# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Ito-K-Yokoi-T-Hyodo-K-Mori-H--Fe-18 # implementation = 2024--Ito-K--Fe-18--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 2026-06-16 r Fe Fe 0.02 4.410638218e+06 0.04 3.582452016e+06 0.06 2.903435505e+06 0.08 2.347725772e+06 0.10 1.893785818e+06 0.12 1.523705640e+06 0.14 1.222612452e+06 0.16 9.781735517e+05 0.18 7.801778023e+05 0.20 6.201836908e+05 0.22 4.912237526e+05 0.24 3.875566356e+05 0.26 3.044593942e+05 0.28 2.380537106e+05 0.30 1.851606975e+05 0.32 1.431797456e+05 0.34 1.099875776e+05 0.36 8.385425860e+04 0.38 6.337341788e+04 0.40 4.740436677e+04 0.42 3.502415881e+04 0.44 2.548794917e+04 0.46 1.819627131e+04 0.48 1.266807039e+04 0.50 8.518520790e+03 0.52 5.440812778e+03 0.54 3.191227192e+03 0.56 1.576929280e+03 0.58 4.460074044e+02 0.60 -3.206382429e+02 0.62 -8.158850894e+02 0.64 -1.111728181e+03 0.66 -1.263596384e+03 0.68 -1.313831430e+03 0.70 -1.294483925e+03 0.72 -1.229553312e+03 0.74 -1.136776275e+03 0.76 -1.029049353e+03 0.78 -9.155560419e+02 0.80 -8.026558387e+02 0.82 -6.945820984e+02 0.84 -5.939868472e+02 0.86 -5.023635190e+02 0.88 -4.203726885e+02 0.90 -3.480910504e+02 0.92 -2.851999433e+02 0.94 -2.311265038e+02 0.96 -1.851479142e+02 0.98 -1.464670827e+02 1.00 -1.142663783e+02 1.02 -8.774464968e+01 1.04 -6.614164314e+01 1.06 -4.875303935e+01 1.08 -3.493861044e+01 1.10 -2.412543045e+01 1.12 -1.580761983e+01 1.14 -9.543747287e+00 1.16 -4.952732641e+00 1.18 -1.708875082e+00 1.20 4.635385243e-01 1.22 1.795721513e+00 1.24 2.479747747e+00 1.26 2.673636238e+00 1.28 2.506068505e+00 1.30 2.080688694e+00 1.32 1.479966624e+00 1.34 7.686251455e-01 1.36 -3.352340590e-03 1.38 -7.981089763e-01 1.40 -1.587665334e+00 1.42 -2.352000502e+00 1.44 -3.077428943e+00 1.46 -3.755239335e+00 1.48 -4.380563079e+00 1.50 -4.951442343e+00 1.52 -5.468069934e+00 1.54 -5.932175937e+00 1.56 -6.346538681e+00 1.58 -6.714600186e+00 1.60 -7.040168651e+00 1.62 -7.327192849e+00 1.64 -7.579595342e+00 1.66 -7.801153328e+00 1.68 -7.995417610e+00 1.70 -8.165661658e+00 1.72 -8.314854064e+00 1.74 -8.445648811e+00 1.76 -8.560388777e+00 1.78 -8.661118749e+00 1.80 -8.749604933e+00 1.82 -8.827358570e+00 1.84 -8.895661785e+00 1.86 -8.955594223e+00 1.88 -9.008059398e+00 1.90 -9.053809943e+00 1.92 -9.093471237e+00 1.94 -9.127563035e+00 1.96 -9.156518894e+00 1.98 -9.180703326e+00 2.00 -9.200426664e+00 2.02 -9.215957734e+00 2.04 -9.227534444e+00 2.06 -9.235372460e+00 2.08 -9.239672137e+00 2.10 -9.240623898e+00 2.12 -9.238412261e+00 2.14 -9.233218695e+00 2.16 -9.225223489e+00 2.18 -9.214606809e+00 2.20 -9.201549098e+00 2.22 -9.186230962e+00 2.24 -9.168832667e+00 2.26 -9.149533368e+00 2.28 -9.128510158e+00 2.30 -9.105937021e+00 2.32 -9.081983759e+00 2.34 -9.056814946e+00 2.36 -9.030588952e+00 2.38 -9.003457074e+00 2.40 -8.975562787e+00 2.42 -8.947041137e+00 2.44 -8.918018288e+00 2.46 -8.888611207e+00 2.48 -8.858927501e+00 2.50 -8.829065396e+00 2.52 -8.799113831e+00 2.54 -8.769152676e+00 2.56 -8.739253049e+00 2.58 -8.709477714e+00 2.60 -8.679881548e+00 2.62 -8.650512064e+00 2.64 -8.621409971e+00 2.66 -8.592609756e+00 2.68 -8.564140284e+00 2.70 -8.536025386e+00 2.72 -8.508284445e+00 2.74 -8.480932958e+00 2.76 -8.453983072e+00 2.78 -8.427444083e+00 2.80 -8.401322897e+00 2.82 -8.375624454e+00 2.84 -8.350352100e+00 2.86 -8.325507922e+00 2.88 -8.301093031e+00 2.90 -8.277107810e+00 2.92 -8.253552109e+00 