# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Etesami-S-A-Asadi-E--Fe # implementation = 2018--Etesami-S-A--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 3.991907072e+05 0.04 1.675651616e+05 0.06 9.552331763e+04 0.08 6.207432166e+04 0.10 4.344687171e+04 0.12 3.190863337e+04 0.14 2.424155446e+04 0.16 1.888705879e+04 0.18 1.500686820e+04 0.20 1.211383331e+04 0.22 9.907470907e+03 0.24 8.193476229e+03 0.26 6.841332677e+03 0.28 5.760590851e+03 0.30 4.886927802e+03 0.32 4.173594187e+03 0.34 3.585980511e+03 0.36 3.098054114e+03 0.38 2.689961453e+03 0.40 2.346376337e+03 0.42 2.055338956e+03 0.44 1.807425658e+03 0.46 1.595145499e+03 0.48 1.412496014e+03 0.50 1.254631707e+03 0.52 1.117614271e+03 0.54 9.982222248e+02 0.56 8.938046966e+02 0.58 8.021680552e+02 0.60 7.214874019e+02 0.62 6.502369550e+02 0.64 5.871349220e+02 0.66 5.310996047e+02 0.68 4.812142035e+02 0.70 4.366984859e+02 0.72 3.968858203e+02 0.74 3.612045025e+02 0.76 3.291624729e+02 0.78 3.003347720e+02 0.80 2.743531866e+02 0.82 2.508976741e+02 0.84 2.296892309e+02 0.86 2.104839350e+02 0.88 1.930679567e+02 0.90 1.772533574e+02 0.92 1.628745486e+02 0.94 1.497852874e+02 0.96 1.378561281e+02 0.98 1.269722461e+02 1.00 1.170315797e+02 1.02 1.079429429e+02 1.04 9.932831573e+01 1.06 9.058508929e+01 1.08 8.196484790e+01 1.10 7.366765979e+01 1.12 6.582367217e+01 1.14 5.851084376e+01 1.16 5.176870497e+01 1.18 4.560897130e+01 1.20 4.002369143e+01 1.22 3.499145246e+01 1.24 3.048206893e+01 1.26 2.646008641e+01 1.28 2.288736548e+01 1.30 1.972495429e+01 1.32 1.693441463e+01 1.34 1.447873088e+01 1.36 1.232290374e+01 1.38 1.043430761e+01 1.40 8.782874145e+00 1.42 7.341148917e+00 1.44 6.084258823e+00 1.46 4.989817729e+00 1.48 4.037791962e+00 1.50 3.210341534e+00 1.52 2.491648719e+00 1.54 1.867742878e+00 1.56 1.326327126e+00 1.58 8.566115703e-01 1.60 4.491552750e-01 1.62 9.571913281e-02 1.64 -2.108699462e-01 1.66 -4.768429165e-01 1.68 -7.076009186e-01 1.70 -9.078163325e-01 1.72 -1.081523207e+00 1.74 -1.232197818e+00 1.76 -1.362830040e+00 1.78 -1.475986453e+00 1.80 -1.573865824e+00 1.82 -1.658347867e+00 1.84 -1.731035861e+00 1.86 -1.793293903e+00 1.88 -1.846279341e+00 1.90 -1.890970977e+00 1.92 -1.928193551e+00 1.94 -1.958638945e+00 1.96 -1.982884536e+00 1.98 -2.001409049e+00 2.00 -2.014606506e+00 2.02 -2.022809075e+00 2.04 -2.026319995e+00 2.06 -2.025421592e+00 2.08 -2.020375761e+00 2.10 -2.011424261e+00 2.12 -1.998788834e+00 2.14 -1.982671118e+00 2.16 -1.963252302e+00 2.18 -1.940692446e+00 2.20 -1.915129374e+00 2.22 -1.886676987e+00 2.24 -1.855422796e+00 2.26 -1.821424338e+00 2.28 -1.784704002e+00 2.30 -1.745241487e+00 2.32 -1.702962615e+00 2.34 -1.657722348e+00 2.36 -1.609278154e+00 2.38 -1.557246410e+00 2.40 -1.501027071e+00 2.42 -1.439663797e+00 2.44 -1.371557831e+00 2.46 -1.293796078e+00 2.48 -1.200194259e+00 2.50 -1.072757876e+00 2.52 -6.865746310e-01 2.54 -6.110414122e-01 2.56 -5.664718237e-01 2.58 -5.303855066e-01 2.60 -4.989122497e-01 2.62 -4.704779232e-01 2.64 -4.442570049e-01 2.66 -4.197542179e-01 2.68 -3.966462519e-01 2.70 -3.747094173e-01 2.72 -3.537821971e-01 2.74 -3.337440638e-01 2.76 -3.145026678e-01 2.78 -2.959856761e-01 2.80 -2.781353525e-01 2.82 -2.609048341e-01 2.84 -2.442555010e-01 2.86 -2.281550732e-01 2.88 -2.125762076e-01 2.90 -1.974954445e-01 2.92 -1.828924066e-01 2.94 -1.687491815e-01 2.96 -1.550498413e-01 2.98 -1.417800646e-01 3.00 -1.289268376e-01 3.02 -1.164782165e-01 3.04 -1.044231359e-01 3.06 -9.275125615e-02 3.08 -8.145283849e-02 3.10 -7.051864527e-02 3.12 -5.993985817e-02 3.14 -4.970801214e-02 3.16 -3.981494149e-02 3.18 -3.025273625e-02 3.20 -2.101370665e-02 3.22 -1.209035440e-02 3.24 -3.475349465e-03 3.26 4.838488573e-03 3.28 1.285820546e-02 3.30 2.059072414e-02 3.32 2.804285406e-02 3.34 3.522129847e-02 3.36 4.213265996e-02 3.38 4.878344471e-02 3.40 5.518006551e-02 3.42 6.132884393e-02 3.44 6.723601177e-02 3.46 7.290771193e-02 3.48 7.834999880e-02 3.50 8.356883832e-02 3.52 8.857010780e-02 3.54 9.335959550e-02 3.56 9.794300015e-02 3.58 1.023259303e-01 3.60 1.065139038e-01 3.62 1.105123469e-01 3.64 1.143265938e-01 3.66 1.179618863e-01 3.68 1.214233727e-01 3.70 1.247161077e-01 3.72 1.278450520e-01 3.74 1.308150720e-01 3.76 1.336262758e-01 3.78 1.361847014e-01 3.80 1.381629735e-01 3.82 1.389675665e-01 3.84 1.377429598e-01 3.86 1.334148310e-01 3.88 1.248018891e-01 3.90 1.108361259e-01 3.92 9.094159218e-02 3.94 6.563207580e-02 3.96 3.739810816e-02 3.98 1.196340174e-02 4.00 -1.322864232e-28 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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 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