# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--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 2025-07-01 r Al Al Al Fe Fe Mn Al Mn Fe Fe Mn Mn 0.02 1.028140289e+05 2.028024502e+05 2.054232045e+04 1.546737026e+04 4.000875199e+05 8.535592855e+03 0.04 4.400192354e+04 8.584085000e+04 1.107703555e+04 1.031710795e+04 1.675325584e+05 7.564245246e+03 0.06 2.553665024e+04 4.936318063e+04 7.867357399e+03 8.330846678e+03 9.548852264e+04 6.880819933e+03 0.08 1.685684394e+04 3.232367674e+04 6.202016350e+03 7.148826714e+03 6.204120064e+04 6.300277493e+03 0.10 1.196920789e+04 2.278275139e+04 5.152298376e+03 6.303335990e+03 4.341559740e+04 5.783430366e+03 0.12 8.910587048e+03 1.684306018e+04 4.411363421e+03 5.638158367e+03 3.187892766e+04 5.315325343e+03 0.14 6.858160167e+03 1.287702204e+04 3.849024877e+03 5.085819453e+03 2.421338265e+04 4.888078684e+03 0.16 5.410802380e+03 1.009382831e+04 3.400785563e+03 4.612005392e+03 1.886035540e+04 4.496575714e+03 0.18 4.351605415e+03 8.067057049e+03 3.031043667e+03 4.197096762e+03 1.498155631e+04 4.137029258e+03 0.20 3.553960781e+03 6.548390039e+03 2.718477454e+03 3.828812156e+03 1.208985465e+04 3.806395640e+03 0.22 2.939466088e+03 5.384363528e+03 2.449461032e+03 3.498881002e+03 9.884764039e+03 3.502102980e+03 0.24 2.457234689e+03 4.475557262e+03 2.214810059e+03 3.201390715e+03 8.171982361e+03 3.221910149e+03 0.26 2.072950668e+03 3.755053002e+03 2.008050360e+03 2.931901709e+03 6.820996645e+03 2.963826348e+03 0.28 1.762727048e+03 3.176366243e+03 1.824440625e+03 2.686943877e+03 5.741359459e+03 2.726061288e+03 0.30 1.509490653e+03 2.706350393e+03 1.660393593e+03 2.463715433e+03 4.868749574e+03 2.506992025e+03 0.32 1.300762017e+03 2.320842045e+03 1.513118199e+03 2.259894445e+03 4.156420575e+03 2.305139388e+03 0.34 1.127243071e+03 2.001891765e+03 1.380390171e+03 2.073516189e+03 3.569764456e+03 2.119150261e+03 0.36 9.818915000e+02 1.735949605e+03 1.260400294e+03 1.902890540e+03 3.082750729e+03 1.947783666e+03 0.38 8.592966724e+02 1.512642170e+03 1.151650969e+03 1.746544398e+03 2.675527836e+03 1.789899388e+03 0.40 7.552492328e+02 1.323929610e+03 1.052883896e+03 1.603180386e+03 2.332771206e+03 1.644448416e+03 0.42 6.664381665e+02 1.163512730e+03 9.630283277e+02 1.471646398e+03 2.042522934e+03 1.510464725e+03 0.44 5.902332895e+02 1.026407778e+03 8.811631712e+02 1.350912531e+03 1.795360987e+03 1.387058087e+03 0.46 5.245267649e+02 9.086370674e+02 8.064887199e+02 1.240053216e+03 1.583796014e+03 1.273407693e+03 0.48 4.676158915e+02 8.070005933e+02 7.383051658e+02 1.138233077e+03 1.401827125e+03 1.168756455e+03 0.50 4.181151742e+02 7.189050797e+02 6.759959715e+02 1.044695510e+03 1.244610302e+03 1.072405857e+03 0.52 3.748897255e+02 6.422348238e+02 6.190148222e+02 9.587533077e+02 1.108208636e+03 9.837112971e+02 0.54 3.370042203e+02 5.752529788e+02 5.668752261e+02 8.797808369e+02 9.894020459e+02 9.020778322e+02 0.56 3.036833835e+02 