# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ni-Fe # implementation = 2025--Sharifi-H--Cu-Ni-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 2025-07-01 r Ni Ni Cu Fe Cu Ni Fe Fe Fe Ni Cu Cu 0.02 4.627988409e+05 4.452269976e+05 4.788443024e+05 4.000875199e+05 4.301791529e+05 4.954943043e+05 0.04 1.934542832e+05 1.861054927e+05 1.999800249e+05 1.675325584e+05 1.799099401e+05 2.067715918e+05 0.06 1.101353242e+05 1.059234251e+05 1.137523206e+05 9.548852264e+04 1.024387192e+05 1.175313404e+05 0.08 7.150221648e+04 6.873634714e+04 7.378672299e+04 6.204120064e+04 6.649718851e+04 7.618510859e+04 0.10 5.001136161e+04 4.804713370e+04 5.156343196e+04 4.341559740e+04 4.649527053e+04 5.320232879e+04 0.12 3.671185755e+04 3.524305732e+04 3.781621181e+04 3.187892766e+04 3.411336853e+04 3.899033190e+04 0.14 2.788203775e+04 2.674231070e+04 2.869304123e+04 2.421338265e+04 2.589090396e+04 2.956217573e+04 0.16 2.172048195e+04 2.081086835e+04 2.232971480e+04 1.886035540e+04 2.015226332e+04 2.298867779e+04 0.18 1.725883939e+04 1.651647991e+04 1.772426860e+04 1.498155631e+04 1.599647958e+04 1.823308975e+04 0.20 1.393465691e+04 1.331760139e+04 1.429479388e+04 1.208985465e+04 1.290012311e+04 1.469336997e+04 0.22 1.140112974e+04 1.088028826e+04 1.168253007e+04 9.884764039e+03 1.054038649e+04 1.199838587e+04 0.24 9.434101450e+03 8.988675462e+03 9.655621288e+03 8.171982361e+03 8.708581416e+03 9.908314076e+03 0.26 7.883078369e+03 7.497820611e+03 8.058426441e+03 6.820996645e+03 7.264567354e+03 8.262186709e+03 0.28 6.643823836e+03 6.307320131e+03 6.783161326e+03 5.741359459e+03 6.111253442e+03 6.948548224e+03 0.30 5.642257180e+03 5.345808080e+03 5.753238626e+03 4.868749574e+03 5.179617333e+03 5.888216958e+03 0.32 4.824576857e+03 4.561447135e+03 4.913048328e+03 4.156420575e+03 4.419515019e+03 5.023710898e+03 0.34 4.150981824e+03 3.915883674e+03 4.221461349e+03 3.569764456e+03 3.793838515e+03 4.312525978e+03 0.36 3.591559458e+03 3.380288658e+03 3.647574978e+03 3.082750729e+03 3.274689314e+03 3.722734097e+03 0.38 3.123516198e+03 2.932691149e+03 3.167847704e+03 2.675527836e+03 2.840801088e+03 3.230018814e+03 0.40 2.729270784e+03 2.556142247e+03 2.764126630e+03 2.332771206e+03 2.475764906e+03 2.815634660e+03 0.42 2.395115433e+03 2.237425789e+03 2.422262565e+03 2.042522934e+03 2.166782857e+03 2.464974559e+03 0.44 2.110257711e+03 1.966135541e+03 2.131119032e+03 1.795360987e+03 1.903775861e+03 2.166544845e+03 0.46 1.866125251e+03 1.734005461e+03 1.881853247e+03 1.583796014e+03 1.678736062e+03 1.911221691e+03 0.48 1.655854062e+03 1.534416714e+03 1.667387034e+03 1.401827125e+03 1.485250070e+03 1.691704041e+03 0.50 1.473906825e+03 1.362029872e+03 1.482012223e+03 1.244610302e+03 1.318143194e+03 1.502105674e+03 0.52 1.315785606e+03 1.212508033e+03 1.321093710e+03 1.108208636e+03 1.173211578e+03 1.337648283e+03 0.54 1.177813160e+03 1.082255643e+03 1.180843459e+03 9.894020459e+02 1.047018206e+03 1.194427931e+03 