# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni-Al # implementation = 2025--Sharifi-H--Fe-Ni-Al--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 Ni Fe Fe Al Al Fe Ni Ni Ni Al Fe 0.02 2.180539151e+05 4.000875199e+05 1.028140289e+05 4.301791529e+05 4.627988409e+05 2.028024502e+05 0.04 9.218002921e+04 1.675325584e+05 4.400192354e+04 1.799099401e+05 1.934542832e+05 8.584085000e+04 0.06 5.295346302e+04 9.548852264e+04 2.553665024e+04 1.024387192e+05 1.101353242e+05 4.936318063e+04 0.08 3.464310948e+04 6.204120064e+04 1.685684394e+04 6.649718851e+04 7.150221648e+04 3.232367674e+04 0.10 2.439722132e+04 4.341559740e+04 1.196920789e+04 4.649527053e+04 5.001136161e+04 2.278275139e+04 0.12 1.802244446e+04 3.187892766e+04 8.910587048e+03 3.411336853e+04 3.671185755e+04 1.684306018e+04 0.14 1.376831686e+04 2.421338265e+04 6.858160167e+03 2.589090396e+04 2.788203775e+04 1.287702204e+04 0.16 1.078464320e+04 1.886035540e+04 5.410802380e+03 2.015226332e+04 2.172048195e+04 1.009382831e+04 0.18 8.613121938e+03 1.498155631e+04 4.351605415e+03 1.599647958e+04 1.725883939e+04 8.067057049e+03 0.20 6.986938923e+03 1.208985465e+04 3.553960781e+03 1.290012311e+04 1.393465691e+04 6.548390039e+03 0.22 5.741236603e+03 9.884764039e+03 2.939466088e+03 1.054038649e+04 1.140112974e+04 5.384363528e+03 0.24 4.769236383e+03 8.171982361e+03 2.457234689e+03 8.708581416e+03 9.434101450e+03 4.475557262e+03 0.26 3.999083741e+03 6.820996645e+03 2.072950668e+03 7.264567354e+03 7.883078369e+03 3.755053002e+03 0.28 3.380878118e+03 5.741359459e+03 1.762727048e+03 6.111253442e+03 6.643823836e+03 3.176366243e+03 0.30 2.879047599e+03 4.868749574e+03 1.509490653e+03 5.179617333e+03 5.642257180e+03 2.706350393e+03 0.32 2.467669486e+03 4.156420575e+03 1.300762017e+03 4.419515019e+03 4.824576857e+03 2.320842045e+03 0.34 2.127494703e+03 3.569764456e+03 1.127243071e+03 3.793838515e+03 4.150981824e+03 2.001891765e+03 0.36 1.843998150e+03 3.082750729e+03 9.818915000e+02 3.274689314e+03 3.591559458e+03 1.735949605e+03 0.38 1.606064736e+03 2.675527836e+03 8.592966724e+02 2.840801088e+03 3.123516198e+03 1.512642170e+03 0.40 1.405083694e+03 2.332771206e+03 7.552492328e+02 2.475764906e+03 2.729270784e+03 1.323929610e+03 0.42 1.234311691e+03 2.042522934e+03 6.664381665e+02 2.166782857e+03 2.395115433e+03 1.163512730e+03 0.44 1.088416126e+03 1.795360987e+03 5.902332895e+02 1.903775861e+03 2.110257711e+03 1.026407778e+03 0.46 9.631429231e+02 1.583796014e+03 5.245267649e+02 1.678736062e+03 1.866125251e+03 9.086370674e+02 0.48 8.550713517e+02 1.401827125e+03 4.676158915e+02 1.485250070e+03 1.655854062e+03 8.070005933e+02 0.50 7.614305532e+02 1.244610302e+03 4.181151742e+02 1.318143194e+03 1.473906825e+03 7.189050797e+02 0.52 6.799609758e+02 1.108208636e+03 3.748897255e+02 1.173211578e+03 1.315785606e+03 6.422348238e+02 0.54 6.088085015e+02 9.894020459e+02 3.370042203e+02 1.047018206e+03 1.177813160e+03 5.752529788e+02 