# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2012--Proville-L-Rodney-D-Marinica-M-C--Fe # implementation = 2012--Proville-L--Fe--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 2022-05-24 r Fe Fe 0.02 3.997209936e+05 0.04 1.680749572e+05 0.06 9.591119241e+04 0.08 6.237869674e+04 0.10 4.369223980e+04 0.12 3.211027404e+04 0.14 2.440961816e+04 0.16 1.902855384e+04 0.18 1.512685215e+04 0.20 1.221610297e+04 0.22 9.994969135e+03 0.24 8.268548384e+03 0.26 6.905883726e+03 0.28 5.816192926e+03 0.30 4.934891355e+03 0.32 4.215020592e+03 0.34 3.621800218e+03 0.36 3.129056474e+03 0.38 2.716818087e+03 0.40 2.369659988e+03 0.42 2.075539020e+03 0.44 1.824960902e+03 0.46 1.610374828e+03 0.48 1.425727364e+03 0.50 1.266129658e+03 0.52 1.127606389e+03 0.54 1.006904491e+03 0.56 9.013460760e+02 0.58 8.087143976e+02 0.60 7.271647488e+02 0.62 6.551543524e+02 0.64 5.913868256e+02 0.66 5.347679182e+02 0.68 4.843700312e+02 0.70 4.394036177e+02 0.72 3.991940119e+02 0.74 3.631625636e+02 0.76 3.308112046e+02 0.78 3.017097682e+02 0.80 2.754855237e+02 0.82 2.518145039e+02 0.84 2.304142906e+02 0.86 2.110379881e+02 0.88 1.934691719e+02 0.90 1.775176385e+02 0.92 1.630158177e+02 0.94 1.498157331e+02 0.96 1.377864187e+02 0.98 1.268117168e+02 1.00 1.167888053e+02 1.02 1.076294847e+02 1.04 9.925190538e+01 1.06 9.157703415e+01 1.08 8.453490522e+01 1.10 7.806353429e+01 1.12 7.210792235e+01 1.14 6.661919419e+01 1.16 6.155385201e+01 1.18 5.687312750e+01 1.20 5.254241842e+01 1.22 4.853079778e+01 1.24 4.481058542e+01 1.26 4.135697346e+01 1.28 3.814769822e+01 1.30 3.516275231e+01 1.32 3.238413160e+01 1.34 2.979561240e+01 1.36 2.738255492e+01 1.38 2.513172961e+01 1.40 2.303116349e+01 1.42 2.107000398e+01 1.44 1.923839795e+01 1.46 1.752738428e+01 1.48 1.592879819e+01 1.50 1.443518603e+01 1.52 1.303972924e+01 1.54 1.173617652e+01 1.56 1.051878325e+01 1.58 9.382257364e+00 1.60 8.321711003e+00 1.62 7.332617391e+00 1.64 6.410772326e+00 1.66 5.552259890e+00 1.68 4.753421942e+00 1.70 4.010831058e+00 1.72 3.321266569e+00 1.74 2.681693442e+00 1.76 2.089243724e+00 1.78 1.541200321e+00 1.80 1.034982910e+00 1.82 5.681357630e-01 1.84 1.383173188e-01 1.86 -2.567086799e-01 1.88 -6.190806443e-01 1.90 -9.508453458e-01 1.92 -1.253963019e+00 1.94 -1.530311497e+00 1.96 -1.782326058e+00 1.98 -2.015277250e+00 2.00 -2.230544720e+00 2.02 -2.321630180e+00 2.04 -2.383908152e+00 2.06 -2.437219925e+00 2.08 -2.482169730e+00 2.10 -2.519311079e+00 2.12 -2.549176523e+00 2.14 -2.572387117e+00 2.16 -2.589555063e+00 2.18 -2.601245546e+00 