# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2023-05-19 r C C C Fe Fe Fe 0.02 -3.412324923e+07 -4.545785978e+06 3.997209936e+05 0.04 -3.279086857e+07 -4.368290182e+06 1.680749572e+05 0.06 -3.150494200e+07 -4.196982935e+06 9.591119241e+04 0.08 -3.026404582e+07 -4.031674570e+06 6.237869674e+04 0.10 -2.906679403e+07 -3.872180443e+06 4.369223980e+04 0.12 -2.791183724e+07 -3.718320786e+06 3.211027404e+04 0.14 -2.679786209e+07 -3.569920636e+06 2.440961816e+04 0.16 -2.572359031e+07 -3.426809699e+06 1.902855384e+04 0.18 -2.468777789e+07 -3.288822249e+06 1.512685215e+04 0.20 -2.368921446e+07 -3.155797037e+06 1.221610297e+04 0.22 -2.272672245e+07 -3.027577189e+06 9.994969135e+03 0.24 -2.179915633e+07 -2.904010097e+06 8.268548384e+03 0.26 -2.090540190e+07 -2.784947327e+06 6.905883726e+03 0.28 -2.004437559e+07 -2.670244524e+06 5.816192926e+03 0.30 -1.921502366e+07 -2.559761309e+06 4.934891355e+03 0.32 -1.841632172e+07 -2.453361215e+06 4.215020592e+03 0.34 -1.764727380e+07 -2.350911558e+06 3.621800218e+03 0.36 -1.690691190e+07 -2.252283379e+06 3.129056474e+03 0.38 -1.619429513e+07 -2.157351333e+06 2.716818087e+03 0.40 -1.550850925e+07 -2.065993627e+06 2.369659988e+03 0.42 -1.484866597e+07 -1.978091922e+06 2.075539020e+03 0.44 -1.421390229e+07 -1.893531249e+06 1.824960902e+03 0.46 -1.360338002e+07 -1.812199945e+06 1.610374828e+03 0.48 -1.301628499e+07 -1.733989546e+06 1.425727364e+03 0.50 -1.245182665e+07 -1.658794739e+06 1.266129658e+03 0.52 -1.190923746e+07 -1.586513266e+06 1.127606389e+03 0.54 -1.138777224e+07 -1.517045861e+06 1.006904491e+03 0.56 -1.088670772e+07 -1.450296166e+06 9.013460760e+02 0.58 -1.040534194e+07 -1.386170667e+06 8.087143976e+02 0.60 -9.942993755e+06 -1.324578626e+06 7.271647488e+02 0.62 -9.499002345e+06 -1.265432006e+06 6.551543524e+02 0.64 -9.072726653e+06 -1.208645407e+06 5.913868256e+02 0.66 -8.663544880e+06 -1.154135993e+06 5.347679182e+02 0.68 -8.270854085e+06 -1.101823441e+06 4.843700312e+02 0.70 -7.894069636e+06 -1.051629868e+06 4.394036177e+02 0.72 -7.532624723e+06 -1.003479765e+06 3.991940119e+02 0.74 -7.185969980e+06 -9.572999438e+05 3.631625636e+02 0.76 -6.853572992e+06 -9.130194788e+05 3.308112046e+02 0.78 -6.534917859e+06 -8.705696426e+05 3.017097682e+02 0.80 -6.229504758e+06 -8.298838493e+05 2.754855237e+02 0.82 -5.936849544e+06 -7.908976024e+05 2.518145039e+02 0.84 -5.656483316e+06 -7.535484358e+05 2.304142906e+02 0.86 -5.387952039e+06 -7.177758641e+05 2.110379881e+02 0.88 -5.130816125e+06 -6.835213264e+05 1.934691719e+02 0.90 -4.884650082e+06 -6.507281399e+05 1.775176385e+02 0.92 -4.649042079e+06 -6.193414415e+05 1.630158177e+02 0.94 -4.423593634e+06 -5.893081465e+05 1.498157331e+02 0.96 -4.207919229e+06 -5.605768976e+05 1.377864187e+02 0.98 -4.001645958e+06 -5.330980174e+05 1.268117168e+02 1.00 -3.804413168e+06 -5.068234610e+05 1.167888030e+02 1.02 -3.615872145e+06 -4.817067740e+05 1.076294847e+02 1.04 -3.435685753e+06 -4.577030442e+05 9.925190538e+01 1.06 -3.263528165e+06 -4.347688667e+05 9.157703415e+01 1.08 -3.099084478e+06 -4.128622911e+05 8.453490522e+01 1.10 -2.942050451e+06 -3.919427881e+05 7.806353429e+01 1.12 -2.792132192e+06 -3.719712065e+05 7.210792235e+01 1.14 -2.649045855e+06 -3.529097338e+05 6.661919419e+01 1.16 -2.512517361e+06 -3.347218588e+05 6.155385201e+01 1.18 -2.382282111e+06 -3.173723329e+05 5.687312750e+01 1.20 -2.258084715e+06 -3.008271346e+05 5.254241842e+01 1.22 -2.139678720e+06 -2.850534329e+05 4.853079778e+01 1.24 -2.026826349e+06 -2.700195527e+05 4.481058542e+01 1.26 -1.919298245e+06 -2.556949405e+05 4.135697346e+01 1.28 -1.816873222e+06 -2.420501315e+05 3.814769822e+01 1.30 -1.719338020e+06 -2.290567167e+05 3.516275231e+01 1.32 -1.626487063e+06 -2.166873110e+05 3.238413160e+01 1.34 -1.538122237e+06 -2.049155231e+05 2.979561240e+01 1.36 -1.454052651e+06 -1.937159241e+05 2.738255492e+01 1.38 -1.374094424e+06 -1.830640189e+05 2.513172961e+01 1.40 -1.298070464e+06 -1.729362174e+05 2.303116349e+01 1.42 -1.225810265e+06 -1.633098058e+05 2.107000398e+01 1.44 -1.157149692e+06 -1.541629201e+05 1.923839795e+01 1.46 -1.091930789e+06 -1.454745189e+05 1.752738428e+01 1.48 -1.030001580e+06 -1.372243579e+05 1.592879819e+01 1.50 -9.712158814e+05 -1.293929639e+05 1.443518603e+01 1.52 -9.154331140e+05 -1.219616108e+05 1.303972924e+01 1.54 -8.625181251e+05 -1.149122953e+05 1.173617652e+01 1.56 -8.123410119e+05 -1.082277134e+05 1.051878325e+01 1.58 -7.647769501e+05 -1.018912378e+05 9.382257364e+00 1.60 -7.197060279e+05 -9.588689512e+04 8.321711003e+00 1.62 -6.770130828e+05 -9.019934405e+04 7.332617391e+00 1.64 -6.365875451e+05 -8.481385499e+04 6.410772326e+00 1.66 -5.983232837e+05 -7.971628970e+04 5.552259890e+00 1.68 -5.621184552e+05 -7.489308079e+04 4.753421942e+00 1.70 -5.278753609e+05 -7.033121283e+04 4.010831058e+00 1.72 -4.955003033e+05 -6.601820344e+04 3.321266569e+00 1.74 -4.649034489e+05 -6.194208496e+04 2.681693442e+00 1.76 -4.359986957e+05 -5.809138688e+04 2.089243724e+00 1.78 -4.087035412e+05 -5.445511824e+04 1.541200321e+00 1.80 -3.829389574e+05 -5.102275093e+04 1.034982910e+00 1.82 -3.586292675e+05 -4.778420330e+04 5.681357629e-01 1.84 -3.357020264e+05 -4.472982426e+04 1.383173187e-01 1.86 -3.140879053e+05 -4.185037783e+04 -2.567086800e-01 1.88 -2.937205783e+05 -3.913702815e+04 -6.190806443e-01 1.90 -2.745366145e+05 -3.658132495e+04 -9.508453459e-01 1.92 -2.564753704e+05 -3.417518939e+04 -1.253963019e+00 1.94 -2.394788881e+05 -3.191090035e+04 -1.530311497e+00 1.96 -2.234917946e+05 -2.978107573e+04 -1.779347745e+00 1.98 -2.084612056e+05 -2.777863898e+04 -1.988986830e+00 2.00 -1.943366311e+05 -2.589685978e+04 -2.158372161e+00 2.02 -1.810698848e+05 -2.412931925e+04 -2.288553722e+00 2.04 -1.686149951e+05 -2.246989289e+04 -2.380191173e+00 2.06 -1.569281203e+05 -2.091274577e+04 -2.437219926e+00 2.08 -1.459674650e+05 -1.945234967e+04 -2.482169730e+00 2.10 -1.356932004e+05 -1.808340530e+04 -2.519311079e+00 2.12 -1.260673861e+05 -1.680085813e+04 -2.549176523e+00 2.14 -1.170538952e+05 -1.559989538e+04 -2.572387117e+00 2.16 -1.086183411e+05 -1.447593605e+04 -2.589555063e+00 2.18 -1.007280073e+05 -1.342462156e+04 -2.601245546e+00 2.20 -9.335177899e+04 -1.244180653e+04 -2.607972693e+00 2.22 -8.646007739e+04 -1.152355013e+04 -2.610196378e+00 2.24 -8.002479555e+04 -1.066610743e+04 -2.608320051e+00 2.26 -7.401923716e+04 -9.865921333e+03 -2.602689712e+00 2.28 -6.841805695e+04 -9.119614715e+03 -2.593594020e+00 2.30 -6.319720303e+04 -8.423982778e+03 -2.581265465e+00 2.32 -5.833386136e+04 -7.775985706e+03 -2.565957191e+00 2.34 -5.380640231e+04 -7.172741500e+03 -2.548169964e+00 2.36 -4.959432888e+04 -6.611518947e+03 -2.528430430e+00 2.38 -4.567822679e+04 -6.089730841e+03 -2.507218632e+00 2.40 -4.203971622e+04 -5.604927458e+03 -2.484969475e+00 2.42 -3.866140562e+04 -5.154790669e+03 -2.461990415e+00 2.44 -3.552684680e+04 -4.737128824e+03 -2.438228957e+00 2.46 -3.262049213e+04 -4.349870439e+03 -2.413546455e+00 2.48 -2.992765268e+04 -3.991058428e+03 -2.387804333e+00 2.50 -2.743445851e+04 -3.658844800e+03 -2.360864083e+00 2.52 -2.512782021e+04 -3.351485561e+03 -2.332628699e+00 2.54 -2.299539183e+04 -3.067335706e+03 -2.303166936e+00 2.56 -2.102553537e+04 -2.804844623e+03 -2.272589067e+00 2.58 -1.920728653e+04 -2.562551621e+03 -2.241005456e+00 2.60 -1.753032192e+04 -2.339081435e+03 -2.208526568e+00 2.62 -1.598492748e+04 -2.133140042e+03 -2.175255613e+00 2.64 -1.456196813e+04 -1.943510564e+03 -2.141266421e+00 2.66 -1.325285868e+04 -1.769049371e+03 -2.106625572e+00 2.68 -1.204953604e+04 -1.608682387e+03 -2.071399792e+00 2.70 -1.094443230e+04 -1.461401455e+03 -2.035655965e+00 2.72 -9.930449216e+03 -1.326260840e+03 -1.999461145e+00 2.74 -9.000933556e+03 -1.202373870e+03 -1.962882567e+00 2.76 -8.149653557e+03 -1.088909788e+03 -1.925987665e+00 2.78 -7.370776483e+03 -9.850910286e+02 -1.888844092e+00 2.80 -6.658847005e+03 -8.901904811e+02 -1.851519744e+00 2.82 -6.008766597e+03 -8.035287115e+02 -1.814075478e+00 2.84 -5.415773895e+03 -7.244713791e+02 -1.776543254e+00 2.86 -4.875425784e+03 -6.524266799e+02 -1.738948051e+00 2.88 -4.383579516e+03 -5.868428954e+02 -1.701315191e+00 2.90 -3.936375550e+03 -5.272060438e+02 -1.663670381e+00 2.92 -3.530221176e+03 -4.730376670e+02 -1.626039747e+00 2.94 -3.161774936e+03 -4.238927477e+02 -1.588449881e+00 2.96 -2.827931792e+03 -3.793577417e+02 -1.550927902e+00 2.98 -2.525808994e+03 -3.390487038e+02 -1.513501499e+00 3.00 -2.252732602e+03 -3.026095003e+02 -1.476198976e+00 3.02 -2.006224712e+03 -2.697101125e+02 -1.439046272e+00 3.04 -1.783991327e+03 -2.400450217e+02 -1.402057916e+00 3.06 -1.583910766e+03 -2.133316675e+02 -1.365246345e+00 3.08 -1.404022744e+03 -1.893089920e+02 -1.328624982e+00 3.10 -1.242517971e+03 -1.677359824e+02 -1.292208125e+00 3.12 -1.097728309e+03 -1.483901437e+02 -1.256011371e+00 3.14 -9.681174442e+02 -1.310666381e+02 -1.220052110e+00 3.16 -8.522720740e+02 -1.155772150e+02 -1.184348566e+00 3.18 -7.488935522e+02 -1.017489131e+02 -1.148920953e+00 3.20 -6.567900057e+02 -8.942300093e+01 -1.113792147e+00 3.22 -5.748689033e+02 -7.845397586e+01 -1.078982032e+00 3.24 -5.021300213e+02 -6.870861491e+01 -1.044501047e+00 3.26 -4.376588395e+02 -6.006510104e+01 -1.010353423e+00 3.28 -3.806202992e+02 -5.241220988e+01 -9.765469292e-01 3.30 -3.302529500e+02 -4.564851614e+01 -9.430855317e-01 3.32 -2.858634378e+02 -3.968167638e+01 -9.099784961e-01 3.34 -2.468213313e+02 -3.442771604e+01 -8.772277144e-01 3.36 -2.125542707e+02 -2.981041864e+01 -8.448466504e-01 3.38 -1.825434142e+02 -2.576066709e+01 -8.128325805e-01 3.40 -1.563191906e+02 -2.221594454e+01 -7.812021306e-01 3.42 -1.334573130e+02 -1.911973926e+01 -7.499571473e-01 3.44 -1.135750586e+02 -1.642107186e+01 -7.190968634e-01 3.46 -9.632780609e+01 -1.407410531e+01 -6.886559151e-01 3.48 -8.140580297e+01 -1.203752903e+01 -6.586056010e-01 3.50 -6.853115252e+01 -1.027433765e+01 -6.289498975e-01 3.52 -5.745502442e+01 -8.751521450e+00 -5.997594804e-01 3.54 -4.795505885e+01 -7.439152643e+00 -5.708729222e-01 3.56 -3.983296007e+01 -6.309874334e+00 -5.417919534e-01 3.58 -3.291227339e+01 -5.341724140e+00 -5.133424589e-01 3.60 -2.703632637e+01 -4.515144418e+00 -4.862273905e-01 3.62 -2.206633288e+01 -3.812598880e+00 -4.609542202e-01 3.64 -1.787964455e+01 -3.219140607e+00 -4.382532359e-01 3.66 -1.436814353e+01 -2.717054714e+00 -4.163452548e-01 3.68 -1.143676570e+01 -2.290186954e+00 -3.933560265e-01 3.70 -9.002150288e+00 -1.925395498e+00 -3.681857519e-01 3.72 -6.991402134e+00 -1.612043772e+00 -3.403266880e-01 3.74 -5.340962518e+00 -1.341563056e+00 -3.097102227e-01 3.76 -3.995582182e+00 -1.106804821e+00 -2.764346619e-01 3.78 -2.907385966e+00 -9.033644548e-01 -2.415370266e-01 3.80 -2.035026031e+00 -7.286695869e-01 -2.065673017e-01 3.82 -1.342914868e+00 -5.800251656e-01 -1.726086041e-01 3.84 -8.005336266e-01 -4.547106744e-01 -1.404004323e-01 3.86 -3.818097215e-01 -3.500676325e-01 -1.104071390e-01 3.88 -6.455768069e-02 -2.635623590e-01 -8.288362536e-02 3.90 1.700208283e-01 -1.928284115e-01 -5.793345041e-02 3.92 3.377833703e-01 -1.356923522e-01 -3.555425075e-02 3.94 4.520438184e-01 -9.018624937e-02 -1.567259180e-02 3.96 5.239241951e-01 -5.454981908e-02 1.829912859e-03 3.98 5.626655611e-01 -2.722475456e-02 1.709755258e-02 4.00 5.759017202e-01 -6.843365671e-03 3.028714247e-02 4.02 5.698990390e-01 7.786576661e-03 4.155907424e-02 4.04 5.497658935e-01 1.769931894e-02 5.107176120e-02 4.06 5.196347103e-01 2.378965577e-02 5.897858942e-02 4.08 4.828195273e-01 2.683156548e-02 6.542666287e-02 4.10 4.419515708e-01 2.749614981e-02 7.055673824e-02 4.12 3.990955133e-01 2.636838252e-02 7.450389671e-02 4.14 3.558484938e-01 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