0.56 1.056964878e+03 9.637655487e+02 1.058146875e+03 8.855409446e+02 9.367360871e+02 1.069235663e+03 0.58 9.507388162e+02 8.538701955e+02 9.504285457e+02 7.944329653e+02 8.400269272e+02 9.594188230e+02 0.60 8.570541847e+02 7.531682447e+02 8.555474180e+02 7.142544237e+02 7.549463280e+02 8.627727970e+02 0.62 7.741715794e+02 6.617587389e+02 7.717144304e+02 6.434806809e+02 6.798692603e+02 7.774559690e+02 0.64 7.006299394e+02 5.794167273e+02 6.974274403e+02 5.808310654e+02 6.134311441e+02 7.019225457e+02 0.66 6.351963020e+02 5.057117226e+02 6.314193688e+02 5.252249402e+02 5.544808686e+02 6.348690383e+02 0.68 5.768256025e+02 4.400910316e+02 5.726167215e+02 4.757465247e+02 5.020431929e+02 5.751914621e+02 0.70 5.246283262e+02 3.819379469e+02 5.201062200e+02 4.316165687e+02 4.552884794e+02 5.219509113e+02 0.72 4.778442944e+02 3.306118914e+02 4.731077646e+02 3.921693794e+02 4.135081591e+02 4.743456724e+02 0.74 4.358213702e+02 2.854755886e+02 4.309524784e+02 3.568341505e+02 3.760947966e+02 4.316885815e+02 0.76 3.979980540e+02 2.459129655e+02 3.930647630e+02 3.251196896e+02 3.425257904e+02 3.933885230e+02 0.78 3.638891798e+02 2.113404209e+02 3.589475566e+02 2.966018623e+02 3.123499768e+02 3.589352330e+02 0.80 3.330741409e+02 1.812134056e+02 3.281701996e+02 2.709132492e+02 2.851765982e+02 3.278867924e+02 0.82 3.051871291e+02 1.550296957e+02 3.003583782e+02 2.477345700e+02 2.606661579e+02 2.998592632e+02 0.84 2.799090185e+02 1.323303698e+02 2.751866121e+02 2.267875477e+02 2.385228146e+02 2.745180749e+02 0.86 2.569606004e+02 1.126992390e+02 2.531268989e+02 2.078289608e+02 2.184880422e+02 2.515708458e+02 0.88 2.360969052e+02 9.576123800e+01 2.369189433e+02 1.906456484e+02 2.003353086e+02 2.307613616e+02 0.90 2.171024320e+02 8.118017097e+01 2.248110296e+02 1.750503133e+02 1.838656047e+02 2.118645162e+02 0.92 1.997871246e+02 6.865608826e+01 2.150933386e+02 1.608779817e+02 1.689036731e+02 1.946820473e+02 0.94 1.839829582e+02 5.792247327e+01 2.066095595e+02 1.479829998e+02 1.552948104e+02 1.790389199e+02 0.96 1.695410437e+02 4.874338805e+01 1.986098460e+02 1.362364852e+02 1.429032015e+02 1.647802584e+02 0.98 1.563291582e+02 4.091066525e+01 1.906378959e+02 1.255246901e+02 1.318870890e+02 1.517687326e+02 1.00 1.442296309e+02 3.424120291e+01 1.824451825e+02 1.154488517e+02 1.221852263e+02 1.398823195e+02 1.02 1.331250128e+02 2.857441328e+01 1.739264522e+02 1.053619247e+02 1.134783119e+02 1.290123884e+02 1.04 1.227064231e+02 2.376983893e+01 1.650716574e+02 9.551484895e+01 1.055354308e+02 1.190620447e+02 1.06 1.128558849e+02 1.970494819e+01 1.559306336e+02 8.610845183e+01 9.819188951e+01 1.098778159e+02 1.08 1.035530988e+02 1.627311851e+01 1.465875622e+02 7.726883824e+01 9.133240226e+01 1.006654129e+02 1.10 9.478192872e+01 1.338179707e+01 1.371428777e+02 6.906694180e+01 8.487799005e+01 9.146379971e+01 1.12 8.652852875e+01 1.095083760e+01 1.277008207e+02 6.153357747e+01 7.877587595e+01 