# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Ni # implementation = 2025--Sharifi-H--Fe-Ti-Ni--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 Ti Ti Fe Ti Ni Ni Fe Ni Ni Ti Fe Fe 0.02 6.954133520e+02 1.617866041e+04 4.627988409e+05 4.301791529e+05 1.755889355e+04 4.000875199e+05 0.04 3.373286853e+02 7.053863316e+03 1.934542832e+05 1.799099401e+05 7.730343560e+03 1.675325584e+05 0.06 2.202533478e+02 4.158635013e+03 1.101353242e+05 1.024387192e+05 4.609263256e+03 9.548852264e+04 0.08 1.626789209e+02 2.783666409e+03 7.150221648e+04 6.649718851e+04 3.124598520e+03 6.204120064e+04 0.10 1.286863023e+02 2.002058202e+03 5.001136161e+04 4.649527053e+04 2.278483070e+03 4.341559740e+04 0.12 1.063475260e+02 1.508649948e+03 3.671185755e+04 3.411336853e+04 1.742500055e+03 3.187892766e+04 0.14 9.057880543e+01 1.174809506e+03 2.788203775e+04 2.589090396e+04 1.378264378e+03 2.421338265e+04 0.16 7.885673538e+01 9.374782457e+02 2.172048195e+04 2.015226332e+04 1.117958952e+03 1.886035540e+04 0.18 6.979212447e+01 7.623855485e+02 1.725883939e+04 1.599647958e+04 9.247365684e+02 1.498155631e+04 0.20 6.256026894e+01 6.294414439e+02 1.393465691e+04 1.290012311e+04 7.770000151e+02 1.208985465e+04 0.22 5.664246515e+01 5.261597235e+02 1.140112974e+04 1.054038649e+04 6.613265741e+02 9.884764039e+03 0.24 5.169723187e+01 4.444104604e+02 9.434101450e+03 8.708581416e+03 5.689755195e+02 8.171982361e+03 0.26 4.749123708e+01 3.786949385e+02 7.883078369e+03 7.264567354e+03 4.940334956e+02 6.820996645e+03 0.28 4.386001067e+01 3.251741958e+02 6.643823836e+03 6.111253442e+03 4.323704098e+02 5.741359459e+03 0.30 4.068452969e+01 2.810956279e+02 5.642257180e+03 5.179617333e+03 3.810233024e+02 4.868749574e+03 0.32 3.787667941e+01 2.444401583e+02 4.824576857e+03 4.419515019e+03 3.378172894e+02 4.156420575e+03 0.34 3.536991671e+01 2.136974847e+02 4.150981824e+03 3.793838515e+03 3.011241328e+02 3.569764456e+03 0.36 3.311310267e+01 1.877186532e+02 3.591559458e+03 3.274689314e+03 2.697038848e+02 3.082750729e+03 0.38 3.106631805e+01 1.656166102e+02 3.123516198e+03 2.840801088e+03 2.425980712e+02 2.675527836e+03 0.40 2.919796226e+01 1.466975846e+02 2.729270784e+03 2.475764906e+03 2.190559873e+02 2.332771206e+03 0.42 2.748270276e+01 1.304127664e+02 2.395115433e+03 2.166782857e+03 1.984827933e+02 2.042522934e+03 0.44 2.589999717e+01 1.163235837e+02 2.110257711e+03 1.903775861e+03 1.804022147e+02 1.795360987e+03 0.46 2.443301251e+01 1.040763720e+02 1.866125251e+03 1.678736062e+03 1.644293306e+02 1.583796014e+03 0.48 2.306782304e+01 9.338361006e+01 1.655854062e+03 1.485250070e+03 1.502504153e+02 1.401827125e+03 0.50 2.179280593e+01 8.400981316e+01 1.473906825e+03 1.318143194e+03 1.376077819e+02 1.244610302e+03 0.52 2.059818143e+01 7.576081980e+01 1.315785606e+03 1.173211578e+03 1.262882726e+02 1.108208636e+03 0.54 1.947565845e+01 6.847555481e+01 1.177813160e+03 1.047018206e+03 1.161144078e+02 9.894020459e+02 