5.165253750e+02 5.191421133e+02 8.072074257e+02 8.855409446e+02 8.269563022e+02 0.58 2.742811966e+02 4.648613427e+02 4.754249742e+02 7.405117065e+02 7.944329653e+02 7.578397724e+02 0.60 2.482566582e+02 4.192672884e+02 4.353721835e+02 6.792167246e+02 7.142544237e+02 6.942602704e+02 0.62 2.251545792e+02 3.789100455e+02 3.986662591e+02 6.228856714e+02 6.434806809e+02 6.357857862e+02 0.64 2.045902836e+02 3.430877814e+02 3.650198668e+02 5.711181359e+02 5.808310654e+02 5.820175124e+02 0.66 1.862373133e+02 3.112067049e+02 3.341724194e+02 5.235467851e+02 5.252249402e+02 5.325873003e+02 0.68 1.698175110e+02 2.827623474e+02 3.058871621e+02 4.798344116e+02 4.757465247e+02 4.871553158e+02 0.70 1.550929773e+02 2.573244374e+02 2.799486568e+02 4.396712930e+02 4.316165687e+02 4.454078771e+02 0.72 1.418595005e+02 2.345245900e+02 2.561605937e+02 4.027728195e+02 3.921693794e+02 4.070554587e+02 0.74 1.299411797e+02 2.140462684e+02 2.343438795e+02 3.688773566e+02 3.568341505e+02 3.718308494e+02 0.76 1.191859969e+02 1.956165468e+02 2.143349572e+02 3.377443121e+02 3.251196896e+02 3.394874508e+02 0.78 1.094621533e+02 1.789993166e+02 1.959843207e+02 3.091523838e+02 2.966018623e+02 3.097977056e+02 0.80 1.006550318e+02 1.639896750e+02 1.791551988e+02 2.828979675e+02 2.709132492e+02 2.825516464e+02 0.82 9.266466413e+01 1.504092581e+02 1.637223826e+02 2.587937069e+02 2.477345700e+02 2.575555534e+02 0.84 8.540361118e+01 1.381023493e+02 1.495711772e+02 2.366671719e+02 2.267875477e+02 2.346307156e+02 0.86 7.879518652e+01 1.269326260e+02 1.365964630e+02 2.163596507e+02 2.078289608e+02 2.136122848e+02 0.88 7.277195764e+01 1.167804234e+02 1.247018510e+02 1.977250455e+02 1.906456484e+02 1.943482170e+02 0.90 6.727448037e+01 1.075404289e+02 1.137989214e+02 1.806287788e+02 1.750503133e+02 1.766982938e+02 0.92 6.225022684e+01 9.911973518e+01 1.038065361e+02 1.648635155e+02 1.608779817e+02 1.605332177e+02 0.94 5.765267227e+01 9.143618427e+01 9.464993123e+01 1.498956696e+02 1.479829998e+02 1.457337769e+02 0.96 5.344048899e+01 8.441696127e+01 8.593217832e+01 1.357782525e+02 1.362364852e+02 1.321900717e+02 0.98 4.956436999e+01 7.799739334e+01 7.680316312e+01 1.225884986e+02 1.255246901e+02 1.198008012e+02 1.00 4.596041709e+01 7.211992011e+01 6.764087254e+01 1.103472862e+02 1.154488517e+02 1.084726028e+02 1.02 4.261633517e+01 6.673321141e+01 5.877453341e+01 9.904146665e+01 1.053619247e+02 9.811944214e+01 1.04 3.952021508e+01 6.185287306e+01 5.042123972e+01 8.863831681e+01 9.551484895e+01 8.866204973e+01 1.06 3.665791631e+01 5.917135765e+01 4.271345828e+01 7.909463846e+01 8.610845183e+01 8.002739960e+01 1.08 3.401414415e+01 5.860707937e+01 3.572077782e+01 7.036233196e+01 7.726883824e+01 7.214822793e+01 1.10 3.157322160e+01 5.925775266e+01 2.946700921e+01 6.239169712e+01 6.906694180e+01 6.496258818e+01 1.12 2.931962957e+01 6.047953731e+01 2.394350091e+01 5.513329882e+01 6.153357747e+01 5.841343990e+01 1.14 