2.94 -8.230425412e+00 2.96 -8.207726961e+00 2.98 -8.185455844e+00 3.00 -8.163611065e+00 3.02 -8.142191574e+00 3.04 -8.121196286e+00 3.06 -8.100624077e+00 3.08 -8.080473766e+00 3.10 -8.060744088e+00 3.12 -8.041433654e+00 3.14 -8.022540915e+00 3.16 -8.004064116e+00 3.18 -7.986001258e+00 3.20 -7.968350052e+00 3.22 -7.951107889e+00 3.24 -7.934271809e+00 3.26 -7.917838476e+00 3.28 -7.901804162e+00 3.30 -7.886164742e+00 3.32 -7.870915690e+00 3.34 -7.856052086e+00 3.36 -7.841568632e+00 3.38 -7.827459674e+00 3.40 -7.813719227e+00 3.42 -7.800341008e+00 3.44 -7.787318475e+00 3.46 -7.774644867e+00 3.48 -7.762313245e+00 3.50 -7.750316542e+00 3.52 -7.738647601e+00 3.54 -7.727299228e+00 3.56 -7.716264229e+00 3.58 -7.705535458e+00 3.60 -7.695105852e+00 3.62 -7.684968468e+00 3.64 -7.675116515e+00 3.66 -7.665543383e+00 3.68 -7.656242666e+00 3.70 -7.647208179e+00 3.72 -7.638433973e+00 3.74 -7.629914342e+00 3.76 -7.621643830e+00 3.78 -7.613617229e+00 3.80 -7.605829570e+00 3.82 -7.598276123e+00 3.84 -7.590952376e+00 3.86 -7.583854022e+00 3.88 -7.576976942e+00 3.90 -7.570317183e+00 3.92 -7.563870935e+00 3.94 -7.557634508e+00 3.96 -7.551604305e+00 3.98 -7.545776803e+00 4.00 -7.540148522e+00 4.02 -7.534716005e+00 4.04 -7.529475796e+00 4.06 -7.524424416e+00 4.08 -7.519558344e+00 4.10 -7.514874004e+00 4.12 -7.510367743e+00 4.14 -7.506035826e+00 4.16 -7.501874420e+00 4.18 -7.497879591e+00 4.20 -7.494047300e+00 4.22 -7.490373397e+00 4.24 -7.486853628e+00 4.26 -7.483483632e+00 4.28 -7.480258953e+00 4.30 -7.477175047e+00 4.32 -7.474227289e+00 4.34 -7.471410987e+00 4.36 -7.468721397e+00 4.38 -7.466153735e+00 4.40 -7.463703195e+00 4.42 -7.461364963e+00 4.44 -7.459134236e+00 4.46 -7.457006237e+00 4.48 -7.454976232e+00 4.50 -7.453039548e+00 4.52 -7.451191584e+00 4.54 -7.449427832e+00 4.56 -7.447743886e+00 4.58 -7.446135456e+00 4.60 -7.444598379e+00 4.62 -7.443128630e+00 4.64 -7.441722326e+00 4.66 -7.440375739e+00 4.68 -7.439085297e+00 4.70 -7.437847588e+00 4.72 -7.436659361e+00 4.74 -7.435517533e+00 4.76 -7.434419179e+00 4.78 -7.433361538e+00 4.80 -7.432342007e+00 4.82 -7.431358136e+00 4.84 -7.430407627e+00 4.86 -7.429488325e+00 4.88 -7.428598216e+00 4.90 -7.427735419e+00 4.92 -7.426898179e+00 4.94 -7.426084865e+00 4.96 -7.425293958e+00 4.98 -7.424524053e+00 5.00 -7.423773847e+00 5.02 -7.423042138e+00 5.04 -7.422327819e+00 5.06 -7.421629875e+00 5.08 -7.420947381e+00 5.10 -7.420279498e+00 5.12 -7.419625468e+00 5.14 -7.418984619e+00 5.16 -7.418356359e+00 5.18 -7.417740176e+00 5.20 -7.417135639e+00 5.22 -7.416542394e+00 5.24 -7.415960166e+00 5.26 -7.415388759e+00 5.28 -7.414828052e+00 5.30 -7.414278000e+00 5.32 -7.413738630e+00 5.34 -7.413210038e+00 5.36 -7.412692389e+00 5.38 -7.412185908e+00 5.40 -7.411690876e+00 5.42 -7.411207625e+00 5.44 -7.410736529e+00 5.46 -7.410277997e+00 5.48 -7.409832462e+00 5.50 -7.409400373e+00 5.52 -7.408982181e+00 5.54 -7.408578332e+00 5.56 -7.408189249e+00 5.58 -7.407815327e+00 5.60 -7.407456916e+00 5.62 -7.407114309e+00 5.64 -7.406787734e+00 5.66 -7.406477341e+00 5.68 -7.406183191e+00 5.70 -7.405905251e+00 5.72 -7.405643381e+00 5.74 -7.405397336e+00 5.76 -7.405166758e+00 5.78 -7.404951171e+00 5.80 -7.404749989e+00 5.82 -7.404562512e+00 5.84 -7.404387933e+00 5.86 -7.404225344e+00 5.88 -7.404073745e+00 5.90 -7.403932054e+00 5.92 -7.403799116e+00 5.94 -7.403673721e+00 5.96 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