 1.08 1.647802236e+02 1.10 1.528268623e+02 1.12 1.416601324e+02 1.14 1.312307359e+02 1.16 1.214923735e+02 1.18 1.124015667e+02 1.20 1.039174886e+02 1.22 9.600180647e+01 1.24 8.861853224e+01 1.26 8.173388231e+01 1.28 7.531614556e+01 1.30 6.933555909e+01 1.32 6.376419127e+01 1.34 5.857583169e+01 1.36 5.374588766e+01 1.38 4.925128677e+01 1.40 4.507038518e+01 1.42 4.118288146e+01 1.44 3.756973541e+01 1.46 3.421309172e+01 1.48 3.109620827e+01 1.50 2.820338851e+01 1.52 2.551991801e+01 1.54 2.303200472e+01 1.56 2.072672279e+01 1.58 1.859195978e+01 1.60 1.661636697e+01 1.62 1.478931268e+01 1.64 1.310083836e+01 1.66 1.154161734e+01 1.68 1.010291600e+01 1.70 8.776557327e+00 1.72 7.554886651e+00 1.74 6.430739397e+00 1.76 5.397410831e+00 1.78 4.448627615e+00 1.80 3.578521068e+00 1.82 2.781602055e+00 1.84 2.052737392e+00 1.86 1.387127678e+00 1.88 7.802864732e-01 1.90 2.280207468e-01 1.92 -2.735874959e-01 1.94 -7.281984590e-01 1.96 -1.139230757e+00 1.98 -1.509876621e+00 2.00 -1.843116178e+00 2.02 -2.141730856e+00 2.04 -2.408315968e+00 2.06 -2.645292525e+00 2.08 -2.854918317e+00 2.10 -3.039298317e+00 2.12 -3.200394446e+00 2.14 -3.340034726e+00 2.16 -3.459921877e+00 2.18 -3.561641374e+00 2.20 -3.646669010e+00 2.22 -3.716377984e+00 2.24 -3.772045553e+00 2.26 -3.814859264e+00 2.28 -3.845922804e+00 2.30 -3.866261474e+00 2.32 -3.876827331e+00 2.34 -3.878503997e+00 2.36 -3.872111178e+00 2.38 -3.858408883e+00 2.40 -3.838101388e+00 2.42 -3.811840949e+00 2.44 -3.780231269e+00 2.46 -3.743830761e+00 2.48 -3.703155587e+00 2.50 -3.658682519e+00 2.52 -3.610851600e+00 2.54 -3.560068652e+00 2.56 -3.506707609e+00 2.58 -3.451112709e+00 2.60 -3.393600538e+00 2.62 -3.334461947e+00 2.64 -3.273963844e+00 2.66 -3.212350866e+00 2.68 -3.149846942e+00 2.70 -3.086656731e+00 2.72 -3.022954019e+00 2.74 -2.958837812e+00 2.76 -2.894548522e+00 2.78 -2.830327607e+00 2.80 -2.766199927e+00 2.82 -2.702280473e+00 2.84 -2.638672864e+00 2.86 -2.575470190e+00 2.88 -2.512755804e+00 2.90 -2.450604054e+00 2.92 -2.389080974e+00 2.94 -2.328244915e+00 2.96 -2.268147149e+00 2.98 -2.208832419e+00 3.00 -2.150339457e+00 3.02 -2.092701463e+00 3.04 -2.035946558e+00 3.06 -1.980098194e+00 3.08 -1.925175543e+00 3.10 -1.871193862e+00 3.12 -1.818164820e+00 3.14 -1.766096814e+00 3.16 -1.714995256e+00 3.18 -1.664862841e+00 3.20 -1.615699797e+00 3.22 -1.567504111e+00 3.24 -1.520271751e+00 3.26 -1.473996854e+00 3.28 -1.428671918e+00 3.30 -1.384287968e+00 3.32 -1.340834715e+00 3.34 -1.298300698e+00 3.36 -1.256673423e+00 3.38 -1.215939486e+00 3.40 -1.176084686e+00 3.42 -1.137094132e+00 3.44 -1.098952344e+00 3.46 -1.061643340e+00 3.48 -1.025150721e+00 3.50 -9.894577466e-01 3.52 -9.545474099e-01 3.54 -9.204025000e-01 3.56 -8.870056639e-01 3.58 -8.543394626e-01 3.60 -8.223864232e-01 3.62 -7.911290872e-01 3.64 -7.605500545e-01 3.66 -7.306320257e-01 3.68 -7.013578404e-01 3.70 -6.727105130e-01 3.72 -6.446732673e-01 3.74 -6.172295674e-01 3.76 -5.903631484e-01 3.78 -5.640580446e-01 3.80 -5.382986165e-01 3.82 -5.130651708e-01 3.84 -4.874621573e-01 3.86 -4.415445354e-01 3.88 -2.058597479e-01 3.90 -1.453182877e-01 3.92 -1.373535119e-01 3.94 -1.298006162e-01 3.96 -1.226235436e-01 3.98 -1.157922910e-01 4.00 -1.092819016e-01 4.02 -1.030715201e-01 4.04 -9.714354732e-02 4.06 -9.148291413e-02 4.08 -8.607648277e-02 4.10 -8.091257120e-02 4.12 -7.598058914e-02 4.14 -7.127076952e-02 4.16 -6.677397703e-02 4.18 -6.248157604e-02 4.20 -5.838534200e-02 4.22 -5.447740320e-02 4.24 -5.075020270e-02 4.26 -4.719647313e-02 4.28 -4.380921924e-02 4.30 -4.058170493e-02 4.32 -3.750744291e-02 4.34 -3.458018559e-02 4.36 -3.179391688e-02 4.38 -2.914284439e-02 4.40 -2.662139188e-02 4.42 -2.448748561e-02 4.44 -2.599552030e-02 4.46 -3.660852524e-02 4.48 -4.324478382e-02 4.50 -8.706288256e-23 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