8.251005063e+01 1.14 7.878000427e+01 8.911004407e+00 1.183612026e+02 5.467097347e+01 7.299176412e+01 7.396440465e+01 1.16 7.152347279e+01 7.202629115e+00 1.092142876e+02 4.846155540e+01 6.750400420e+01 6.592898332e+01 1.18 6.474544683e+01 5.774411799e+00 1.003379385e+02 4.287457436e+01 6.229924718e+01 5.846237608e+01 1.20 5.843146989e+01 4.582354188e+00 9.179637201e+01 3.787106516e+01 5.736926221e+01 5.159102094e+01 1.22 5.256594699e+01 3.588812740e+00 8.364003328e+01 3.340750793e+01 5.270865457e+01 4.531804184e+01 1.24 4.713211923e+01 2.761662885e+00 7.590621004e+01 2.943848831e+01 4.831327601e+01 3.963006341e+01 1.26 4.211214161e+01 2.073561188e+00 6.862011275e+01 2.591859236e+01 4.417915891e+01 3.450243739e+01 1.28 3.748723073e+01 1.501296296e+00 6.179621715e+01 2.280371524e+01 4.030184366e+01 2.990321313e+01 1.30 3.323785540e+01 1.025219181e+00 5.543971939e+01 2.005192865e+01 3.667599423e+01 2.579612199e+01 1.32 2.934394994e+01 6.287417307e-01 4.954800667e+01 1.762401721e+01 3.329522176e+01 2.214279285e+01 1.34 2.578513409e+01 2.979064119e-01 4.411207031e+01 1.548377063e+01 3.015205315e+01 1.890436756e+01 1.36 2.254092813e+01 2.100994281e-02 3.911781809e+01 1.359809925e+01 2.723799755e+01 1.604265299e+01 1.38 1.959095496e+01 -2.117262192e-01 3.454726168e+01 1.193702262e+01 2.454367423e+01 1.352091593e+01 1.40 1.691512357e+01 -4.084413379e-01 3.037956468e+01 1.047357218e+01 2.205897466e+01 1.130440623e+01 1.42 1.449379077e+01 -5.758823632e-01 2.659194987e+01 9.183636983e+00 1.977323987e+01 9.360675047e+00 1.44 1.230789933e+01 -7.196172637e-01 2.316046943e+01 8.045772174e+00 1.767543903e+01 7.659739491e+00 1.46 1.033909233e+01 -8.442183916e-01 2.006064561e+01 7.040990280e+00 1.575433990e+01 6.174135775e+00 1.48 8.569804248e+00 -9.534201285e-01 1.726799332e+01 6.152545446e+00 1.399866502e+01 4.878891588e+00 1.50 6.983329915e+00 -1.050253965e+00 1.475843629e+01 5.365719107e+00 1.239722998e+01 3.751442094e+00 1.52 5.563873368e+00 -1.137163574e+00 1.250862984e+01 4.667613481e+00 1.093906207e+01 2.771509060e+00 1.54 4.296578166e+00 -1.216102690e+00 1.049620240e+01 4.046955723e+00 9.613498482e+00 1.920956091e+00 1.56 3.167541537e+00 -1.288619594e+00 8.699927893e+00 3.493915675e+00 8.410263378e+00 1.183631264e+00 1.58 2.163814621e+00 -1.355928144e+00 7.099840229e+00 2.999938413e+00 7.319524855e+00 5.452050601e-01 1.60 1.273390540e+00 -1.418967667e+00 5.677299571e+00 2.557591451e+00 6.331931512e+00 -6.991532406e-03 1.62 4.851827098e-01 -1.478453350e+00 4.415019805e+00 2.160426420e+00 5.438628046e+00 -4.841239578e-01 1.64 -2.110048446e-01 -1.534918584e+00 3.297065089e+00 1.802855806e+00 4.631248686e+00 -8.960037601e-01 1.66 -8.245136511e-01 -1.588750413e+00 2.308821976e+00 1.480043775e+00 3.901886710e+00 -1.251229513e+00 1.68 -1.363871482e+00 -1.640219058e+00 1.436953636e+00 1.187808857e+00 3.243039167e+00 -1.557317467e+00 1.70 -1.836836508e+00 -1.689502445e+00 6.693406577e-01 