0.56 5.464427766e+02 8.855409446e+02 3.036833835e+02 9.367360871e+02 1.056964878e+03 5.165253750e+02 0.58 4.915937954e+02 7.944329653e+02 2.742811966e+02 8.400269272e+02 9.507388162e+02 4.648613427e+02 0.60 4.432021711e+02 7.142544237e+02 2.482566582e+02 7.549463280e+02 8.570541847e+02 4.192672884e+02 0.62 4.003798939e+02 6.434806809e+02 2.251545792e+02 6.798692603e+02 7.741715794e+02 3.789100455e+02 0.64 3.623791941e+02 5.808310654e+02 2.045902836e+02 6.134311441e+02 7.006299394e+02 3.430877814e+02 0.66 3.285676223e+02 5.252249402e+02 1.862373133e+02 5.544808686e+02 6.351963020e+02 3.112067049e+02 0.68 2.984080339e+02 4.757465247e+02 1.698175110e+02 5.020431929e+02 5.768256025e+02 2.827623474e+02 0.70 2.714424199e+02 4.316165687e+02 1.550929773e+02 4.552884794e+02 5.246283262e+02 2.573244374e+02 0.72 2.472787549e+02 3.921693794e+02 1.418595005e+02 4.135081591e+02 4.778442944e+02 2.345245900e+02 0.74 2.255802750e+02 3.568341505e+02 1.299411797e+02 3.760947966e+02 4.358213702e+02 2.140462684e+02 0.76 2.060566844e+02 3.251196896e+02 1.191859969e+02 3.425257904e+02 3.979980540e+02 1.956165468e+02 0.78 1.884569047e+02 2.966018623e+02 1.094621533e+02 3.123499768e+02 3.638891798e+02 1.789993166e+02 0.80 1.725630888e+02 2.709132492e+02 1.006550318e+02 2.851765982e+02 3.330741409e+02 1.639896750e+02 0.82 1.581860271e+02 2.477345700e+02 9.266466413e+01 2.606661579e+02 3.051871291e+02 1.504092581e+02 0.84 1.448717096e+02 2.267875477e+02 8.540361118e+01 2.385228146e+02 2.799090185e+02 1.381023493e+02 0.86 1.320151506e+02 2.078289608e+02 7.879518652e+01 2.184880422e+02 2.569606004e+02 1.269326260e+02 0.88 1.198039778e+02 1.906456484e+02 7.277195764e+01 2.003353086e+02 2.360969052e+02 1.167804234e+02 0.90 1.083697621e+02 1.750503133e+02 6.727448037e+01 1.838656047e+02 2.171024320e+02 1.075404289e+02 0.92 9.777889404e+01 1.608779817e+02 6.225022684e+01 1.689036731e+02 1.997871246e+02 9.911973518e+01 0.94 8.805171644e+01 1.479829998e+02 5.765267227e+01 1.552948104e+02 1.839829582e+02 9.143618427e+01 0.96 7.917681962e+01 1.362364852e+02 5.344048899e+01 1.429032015e+02 1.695410437e+02 8.441696127e+01 0.98 7.112166112e+01 1.255246901e+02 4.956436999e+01 1.318870890e+02 1.563291582e+02 7.799739334e+01 1.00 6.384038378e+01 1.154488517e+02 4.596041709e+01 1.221852263e+02 1.442296309e+02 7.211992011e+01 1.02 5.727950189e+01 1.053619247e+02 4.261633517e+01 1.134783119e+02 1.331250128e+02 6.673321141e+01 1.04 5.138198046e+01 9.551484895e+01 3.952021508e+01 1.055354308e+02 1.227064231e+02 6.185287306e+01 1.06 4.609010119e+01 8.610845183e+01 3.665791631e+01 9.819188951e+01 1.128558849e+02 5.917135765e+01 1.08 4.134742215e+01 7.726883824e+01 3.401414415e+01 9.133240226e+01 1.035530988e+02 5.860707937e+01 1.10 3.710006444e+01 6.906694180e+01 3.157322160e+01 8.487799005e+01 9.478192872e+01 5.925775266e+01 1.12 3.329750343e+01 6.153357747e+01 2.931962957e+01 7.877587595e+01 8.652852875e+01 