2.723837337e+01 6.182689377e+01 1.911941625e+01 4.853895759e+01 5.467097347e+01 5.244826893e+01 1.16 2.531521915e+01 6.300440490e+01 1.494958359e+01 4.256222842e+01 4.846155540e+01 4.701873642e+01 1.18 2.353683447e+01 6.382887090e+01 1.138040249e+01 3.715859572e+01 4.287457436e+01 4.208035456e+01 1.20 2.189085907e+01 6.419961967e+01 8.354218539e+00 3.228552526e+01 3.787106516e+01 3.759218703e+01 1.22 2.036592532e+01 6.407540918e+01 5.812493078e+00 2.790245408e+01 3.340750793e+01 3.351657230e+01 1.24 1.895164386e+01 6.345662269e+01 3.698033057e+00 2.397076178e+01 2.943848831e+01 2.981886797e+01 1.26 1.763856548e+01 6.237165361e+01 1.956497318e+00 2.045374399e+01 2.591859236e+01 2.646721466e+01 1.28 1.641812772e+01 6.086662416e+01 5.373494847e-01 1.731659491e+01 2.280371524e+01 2.343231791e+01 1.30 1.528259287e+01 5.899773249e+01 -6.056035857e-01 1.452639834e+01 2.005192865e+01 2.068724674e+01 1.32 1.422498140e+01 5.682565473e+01 -1.513980849e+00 1.205212371e+01 1.762401721e+01 1.820724761e+01 1.34 1.323900452e+01 5.441155228e+01 -2.224817519e+00 9.864622060e+00 1.548377063e+01 1.596957251e+01 1.36 1.231899820e+01 5.181431401e+01 -2.770708273e+00 7.936617665e+00 1.359809925e+01 1.395332034e+01 1.38 1.145985982e+01 4.908874473e+01 -3.180055152e+00 6.242691634e+00 1.193702262e+01 1.213929027e+01 1.40 1.065698888e+01 4.628446650e+01 -3.477378994e+00 4.759255172e+00 1.047357218e+01 1.050984639e+01 1.42 9.906232158e+00 4.344534969e+01 -3.683665485e+00 3.464511391e+00 9.183636983e+00 9.048792643e+00 1.44 9.203833482e+00 4.060933173e+01 -3.816724674e+00 2.338405292e+00 8.045772174e+00 7.741257399e+00 1.46 8.546388034e+00 3.780850374e+01 -3.891547156e+00 1.362562239e+00 7.040990280e+00 6.573586751e+00 1.48 7.930801617e+00 3.506939028e+01 -3.920647147e+00 5.202172466e-01 6.152545446e+00 5.533246029e+00 1.50 7.354254837e+00 3.241335822e+01 -3.914384964e+00 -2.038631231e-01 5.365719107e+00 4.608728822e+00 1.52 6.814171068e+00 2.985708888e+01 -3.881263939e+00 -8.234659373e-01 4.667613481e+00 3.789727663e+00 1.54 6.308188170e+00 2.741308459e+01 -3.828200142e+00 -1.351021722e+00 4.046955723e+00 3.200120604e+00 1.56 5.834133729e+00 2.509018141e+01 -3.760765297e+00 -1.797696873e+00 3.493915675e+00 3.254509853e+00 1.58 5.390003498e+00 2.289404873e+01 -3.683401465e+00 -2.173486885e+00 2.999938413e+00 3.605086230e+00 1.60 4.973942613e+00 2.082766397e+01 -3.599609280e+00 -2.487309115e+00 2.557591451e+00 3.986127266e+00 1.62 4.584229366e+00 1.889175248e+01 -3.512111326e+00 -2.747093508e+00 2.160426420e+00 4.259269447e+00 1.64 4.219261192e+00 1.708518863e+01 -3.422992825e+00 -2.959870340e+00 1.802855806e+00 4.366967852e+00 1.66 3.877542563e+00 1.540535596e+01 -3.333821765e+00 -3.131854161e+00 1.480043775e+00 4.300422466e+00 1.68 3.557674605e+00 1.384846553e+01 -3.245750507e+00 -3.268523150e+00 1.187808857e+00 4.077966843e+00 1.70 3.258346158e+00 1.240983433e+01 -3.159601130e+00 -3.374693580e+00 