9.225379902e-01 2.647527510e+00 -1.820821962e+00 1.72 -2.250443662e+00 -1.736706486e+00 -4.987369209e-03 6.811110059e-01 2.108399915e+00 -2.047445458e+00 1.74 -2.611051967e+00 -1.781881746e+00 -5.959257183e-01 4.608346532e-01 1.618830409e+00 -2.242138160e+00 1.76 -2.924392267e+00 -1.825037556e+00 -1.112371627e+00 2.593849439e-01 1.172044278e+00 -2.409188076e+00 1.78 -3.195614473e+00 -1.866153078e+00 -1.562302107e+00 7.475703760e-02 7.613216831e-01 -2.552301787e+00 1.80 -3.429333743e+00 -1.905187185e+00 -1.952850732e+00 -9.477821362e-02 3.801566834e-01 -2.674676553e+00 1.82 -3.629675025e+00 -1.942097907e+00 -2.290384976e+00 -2.507119663e-01 2.266822073e-02 -2.779064578e+00 1.84 -3.800315739e+00 -1.976846717e+00 -2.580608481e+00 -3.943299262e-01 -3.156762932e-01 -2.867828641e+00 1.86 -3.944526367e+00 -2.009400987e+00 -2.828657808e+00 -5.267400961e-01 -6.370981401e-01 -2.942992938e+00 1.88 -4.065208808e+00 -2.039742230e+00 -3.039159492e+00 -6.488966099e-01 -9.406741372e-01 -3.006289148e+00 1.90 -4.164932226e+00 -2.067864815e+00 -3.216278167e+00 -7.616215339e-01 -1.222339005e+00 -3.059195460e+00 1.92 -4.245966471e+00 -2.093774419e+00 -3.363760306e+00 -8.656229785e-01 -1.476368377e+00 -3.102970808e+00 1.94 -4.310313064e+00 -2.117486626e+00 -3.484973944e+00 -9.615105543e-01 -1.698070509e+00 -3.138684849e+00 1.96 -4.359733686e+00 -2.139025672e+00 -3.582944655e+00 -1.049808673e+00 -1.886149662e+00 -3.167244128e+00 1.98 -4.395776385e+00 -2.158423303e+00 -3.660388280e+00 -1.130969246e+00 -2.043108226e+00 -3.189414935e+00 2.00 -4.419799502e+00 -2.175717744e+00 -3.719740602e+00 -1.205397424e+00 -2.173711949e+00 -3.205843216e+00 2.02 -4.432996272e+00 -2.190952775e+00 -3.763184243e+00 -1.273475346e+00 -2.283019555e+00 -3.217071860e+00 2.04 -4.436437131e+00 -2.204176881e+00 -3.792673138e+00 -1.335565656e+00 -2.375201230e+00 -3.223555765e+00 2.06 -4.431100446e+00 -2.215442498e+00 -3.809954689e+00 -1.392012550e+00 -2.453284419e+00 -3.225674884e+00 2.08 -4.417881444e+00 -2.224805320e+00 -3.816589867e+00 -1.443142753e+00 -2.519382353e+00 -3.223747986e+00 2.10 -4.397599060e+00 -2.232323683e+00 -3.813971481e+00 -1.489266455e+00 -2.575011541e+00 -3.218060140e+00 2.12 -4.371002213e+00 -2.238057998e+00 -3.803340702e+00 -1.530678171e+00 -2.621333115e+00 -3.208880312e+00 2.14 -4.338775575e+00 -2.242070249e+00 -3.785802069e+00 -1.567657728e+00 -2.659298586e+00 -3.196463067e+00 2.16 -4.301544884e+00 -2.244423539e+00 -3.762337096e+00 -1.600471608e+00 -2.689727959e+00 -3.181049242e+00 2.18 -4.259881798e+00 -2.245181681e+00 -3.733816577e+00 -1.629372933e+00 -2.713349353e+00 -3.162866597e+00 2.20 -4.214308381e+00 -2.244408831e+00 -3.701011766e+00 -1.654601883e+00 -2.730819226e+00 -3.142130428e+00 2.22 -4.165301200e+00 -2.242169163e+00 -3.664604481e+00 -1.676386345e+00 -2.742733516e+00 -3.119044162e+00 2.24 -4.113295100e+00 -2.238526578e+00 -3.625196253e+00 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