0.56 1.841815845e+01 6.201962989e+01 1.056964878e+03 9.367360871e+02 1.069375100e+02 8.855409446e+02 0.58 1.741959864e+01 5.628033623e+01 9.507388162e+02 8.400269272e+02 9.863232328e+01 7.944329653e+02 0.60 1.647471982e+01 5.116268496e+01 8.570541847e+02 7.549463280e+02 9.109275739e+01 7.142544237e+02 0.62 1.557894875e+01 4.658240885e+01 7.741715794e+02 6.798692603e+02 8.422850057e+01 6.434806809e+02 0.64 1.472828717e+01 4.431124390e+01 7.006299394e+02 6.134311441e+02 7.796230617e+01 5.808310654e+02 0.66 1.391922168e+01 4.501005922e+01 6.351963020e+02 5.544808686e+02 7.222780021e+01 5.252249402e+02 0.68 1.314865000e+01 4.744141655e+01 5.768256025e+02 5.020431929e+02 6.696770284e+01 4.757465247e+02 0.70 1.241382040e+01 5.072044171e+01 5.246283262e+02 4.552884794e+02 6.213237706e+01 4.316165687e+02 0.72 1.171228147e+01 5.423181234e+01 4.778442944e+02 4.135081591e+02 5.767863599e+01 3.921693794e+02 0.74 1.104184029e+01 5.756248318e+01 4.358213702e+02 3.760947966e+02 5.356876047e+01 3.568341505e+02 0.76 1.040052748e+01 6.044973597e+01 3.979980540e+02 3.425257904e+02 4.976972277e+01 3.251196896e+02 0.78 9.786567785e+00 6.274117440e+01 3.638891798e+02 3.123499768e+02 4.650861517e+01 2.966018623e+02 0.80 9.198355166e+00 6.436407412e+01 3.330741409e+02 2.851765982e+02 4.707442179e+01 2.709132492e+02 0.82 8.634431727e+00 6.530198067e+01 3.051871291e+02 2.606661579e+02 5.093200490e+01 2.477345700e+02 0.84 8.093469684e+00 6.557697368e+01 2.799090185e+02 2.385228146e+02 5.653282195e+01 2.267875477e+02 0.86 7.574255981e+00 6.523633895e+01 2.569606004e+02 2.184880422e+02 6.278349421e+01 2.078289608e+02 0.88 7.075679039e+00 6.434264774e+01 2.360969052e+02 2.003353086e+02 6.893501043e+01 1.906456484e+02 0.90 6.596717331e+00 6.296648263e+01 2.171024320e+02 1.838656047e+02 7.449743998e+01 1.750503133e+02 0.92 6.136429518e+00 6.118119558e+01 1.997871246e+02 1.689036731e+02 7.917342608e+01 1.608779817e+02 0.94 5.693945848e+00 5.905922371e+01 1.839829582e+02 1.552948104e+02 8.280651033e+01 1.479829998e+02 0.96 5.268460691e+00 5.666959110e+01 1.695410437e+02 1.429032015e+02 8.534127555e+01 1.362364852e+02 0.98 4.859226001e+00 5.407630300e+01 1.563291582e+02 1.318870890e+02 8.679277487e+01 1.255246901e+02 1.00 4.465545585e+00 5.133740821e+01 1.442296309e+02 1.221852263e+02 8.722328493e+01 1.154488517e+02 1.02 4.086770074e+00 4.850454989e+01 1.331250128e+02 1.134783119e+02 8.672482864e+01 1.053619247e+02 1.04 3.722292535e+00 4.562287036e+01 1.227064231e+02 1.055354308e+02 8.540619166e+01 9.551484895e+01 1.06 3.375393588e+00 4.273116490e+01 1.128558849e+02 9.819188951e+01 8.338344970e+01 8.610845183e+01 1.08 3.125213582e+00 3.986220190e+01 1.035530988e+02 9.133240226e+01 8.077320952e+01 7.726883824e+01 1.10 2.975852798e+00 3.704315168e+01 9.478192872e+01 8.487799005e+01 7.768793475e+01 6.906694180e+01 1.12 2.895310629e+00 3.429607648e+01 8.652852875e+01 7.877587595e+01 7.423286271e+01 