6.047953731e+01 1.14 2.989300172e+01 5.467097347e+01 2.723837337e+01 7.299176412e+01 7.878000427e+01 6.182689377e+01 1.16 2.684378437e+01 4.846155540e+01 2.531521915e+01 6.750400420e+01 7.152347279e+01 6.300440490e+01 1.18 2.411103580e+01 4.287457436e+01 2.353683447e+01 6.229924718e+01 6.474544683e+01 6.382887090e+01 1.20 2.165977552e+01 3.787106516e+01 2.189085907e+01 5.736926221e+01 5.843146989e+01 6.419961967e+01 1.22 1.945865485e+01 3.340750793e+01 2.036592532e+01 5.270865457e+01 5.256594699e+01 6.407540918e+01 1.24 1.747970796e+01 2.943848831e+01 1.895164386e+01 4.831327601e+01 4.713211923e+01 6.345662269e+01 1.26 1.569807859e+01 2.591859236e+01 1.763856548e+01 4.417915891e+01 4.211214161e+01 6.237165361e+01 1.28 1.409173906e+01 2.280371524e+01 1.641812772e+01 4.030184366e+01 3.748723073e+01 6.086662416e+01 1.30 1.264121349e+01 2.005192865e+01 1.528259287e+01 3.667599423e+01 3.323785540e+01 5.899773249e+01 1.32 1.132931143e+01 1.762401721e+01 1.422498140e+01 3.329522176e+01 2.934394994e+01 5.682565473e+01 1.34 1.014087775e+01 1.548377063e+01 1.323900452e+01 3.015205315e+01 2.578513409e+01 5.441155228e+01 1.36 9.062561330e+00 1.359809925e+01 1.231899820e+01 2.723799755e+01 2.254092813e+01 5.181431401e+01 1.38 8.082602913e+00 1.193702262e+01 1.145985982e+01 2.454367423e+01 1.959095496e+01 4.908874473e+01 1.40 7.190643399e+00 1.047357218e+01 1.065698888e+01 2.205897466e+01 1.691512357e+01 4.628446650e+01 1.42 6.377551369e+00 9.183636983e+00 9.906232158e+00 1.977323987e+01 1.449379077e+01 4.344534969e+01 1.44 5.635268788e+00 8.045772174e+00 9.203833482e+00 1.767543903e+01 1.230789933e+01 4.060933173e+01 1.46 4.956673608e+00 7.040990280e+00 8.546388034e+00 1.575433990e+01 1.033909233e+01 3.780850374e+01 1.48 4.335458425e+00 6.152545446e+00 7.930801617e+00 1.399866502e+01 8.569804248e+00 3.506939028e+01 1.50 3.766024066e+00 5.365719107e+00 7.354254837e+00 1.239722998e+01 6.983329915e+00 3.241335822e+01 1.52 3.243385523e+00 4.667613481e+00 6.814171068e+00 1.093906207e+01 5.563873368e+00 2.985708888e+01 1.54 2.763089309e+00 4.046955723e+00 6.308188170e+00 9.613498482e+00 4.296578166e+00 2.741308459e+01 1.56 2.321141379e+00 3.493915675e+00 5.834133729e+00 8.410263378e+00 3.167541537e+00 2.509018141e+01 1.58 1.913944631e+00 2.999938413e+00 5.390003498e+00 7.319524855e+00 2.163814621e+00 2.289404873e+01 1.60 1.538244990e+00 2.557591451e+00 4.973942613e+00 6.331931512e+00 1.273390540e+00 2.082766397e+01 1.62 1.191085576e+00 2.160426420e+00 4.584229366e+00 5.438628046e+00 4.851827098e-01 1.889175248e+01 1.64 8.697682599e-01 1.802855806e+00 4.219261192e+00 4.631248686e+00 -2.110048446e-01 1.708518863e+01 1.66 5.718220805e-01 1.480043775e+00 3.877542563e+00 3.901886710e+00 -8.245136511e-01 1.540535596e+01 1.68 2.949781782e-01 1.187808857e+00 3.557674605e+00 3.243039167e+00 -1.363871482e+00 1.384846553e+01 1.70 3.715070887e-02 9.225379902e-01 3.258346158e+00 2.647527510e+00 -1.836836508e+00 