2.20 -2.607972693e+00 2.22 -2.610196377e+00 2.24 -2.608320051e+00 2.26 -2.602689712e+00 2.28 -2.593594020e+00 2.30 -2.581265465e+00 2.32 -2.565957191e+00 2.34 -2.548169964e+00 2.36 -2.528430429e+00 2.38 -2.507218631e+00 2.40 -2.484969475e+00 2.42 -2.461990415e+00 2.44 -2.438228956e+00 2.46 -2.413546454e+00 2.48 -2.387804332e+00 2.50 -2.360864083e+00 2.52 -2.332628698e+00 2.54 -2.303166936e+00 2.56 -2.272589066e+00 2.58 -2.241005453e+00 2.60 -2.208526567e+00 2.62 -2.175255613e+00 2.64 -2.141266418e+00 2.66 -2.106625568e+00 2.68 -2.071399790e+00 2.70 -2.035655965e+00 2.72 -1.999461145e+00 2.74 -1.962882564e+00 2.76 -1.925987660e+00 2.78 -1.888844086e+00 2.80 -1.851519735e+00 2.82 -1.814075468e+00 2.84 -1.776543242e+00 2.86 -1.738948037e+00 2.88 -1.701315176e+00 2.90 -1.663670367e+00 2.92 -1.626039737e+00 2.94 -1.588449880e+00 2.96 -1.550927903e+00 2.98 -1.513501485e+00 3.00 -1.476198937e+00 3.02 -1.439046224e+00 3.04 -1.402057901e+00 3.06 -1.365246345e+00 3.08 -1.328624911e+00 3.10 -1.292208040e+00 3.12 -1.256011393e+00 3.14 -1.220052003e+00 3.16 -1.184348433e+00 3.18 -1.148920978e+00 3.20 -1.113791873e+00 3.22 -1.078982127e+00 3.24 -1.044500714e+00 3.26 -1.010353506e+00 3.28 -9.765464982e-01 3.30 -9.430858157e-01 3.32 -9.099777245e-01 3.34 -8.772286394e-01 3.36 -8.448451347e-01 3.38 -8.128339559e-01 3.40 -7.812020324e-01 3.42 -7.499564918e-01 3.44 -7.191046756e-01 3.46 -6.886541570e-01 3.48 -6.586127609e-01 3.50 -6.289885862e-01 3.52 -5.997900313e-01 3.54 -5.710258227e-01 3.56 -5.427050485e-01 3.58 -5.148371951e-01 3.60 -4.874321917e-01 3.62 -4.604976154e-01 3.64 -4.340302160e-01 3.66 -4.080245185e-01 3.68 -3.824757471e-01 3.70 -3.573799206e-01 3.72 -3.327339652e-01 3.74 -3.085358486e-01 3.76 -2.847847426e-01 3.78 -2.614812179e-01 3.80 -2.386274821e-01 3.82 -2.162351139e-01 3.84 -1.943477588e-01 3.86 -1.730192180e-01 3.88 -1.523065247e-01 3.90 -1.322705842e-01 3.92 -1.129769173e-01 3.94 -9.449657154e-02 3.96 -7.690701993e-02 3.98 -6.029321374e-02 4.00 -4.474799359e-02 4.02 -3.037288643e-02 4.04 -1.727494410e-02 4.06 -5.563963596e-03 4.08 4.665120158e-03 4.10 1.339274113e-02 4.12 2.057431746e-02 4.14 2.589198165e-02 4.16 2.946768960e-02 4.18 3.179916025e-02 4.20 3.335618544e-02 4.22 3.445803419e-02 4.24 3.524522714e-02 4.26 3.579510831e-02 4.28 3.616957808e-02 4.30 3.641810179e-02 4.32 3.658855297e-02 4.34 3.671020318e-02 4.36 3.674843363e-02 4.38 3.668185177e-02 4.40 3.650505201e-02 4.42 3.621878027e-02 4.44 3.580592406e-02 4.46 3.525130671e-02 4.48 3.454724667e-02 