# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2003--Mendelev-M-I-Han-S-Srolovitz-D-J-et-al--Fe-5 # implementation = 2003--Mendelev-M-I--Fe-5--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 5.000000000e+13 0.04 2.500000000e+13 0.06 1.666666667e+13 0.08 1.250000000e+13 0.10 1.000000000e+13 0.12 8.333333333e+12 0.14 7.142857143e+12 0.16 6.250000000e+12 0.18 5.555555556e+12 0.20 5.000000000e+12 0.22 4.545454545e+12 0.24 4.166666667e+12 0.26 3.846153846e+12 0.28 3.571428571e+12 0.30 3.333333333e+12 0.32 3.125000000e+12 0.34 2.941176471e+12 0.36 2.777777778e+12 0.38 2.631578947e+12 0.40 2.500000000e+12 0.42 2.380952381e+12 0.44 2.272727273e+12 0.46 2.173913043e+12 0.48 2.083333333e+12 0.50 1.395061729e+12 0.52 1.104174266e+03 0.54 9.841516455e+02 0.56 8.792519393e+02 0.58 7.872591470e+02 0.60 7.063292844e+02 0.62 6.349202742e+02 0.64 5.717364022e+02 0.66 5.156840662e+02 0.68 4.658362973e+02 0.70 4.214041494e+02 0.72 3.817135411e+02 0.74 3.461863840e+02 0.76 3.143251527e+02 0.78 2.857002036e+02 0.80 2.599393115e+02 0.82 2.367189929e+02 0.84 2.157572984e+02 0.86 1.968077802e+02 0.88 1.796544485e+02 0.90 1.641075166e+02 0.92 1.501853731e+02 0.94 1.378545669e+02 0.96 1.268945585e+02 0.98 1.171187388e+02 1.00 1.083686476e+02 1.02 1.005092632e+02 1.04 9.342515133e+01 1.06 8.701730596e+01 1.08 8.120054937e+01 1.10 7.590138635e+01 1.12 7.105622769e+01 1.14 6.660991537e+01 1.16 6.251449527e+01 1.18 5.872819304e+01 1.20 5.521455734e+01 1.22 5.194174200e+01 1.24 4.888190234e+01 1.26 4.601068692e+01 1.28 4.330680819e+01 1.30 4.075167876e+01 1.32 3.832910207e+01 1.34 3.602500836e+01 1.36 3.382722787e+01 1.38 3.172529464e+01 1.40 2.971027561e+01 1.42 2.777461986e+01 1.44 2.591202418e+01 1.46 2.411731156e+01 1.48 2.238631953e+01 1.50 2.071579622e+01 1.52 1.910330191e+01 1.54 1.754711477e+01 1.56 1.604613940e+01 1.58 1.459981752e+01 1.60 1.320804018e+01 1.62 1.187106147e+01 1.64 1.058941371e+01 1.66 9.363824585e+00 1.68 8.195136721e+00 1.70 7.084230636e+00 1.72 6.031951861e+00 1.74 5.039043274e+00 1.76 4.106083783e+00 1.78 3.233434271e+00 1.80 2.421191869e+00 1.82 1.669153338e+00 1.84 9.767882008e-01 1.86 3.432220719e-01 1.88 -2.327696656e-01 1.90 -7.527579625e-01 1.92 -1.218646406e+00 1.94 -1.632648412e+00 1.96 -1.992597087e+00 1.98 -2.276208887e+00 2.00 -2.489168152e+00 2.02 -2.642142751e+00 2.04 -2.745793048e+00 2.06 -2.810770858e+00 2.08 -2.847718530e+00 2.10 -2.867268039e+00 2.12 -2.878434087e+00 2.14 -2.883795588e+00 2.16 -2.884312516e+00 2.18 -2.880931031e+00 2.20 -2.874582775e+00 2.22 -2.866081465e+00 2.24 -2.855814002e+00 2.26 -2.844048284e+00 2.28 -2.831035523e+00 2.30 -2.817009829e+00 2.32 -2.802146892e+00 2.34 -2.786440823e+00 2.36 -2.769826397e+00 2.38 -2.752219365e+00 2.40 -2.733515667e+00 2.42 -2.713610896e+00 2.44 -2.692468148e+00 2.46 -2.670069219e+00 2.48 -2.646395965e+00 2.50 -2.621430301e+00 2.52 -2.595182626e+00 2.54 -2.567777101e+00 2.56 -2.539366374e+00 2.58 -2.510103154e+00 2.60 -2.480140215e+00 2.62 -2.449607011e+00 2.64 -2.418539542e+00 2.66 -2.386950490e+00 2.68 -2.354852607e+00 2.70 -2.322258714e+00 2.72 -2.289182854e+00 2.74 -2.255643741e+00 2.76 -2.221661318e+00 2.78 -2.187255602e+00 2.80 -2.152446690e+00 2.82 -2.117248516e+00 2.84 -2.081650126e+00 2.86 -2.045634404e+00 2.88 -2.009184334e+00 2.90 -1.972282988e+00 2.92 -1.934913526e+00 2.94 -1.897059232e+00 2.96 -1.858703466e+00 2.98 -1.819829733e+00 3.00 -1.780421614e+00 3.02 -1.740480575e+00 3.04 -1.700079066e+00 3.06 -1.659307380e+00 3.08 -1.618255981e+00 3.10 -1.577015493e+00 3.12 -1.535676686e+00 3.14 -1.494330501e+00 3.16 -1.453068076e+00 3.18 -1.411980752e+00 3.20 -1.371160087e+00 3.22 -1.330697694e+00 3.24 -1.290684685e+00 3.26 -1.251212155e+00 3.28 -1.212371432e+00 3.30 -1.174253925e+00 3.32 -1.136931111e+00 3.34 -1.100394695e+00 3.36 -1.064617347e+00 3.38 -1.029571485e+00 3.40 -9.952284057e-01 3.42 -9.615627561e-01 3.44 -9.285463477e-01 3.46 -8.961515457e-01 3.48 -8.643551320e-01 3.50 -8.331246012e-01 3.52 -8.024429054e-01 3.54 -7.722729913e-01 3.56 -7.425947311e-01 3.58 -7.133961808e-01 3.60 -6.845951039e-01 3.62 -6.562678994e-01 3.64 -6.279363134e-01 3.66 -5.993953837e-01 3.68 -5.721034014e-01 3.70 -5.470708016e-01 3.72 -5.253582142e-01 3.74 -5.038700439e-01 3.76 -4.795649152e-01 3.78 -4.509640105e-01 3.80 -4.177103272e-01 3.82 -3.800481122e-01 3.84 -3.403030865e-01 3.86 -3.011303680e-01 3.88 -2.642067695e-01 3.90 -2.304981361e-01 3.92 -2.004689821e-01 3.94 -1.742428825e-01 3.96 -1.517224816e-01 3.98 -1.326768247e-01 4.00 -1.168027482e-01 4.02 -1.037660663e-01 4.04 -9.322743078e-02 4.06 -8.485694061e-02 4.08 -7.834081856e-02 4.10 -7.338284803e-02 4.12 -6.970262537e-02 4.14 -6.703223125e-02 4.16 -6.511243866e-02 4.18 -6.368921053e-02 4.20 -6.251097890e-02 4.22 -6.136881136e-02 4.24 -6.022134039e-02 4.26 -5.906906750e-02 4.28 -5.791249472e-02 4.30 -5.675212360e-02 4.32 -5.558845590e-02 4.34 -5.442199369e-02 4.36 -5.325323824e-02 4.38 -5.208269180e-02 4.40 -5.091085582e-02 4.42 -4.973823203e-02 4.44 -4.856532250e-02 4.46 -4.739262869e-02 4.48 -4.622065251e-02 4.50 -4.504989580e-02 4.52 -4.388086005e-02 4.54 -4.271404730e-02 4.56 -4.154995910e-02 4.58 -4.038909748e-02 4.60 -3.923196383e-02 4.62 -3.807906030e-02 4.64 -3.693088845e-02 4.66 -3.578795009e-02 4.68 -3.465074680e-02 4.70 -3.351978076e-02 4.72 -3.239560777e-02 4.74 -3.127900190e-02 4.76 -3.017079138e-02 4.78 -2.907180449e-02 4.80 -2.798286950e-02 4.82 -2.690481484e-02 4.84 -2.583846860e-02 4.86 -2.478465940e-02 4.88 -2.374421526e-02 4.90 -2.271796444e-02 4.92 -2.170673540e-02 4.94 -2.071135643e-02 4.96 -1.973265571e-02 4.98 -1.877146170e-02 5.00 -1.782860258e-02 5.02 -1.690490670e-02 5.04 -1.600120230e-02 5.06 -1.511831762e-02 5.08 -1.425708115e-02 5.10 -1.341832110e-02 5.12 -1.260286562e-02 5.14 -1.181154316e-02 5.16 -1.104518210e-02 5.18 -1.030461057e-02 5.20 -9.590656893e-03 5.22 -8.904149400e-03 5.24 -8.245916356e-03 5.26 -7.616786106e-03 5.28 -7.017586900e-03 5.30 -6.449147098e-03 5.32 -5.912006465e-03 5.34 -5.405551000e-03 5.36 -4.928878215e-03 5.38 -4.481085532e-03 5.40 -4.061270500e-03 5.42 -3.668530578e-03 5.44 -3.301963340e-03 5.46 -2.960666200e-03 5.48 -2.643736651e-03 5.50 -2.350272281e-03 5.52 -2.079370500e-03 5.54 -1.830128831e-03 5.56 -1.601644746e-03 5.58 -1.393015800e-03 5.60 -1.203339392e-03 5.62 -1.031713160e-03 5.64 -8.772344000e-04 5.66 -7.390007944e-04 5.68 -6.161097889e-04 5.70 -5.076588000e-04 5.72 -4.127453981e-04 5.74 -3.304671358e-04 5.76 -2.599213000e-04 5.78 -2.002055741e-04 5.80 -1.504173951e-04 5.82 -1.096543000e-04 5.84 -7.701375062e-05 5.86 -5.159319877e-05 5.88 -3.249020000e-05 5.90 -1.880218889e-05 5.92 -9.626706791e-06 5.94 -4.061300000e-06 5.96 -1.203356790e-06 5.98 -1.504481495e-07 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