6.153357747e+01 1.14 2.858122200e+00 3.163844763e+01 7.878000427e+01 7.299176412e+01 7.050411603e+01 5.467097347e+01 1.16 2.844248542e+00 2.908366772e+01 7.152347279e+01 6.750400420e+01 6.658770721e+01 4.846155540e+01 1.18 2.838204793e+00 2.664157815e+01 6.474544683e+01 6.229924718e+01 6.255919114e+01 4.287457436e+01 1.20 2.828304691e+00 2.431894159e+01 5.843146989e+01 5.736926221e+01 5.848378049e+01 3.787106516e+01 1.22 2.806007567e+00 2.211989218e+01 5.256594699e+01 5.270865457e+01 5.441678257e+01 3.340750793e+01 1.24 2.765357191e+00 2.004634792e+01 4.713211923e+01 4.831327601e+01 5.040424294e+01 2.943848831e+01 1.26 2.702500241e+00 1.809838445e+01 4.211214161e+01 4.417915891e+01 4.648371660e+01 2.591859236e+01 1.28 2.615275187e+00 1.627456938e+01 3.748723073e+01 4.030184366e+01 4.268510373e+01 2.280371524e+01 1.30 2.502863215e+00 1.457225796e+01 3.323785540e+01 3.667599423e+01 3.903150240e+01 2.005192865e+01 1.32 2.365492715e+00 1.298785245e+01 2.934394994e+01 3.329522176e+01 3.554004934e+01 1.762401721e+01 1.34 2.204190950e+00 1.151702695e+01 2.578513409e+01 3.015205315e+01 3.222272372e+01 1.548377063e+01 1.36 2.020576632e+00 1.015492063e+01 2.254092813e+01 2.723799755e+01 2.908709947e+01 1.359809925e+01 1.38 1.816687721e+00 8.896302178e+00 1.959095496e+01 2.454367423e+01 2.613703885e+01 1.193702262e+01 1.40 1.594839920e+00 7.735708194e+00 1.691512357e+01 2.205897466e+01 2.337332075e+01 1.047357218e+01 1.42 1.357511381e+00 6.667558392e+00 1.449379077e+01 1.977323987e+01 2.079420341e+01 9.183636983e+00 1.44 1.107249919e+00 5.686250300e+00 1.230789933e+01 1.767543903e+01 1.839592295e+01 8.045772174e+00 1.46 8.465994421e-01 4.786235943e+00 1.033909233e+01 1.575433990e+01 1.617312925e+01 7.040990280e+00 1.48 5.780426412e-01 3.962082863e+00 8.569804248e+00 1.399866502e+01 1.411926394e+01 6.152545446e+00 1.50 3.039574459e-01 3.208521580e+00 6.983329915e+00 1.239722998e+01 1.222688434e+01 5.365719107e+00 1.52 2.658497404e-02 2.520481658e+00 5.563873368e+00 1.093906207e+01 1.048793828e+01 4.667613481e+00 1.54 -2.519929042e-01 1.893117869e+00 4.296578166e+00 9.613498482e+00 8.893994681e+00 4.046955723e+00 1.56 -5.298680809e-01 1.321828090e+00 3.167541537e+00 8.410263378e+00 7.436434523e+00 3.493915675e+00 1.58 -8.053142882e-01 8.022643762e-01 2.163814621e+00 7.319524855e+00 6.106606898e+00 2.999938413e+00 1.60 -1.076789893e+00 3.303383140e-01 1.273390540e+00 6.331931512e+00 4.895954590e+00 2.557591451e+00 1.62 -1.342936558e+00 -9.777817531e-02 4.851827098e-01 5.438628046e+00 3.796113122e+00 2.160426420e+00 1.64 -1.602574650e+00 -4.856557074e-01 -2.110048446e-01 4.631248686e+00 2.798987114e+00 1.802855806e+00 1.66 -1.854696122e+00 -8.366132610e-01 -8.245136511e-01 3.901886710e+00 1.896807179e+00 1.480043775e+00 1.68 -2.098455587e+00 -1.153726169e+00 -1.363871482e+00 3.243039167e+00 1.082170545e+00 1.187808857e+00 1.70 -2.333160086e+00 -1.439835803e+00 -1.836836508e+00 2.647527510e+00 