4.50 3.369210592e-02 4.52 3.268905329e-02 4.54 3.154501914e-02 4.56 3.026981958e-02 4.58 2.887543010e-02 4.60 2.737539002e-02 4.62 2.578510404e-02 4.64 2.412380847e-02 4.66 2.241192257e-02 4.68 2.067003774e-02 4.70 1.891874992e-02 4.72 1.717854150e-02 4.74 1.546970400e-02 4.76 1.381229299e-02 4.78 1.222610853e-02 4.80 1.073069480e-02 4.82 9.341900814e-03 4.84 8.061544679e-03 4.86 6.887801543e-03 4.88 5.818688356e-03 4.90 4.852096018e-03 4.92 3.985819950e-03 4.94 3.217587677e-03 4.96 2.545082357e-03 4.98 1.965961595e-03 5.00 1.477871073e-03 5.02 1.077368012e-03 5.04 7.566699895e-04 5.06 5.069097781e-04 5.08 3.192201518e-04 5.10 1.847338842e-04 5.12 9.458374869e-05 5.14 3.990251898e-05 5.16 1.182296859e-05 5.18 1.477871073e-06 5.20 -2.437120675e-15 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 6.02 0.000000000e+00 6.04 0.000000000e+00 6.06 0.000000000e+00 6.08 0.000000000e+00 6.10 0.000000000e+00 6.12 0.000000000e+00 6.14 0.000000000e+00 6.16 0.000000000e+00 6.18 0.000000000e+00 6.20 0.000000000e+00 6.22 0.000000000e+00 6.24 0.000000000e+00 6.26 0.000000000e+00 6.28 0.000000000e+00 6.30 0.000000000e+00 6.32 0.000000000e+00 6.34 0.000000000e+00 6.36 0.000000000e+00 6.38 0.000000000e+00 6.40 0.000000000e+00 6.42 0.000000000e+00 6.44 0.000000000e+00 6.46 0.000000000e+00 6.48 0.000000000e+00 6.50 0.000000000e+00 6.52 0.000000000e+00 6.54 0.000000000e+00 6.56 0.000000000e+00 6.58 0.000000000e+00 6.60 0.000000000e+00 6.62 0.000000000e+00 6.64 0.000000000e+00 6.66 0.000000000e+00 6.68 0.000000000e+00 6.70 0.000000000e+00 6.72 0.000000000e+00 6.74 0.000000000e+00 6.76 0.000000000e+00 6.78 0.000000000e+00 6.80 0.000000000e+00 6.82 0.000000000e+00 6.84 0.000000000e+00 6.86 0.000000000e+00 6.88 0.000000000e+00 6.90 0.000000000e+00 6.92 0.000000000e+00 6.94 0.000000000e+00 6.96 0.000000000e+00 6.98 0.000000000e+00 7.00 0.000000000e+00 7.02 0.000000000e+00 7.04 0.000000000e+00 7.06 0.000000000e+00 7.08 0.000000000e+00 7.10 0.000000000e+00 7.12 0.000000000e+00 7.14 0.000000000e+00 7.16 0.000000000e+00 7.18 0.000000000e+00 7.20 0.000000000e+00 7.22 0.000000000e+00 7.24 0.000000000e+00 7.26 0.000000000e+00 7.28 0.000000000e+00 7.30 0.000000000e+00 7.32 0.000000000e+00 7.34 0.000000000e+00 7.36 0.000000000e+00 7.38 0.000000000e+00 7.40 0.000000000e+00 7.42 0.000000000e+00 7.44 0.000000000e+00 7.46 0.000000000e+00 7.48 0.000000000e+00 7.50 0.000000000e+00 7.52 0.000000000e+00 7.54 0.000000000e+00 7.56 0.000000000e+00 7.58 0.000000000e+00 7.60 0.000000000e+00 7.62 