9.225379902e-01 3.730900690e+00 1.72 2.978326078e+00 1.108412535e+01 -3.075936455e+00 -3.454589051e+00 6.811110059e-01 3.294567286e+00 1.74 2.716456633e+00 9.865552153e+00 -2.995118666e+00 -3.511904349e+00 4.608346532e-01 2.803046492e+00 1.76 2.471647785e+00 8.748050969e+00 -2.917357715e+00 -3.549863354e+00 2.593849439e-01 2.286288481e+00 1.78 2.242872253e+00 7.725423545e+00 -2.842750136e+00 -3.571265907e+00 7.475703760e-02 1.768846908e+00 1.80 2.029161228e+00 6.791453859e+00 -2.771309544e+00 -3.578541563e+00 -9.477821362e-02 1.269615027e+00 1.82 1.829600616e+00 5.940001899e+00 -2.702991310e+00 -3.573798463e+00 -2.507119663e-01 8.021566569e-01 1.84 1.643327737e+00 5.165077415e+00 -2.637711922e+00 -3.558862665e+00 -3.943299262e-01 3.753503142e-01 1.86 1.469528406e+00 4.460896470e+00 -2.575363917e+00 -3.535327456e+00 -5.267400961e-01 -5.834908056e-03 1.88 1.307434306e+00 3.821923236e+00 -2.515827159e+00 -3.504594886e+00 -6.488966099e-01 -3.395463756e-01 1.90 1.156320630e+00 3.242899437e+00 -2.458977205e+00 -3.467895618e+00 -7.616215339e-01 -6.263074901e-01 1.92 1.015503926e+00 2.718863438e+00 -2.404693668e+00 -3.426305317e+00 -8.656229785e-01 -8.683641630e-01 1.94 8.843401035e-01 2.245160769e+00 -2.352874013e+00 -3.380759726e+00 -9.615105543e-01 -1.069133663e+00 1.96 7.622226007e-01 1.817447814e+00 -2.303437989e+00 -3.332068524e+00 -1.049808673e+00 -1.232757218e+00 1.98 6.485806461e-01 1.431689889e+00 -2.256325866e+00 -3.280928063e+00 -1.130969246e+00 -1.363749070e+00 2.00 5.428776241e-01 1.084155006e+00 -2.211496462e+00 -3.227933073e+00 -1.205397424e+00 -1.466731228e+00 2.02 4.446095233e-01 7.714043692e-01 -2.168925046e+00 -3.173587428e+00 -1.273475346e+00 -1.546240177e+00 2.04 3.533039128e-01 4.902870776e-01 -2.128600991e+00 -3.118313378e+00 -1.335565656e+00 -1.606591239e+00 2.06 2.685218271e-01 2.379738629e-01 -2.090525043e+00 -3.062455957e+00 -1.392012550e+00 -1.651785725e+00 2.08 1.898535494e-01 1.190210698e-02 -2.054705975e+00 -3.006295394e+00 -1.443142753e+00 -1.685445256e+00 2.10 1.169150015e-01 -1.902724326e-01 -2.021156342e+00 -2.950057965e+00 -1.489266455e+00 -1.710756686e+00 2.12 4.934630950e-02 -3.706968478e-01 -1.989886956e+00 -2.893922980e+00 -1.530678171e+00 -1.730409260e+00 2.14 -1.319002562e-02 -5.313389736e-01 -1.960899601e+00 -2.838029207e+00 -1.567657728e+00 -1.746505979e+00 2.16 -7.101185140e-02 -6.740017373e-01 -1.934177454e+00 -2.782480803e+00 -1.600471608e+00 -1.760437691e+00 2.18 -1.244218035e-01 -8.003362949e-01 -1.909672744e+00 -2.727352759e+00 -1.629372933e+00 -1.772735272e+00 2.20 -1.737147306e-01 -9.118541757e-01 -1.887291412e+00 -2.672695843e+00 -1.654601883e+00 -1.782981280e+00 2.22 -2.191897577e-01 -1.009938466e+00 -1.866875262e+00 -2.618541027e+00 -1.676386345e+00 -1.789898319e+00 2.24 -2.611688387e-01 -1.095854104e+00 -1.848183241e+00 -2.564903357e+00 -1.694942531e+00 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