1.240983433e+01 1.72 -2.035766768e-01 6.811110059e-01 2.978326078e+00 2.108399915e+00 -2.250443662e+00 1.108412535e+01 1.74 -4.289592364e-01 4.608346532e-01 2.716456633e+00 1.618830409e+00 -2.611051967e+00 9.865552153e+00 1.76 -6.405950737e-01 2.593849439e-01 2.471647785e+00 1.172044278e+00 -2.924392267e+00 8.748050969e+00 1.78 -8.399266183e-01 7.475703760e-02 2.242872253e+00 7.613216831e-01 -3.195614473e+00 7.725423545e+00 1.80 -1.028241699e+00 -9.477821362e-02 2.029161228e+00 3.801566834e-01 -3.429333743e+00 6.791453859e+00 1.82 -1.206663056e+00 -2.507119663e-01 1.829600616e+00 2.266822073e-02 -3.629675025e+00 5.940001899e+00 1.84 -1.376141184e+00 -3.943299262e-01 1.643327737e+00 -3.156762932e-01 -3.800315739e+00 5.165077415e+00 1.86 -1.537449723e+00 -5.267400961e-01 1.469528406e+00 -6.370981401e-01 -3.944526367e+00 4.460896470e+00 1.88 -1.691183022e+00 -6.488966099e-01 1.307434306e+00 -9.406741372e-01 -4.065208808e+00 3.821923236e+00 1.90 -1.837757467e+00 -7.616215339e-01 1.156320630e+00 -1.222339005e+00 -4.164932226e+00 3.242899437e+00 1.92 -1.977418093e+00 -8.656229785e-01 1.015503926e+00 -1.476368377e+00 -4.245966471e+00 2.718863438e+00 1.94 -2.110252735e+00 -9.615105543e-01 8.843401035e-01 -1.698070509e+00 -4.310313064e+00 2.245160769e+00 1.96 -2.236222053e+00 -1.049808673e+00 7.622226007e-01 -1.886149662e+00 -4.359733686e+00 1.817447814e+00 1.98 -2.355193947e+00 -1.130969246e+00 6.485806461e-01 -2.043108226e+00 -4.395776385e+00 1.431689889e+00 2.00 -2.466974471e+00 -1.205397424e+00 5.428776241e-01 -2.173711949e+00 -4.419799502e+00 1.084155006e+00 2.02 -2.571341759e+00 -1.273475346e+00 4.446095233e-01 -2.283019555e+00 -4.432996272e+00 7.714043692e-01 2.04 -2.668080239e+00 -1.335565656e+00 3.533039128e-01 -2.375201230e+00 -4.436437131e+00 4.902870776e-01 2.06 -2.757009002e+00 -1.392012550e+00 2.685218271e-01 -2.453284419e+00 -4.431100446e+00 2.379738629e-01 2.08 -2.838011542e+00 -1.443142753e+00 1.898535494e-01 -2.519382353e+00 -4.417881444e+00 1.190210698e-02 2.10 -2.911056607e+00 -1.489266455e+00 1.169150015e-01 -2.575011541e+00 -4.397599060e+00 -1.902724326e-01 2.12 -2.976206953e+00 -1.530678171e+00 4.934630950e-02 -2.621333115e+00 -4.371002213e+00 -3.706968478e-01 2.14 -3.033618829e+00 -1.567657728e+00 -1.319002562e-02 -2.659298586e+00 -4.338775575e+00 -5.313389736e-01 2.16 -3.083533529e+00 -1.600471608e+00 -7.101185140e-02 -2.689727959e+00 -4.301544884e+00 -6.740017373e-01 2.18 -3.126263237e+00 -1.629372933e+00 -1.244218035e-01 -2.713349353e+00 -4.259881798e+00 -8.003362949e-01 2.20 -3.162173726e+00 -1.654601883e+00 -1.737147306e-01 -2.730819226e+00 -4.214308381e+00 -9.118541757e-01 2.22 -3.191666326e+00 -1.676386345e+00 -2.191897577e-01 -2.742733516e+00 -4.165301200e+00 -1.009938466e+00 2.24 -3.215161120e+00 -1.694942531e+00 -2.611688387e-01 -2.749634698e+00 -4.113295100e+00 -1.095854104e+00 2.26 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