3.480680021e-01 9.225379902e-01 1.72 -2.558257986e+00 -1.697560462e+00 -2.250443662e+00 2.108399915e+00 -3.121004867e-01 6.811110059e-01 1.74 -2.773327430e+00 -1.929307007e+00 -2.611051967e+00 1.618830409e+00 -9.045192695e-01 4.608346532e-01 1.76 -2.978064589e+00 -2.137283117e+00 -2.924392267e+00 1.172044278e+00 -1.434957983e+00 2.593849439e-01 1.78 -3.172271981e+00 -2.323511561e+00 -3.195614473e+00 7.613216831e-01 -1.908778585e+00 7.475703760e-02 1.80 -3.355847063e+00 -2.489846161e+00 -3.429333743e+00 3.801566834e-01 -2.330947260e+00 -9.477821362e-02 1.82 -3.528771197e+00 -2.637986121e+00 -3.629675025e+00 2.266822073e-02 -2.706048276e+00 -2.507119663e-01 1.84 -3.691099157e+00 -2.769488991e+00 -3.800315739e+00 -3.156762932e-01 -3.038300886e+00 -3.943299262e-01 1.86 -3.842949221e+00 -2.885782525e+00 -3.944526367e+00 -6.370981401e-01 -3.331578229e+00 -5.267400961e-01 1.88 -3.984493896e+00 -2.988175571e+00 -4.065208808e+00 -9.406741372e-01 -3.589427353e+00 -6.488966099e-01 1.90 -4.115951344e+00 -3.077868002e+00 -4.164932226e+00 -1.222339005e+00 -3.815091359e+00 -7.616215339e-01 1.92 -4.237577491e+00 -3.155959830e+00 -4.245966471e+00 -1.476368377e+00 -4.011535071e+00 -8.656229785e-01 1.94 -4.349658822e+00 -3.223459550e+00 -4.310313064e+00 -1.698070509e+00 -4.181468702e+00 -9.615105543e-01 1.96 -4.452505875e+00 -3.281291766e+00 -4.359733686e+00 -1.886149662e+00 -4.327369046e+00 -1.049808673e+00 1.98 -4.546447386e+00 -3.330304183e+00 -4.395776385e+00 -2.043108226e+00 -4.451498955e+00 -1.130969246e+00 2.00 -4.631825067e+00 -3.371274009e+00 -4.419799502e+00 -2.173711949e+00 -4.555925192e+00 -1.205397424e+00 2.02 -4.708988997e+00 -3.404913800e+00 -4.432996272e+00 -2.283019555e+00 -4.642534778e+00 -1.273475346e+00 2.04 -4.778293569e+00 -3.431876829e+00 -4.436437131e+00 -2.375201230e+00 -4.713050038e+00 -1.335565656e+00 2.06 -4.840093977e+00 -3.452761987e+00 -4.431100446e+00 -2.453284419e+00 -4.769042370e+00 -1.392012550e+00 2.08 -4.894743163e+00 -3.468117559e+00 -4.417881444e+00 -2.519382353e+00 -4.811944176e+00 -1.443142753e+00 2.10 -4.942589068e+00 -3.478440527e+00 -4.397599060e+00 -2.575011541e+00 -4.843055710e+00 -1.489266455e+00 2.12 -4.983972621e+00 -3.484184533e+00 -4.371002213e+00 -2.621333115e+00 -4.863559890e+00 -1.530678171e+00 2.14 -5.019226057e+00 -3.485766361e+00 -4.338775575e+00 -2.659298586e+00 -4.874535087e+00 -1.567657728e+00 2.16 -5.048671458e+00 -3.483568879e+00 -4.301544884e+00 -2.689727959e+00 -4.876963887e+00 -1.600471608e+00 2.18 -5.072619601e+00 -3.477943711e+00 -4.259881798e+00 -2.713349353e+00 -4.871741108e+00 -1.629372933e+00 2.20 -5.091369074e+00 -3.469213701e+00 -4.214308381e+00 -2.730819226e+00 -4.859681169e+00 -1.654601883e+00 2.22 -5.105205634e+00 -3.457675175e+00 -4.165301200e+00 -2.742733516e+00 -4.841524868e+00 -1.676386345e+00 2.24 -5.114401778e+00 -3.443600024e+00 -4.113295100e+00 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