0.000000000e+00 7.64 0.000000000e+00 7.66 0.000000000e+00 7.68 0.000000000e+00 7.70 0.000000000e+00 7.72 0.000000000e+00 7.74 0.000000000e+00 7.76 0.000000000e+00 7.78 0.000000000e+00 7.80 0.000000000e+00 7.82 0.000000000e+00 7.84 0.000000000e+00 7.86 0.000000000e+00 7.88 0.000000000e+00 7.90 0.000000000e+00 7.92 0.000000000e+00 7.94 0.000000000e+00 7.96 0.000000000e+00 7.98 0.000000000e+00 8.00 0.000000000e+00 8.02 0.000000000e+00 8.04 0.000000000e+00 8.06 0.000000000e+00 8.08 0.000000000e+00 8.10 0.000000000e+00 8.12 0.000000000e+00 8.14 0.000000000e+00 8.16 0.000000000e+00 8.18 0.000000000e+00 8.20 0.000000000e+00 8.22 0.000000000e+00 8.24 0.000000000e+00 8.26 0.000000000e+00 8.28 0.000000000e+00 8.30 0.000000000e+00 8.32 0.000000000e+00 8.34 0.000000000e+00 8.36 0.000000000e+00 8.38 0.000000000e+00 8.40 0.000000000e+00 8.42 0.000000000e+00 8.44 0.000000000e+00 8.46 0.000000000e+00 8.48 0.000000000e+00 8.50 0.000000000e+00 8.52 0.000000000e+00 8.54 0.000000000e+00 8.56 0.000000000e+00 8.58 0.000000000e+00 8.60 0.000000000e+00 8.62 0.000000000e+00 8.64 0.000000000e+00 8.66 0.000000000e+00 8.68 0.000000000e+00 8.70 0.000000000e+00 8.72 0.000000000e+00 8.74 0.000000000e+00 8.76 0.000000000e+00 8.78 0.000000000e+00 8.80 0.000000000e+00 8.82 0.000000000e+00 8.84 0.000000000e+00 8.86 0.000000000e+00 8.88 0.000000000e+00 8.90 0.000000000e+00 8.92 0.000000000e+00 8.94 0.000000000e+00 8.96 0.000000000e+00 8.98 0.000000000e+00 9.00 0.000000000e+00 9.02 0.000000000e+00 9.04 0.000000000e+00 9.06 0.000000000e+00 9.08 0.000000000e+00 9.10 0.000000000e+00 9.12 0.000000000e+00 9.14 0.000000000e+00 9.16 0.000000000e+00 9.18 0.000000000e+00 9.20 0.000000000e+00 9.22 0.000000000e+00 9.24 0.000000000e+00 9.26 0.000000000e+00 9.28 0.000000000e+00 9.30 0.000000000e+00 9.32 0.000000000e+00 9.34 0.000000000e+00 9.36 0.000000000e+00 9.38 0.000000000e+00 9.40 0.000000000e+00 9.42 0.000000000e+00 9.44 0.000000000e+00 9.46 0.000000000e+00 9.48 0.000000000e+00 9.50 0.000000000e+00 9.52 0.000000000e+00 9.54 0.000000000e+00 9.56 0.000000000e+00 9.58 0.000000000e+00 9.60 0.000000000e+00 9.62 0.000000000e+00 9.64 0.000000000e+00 9.66 0.000000000e+00 9.68 0.000000000e+00 9.70 0.000000000e+00 9.72 0.000000000e+00 9.74 0.000000000e+00 9.76 0.000000000e+00 9.78 0.000000000e+00 9.80 0.000000000e+00 9.82 0.000000000e+00 9.84 0.000000000e+00 9.86 0.000000000e+00 9.88 0.000000000e+00 9.90 0.000000000e+00 9.92 0.000000000e+00 9.94 0.000000000e+00 9.96 0.000000000e+00 9.98 0.000000000e+00 10.00 0.000000000e+00