# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Co # implementation = 2025--Sharifi-H--Ni-Ti-Co--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 Ti Co Co Co Ti Ni Ni Ti Ti Co Ni 0.02 1.755889355e+04 4.307816124e+05 1.680625357e+04 4.627988409e+05 6.954133520e+02 4.464903951e+05 0.04 7.730343560e+03 1.801701080e+05 7.332536242e+03 1.934542832e+05 3.373286853e+02 1.866816852e+05 0.06 4.609263256e+03 1.025931362e+05 4.327222940e+03 1.101353242e+05 2.202533478e+02 1.062855355e+05 0.08 3.124598520e+03 6.660242451e+04 2.900130663e+03 7.150221648e+04 1.626789209e+02 6.899759075e+04 0.10 2.278483070e+03 4.657294020e+04 2.088877610e+03 5.001136161e+04 1.286863023e+02 4.825083160e+04 0.12 1.742500055e+03 3.417377209e+04 1.576677558e+03 3.671185755e+04 1.063475260e+02 3.540990821e+04 0.14 1.378264378e+03 2.593965471e+04 1.230025135e+03 2.788203775e+04 9.057880543e+01 2.688364111e+04 0.16 1.117958952e+03 2.019271284e+04 9.834861733e+02 2.172048195e+04 7.885673538e+01 2.093348031e+04 0.18 9.247365684e+02 1.603076639e+04 8.015056651e+02 1.725883939e+04 6.979212447e+01 1.662474692e+04 0.20 7.770000151e+02 1.292968224e+04 6.632439931e+02 1.393465691e+04 6.256026894e+01 1.341448688e+04 0.22 6.613265741e+02 1.056621973e+04 5.557506495e+02 1.140112974e+04 5.664246515e+01 1.096788573e+04 0.24 5.689755195e+02 8.731410747e+03 4.705941922e+02 9.434101450e+03 5.169723187e+01 9.068515282e+03 0.26 4.940334956e+02 7.284927075e+03 4.020723681e+02 7.883078369e+03 4.749123708e+01 7.571054211e+03 0.28 4.323704098e+02 6.129547928e+03 3.462043138e+02 6.643823836e+03 4.386001067e+01 6.374835591e+03 0.30 3.810233024e+02 5.196158670e+03 3.001357842e+02 5.642257180e+03 4.068452969e+01 5.408305479e+03 0.32 3.378172894e+02 4.434548282e+03 2.617732056e+02 4.824576857e+03 3.787667941e+01 4.619489200e+03 0.34 3.011241328e+02 3.807559190e+03 2.295505840e+02 4.150981824e+03 3.536991671e+01 3.969930742e+03 0.36 2.697038848e+02 3.287255585e+03 2.022766162e+02 3.591559458e+03 3.311310267e+01 3.430723358e+03 0.38 2.425980712e+02 2.852342662e+03 1.790315598e+02 3.123516198e+03 3.106631805e+01 2.979836167e+03 0.40 2.190559873e+02 2.486389463e+03 1.590960763e+02 2.729270784e+03 2.919796226e+01 2.600273337e+03 0.42 1.984827933e+02 2.176580828e+03 1.419011222e+02 2.395115433e+03 2.748270276e+01 2.278781448e+03 0.44 1.804022147e+02 1.912824018e+03 1.269919412e+02 2.110257711e+03 2.589999717e+01 2.004924298e+03 0.46 1.644293306e+02 1.687100247e+03 1.140017975e+02 1.866125251e+03 2.443301251e+01 1.770411442e+03 0.48 1.502504153e+02 1.492987289e+03 1.026325185e+02 1.655854062e+03 2.306782304e+01 1.568603939e+03 0.50 1.376077819e+02 1.325303243e+03 9.263986730e+01 1.473906825e+03 2.179280593e+01 1.394145604e+03 0.52 1.262882726e+02 1.179838313e+03 8.382243489e+01 1.315785606e+03 2.059818143e+01 1.242685424e+03 0.54 1.161144078e+02 1.053150549e+03 7.601310042e+01 1.177813160e+03 1.947565845e+01 1.110666193e+03 0.56 1.069375100e+02 9.424088246e+02 6.907239696e+01 1.056964878e+03 1.841815845e+01 9.951620747e+02 0.58 9.863232328e+01 8.452713503e+02 6.288332090e+01 9.507388162e+02 1.741959864e+01 8.937529417e+02 0.60 9.109275739e+01 7.597907505e+02 5.734722814e+01 8.570541847e+02 1.647471982e+01 8.044270596e+02 0.62 8.422850057e+01 6.843394404e+02 5.238056743e+01 7.741715794e+02 1.557894875e+01 7.248871477e+02 0.64 7.796230617e+01 6.175506291e+02 4.791226509e+01 7.006299394e+02 1.472828717e+01 6.528564978e+02 0.66 7.222780021e+01 5.582712803e+02 4.388161232e+01 6.351963020e+02 1.391922168e+01 5.877720766e+02 0.68 6.696770284e+01 5.055244638e+02 4.023655193e+01 5.768256025e+02 1.314865000e+01 5.290772155e+02 0.70 6.213237706e+01 4.584790508e+02 3.693228119e+01 5.246283262e+02 1.241382040e+01 4.762075722e+02 0.72 5.767863599e+01 4.164251474e+02 3.393010403e+01 4.778442944e+02 1.171228147e+01 4.286160930e+02 0.74 5.356876047e+01 3.787541340e+02 3.119648642e+01 4.358213702e+02 1.104184029e+01 3.857872331e+02 0.76 4.976972277e+01 3.449423452e+02 2.870227403e+01 3.979980540e+02 1.040052748e+01 3.472441510e+02 0.78 4.650861517e+01 3.145376557e+02 2.642204115e+01 3.638891798e+02 9.786567785e+00 3.125513818e+02 0.80 4.707442179e+01 2.871484355e+02 2.433354795e+01 3.330741409e+02 9.198355166e+00 2.813147154e+02 0.82 5.093200490e+01 2.624343921e+02 2.241728522e+01 3.051871291e+02 8.634431727e+00 2.531794044e+02 0.84 5.653282195e+01 2.400989552e+02 2.065609142e+01 2.799090185e+02 8.093469684e+00 2.278274597e+02 0.86 6.278349421e+01 2.198829288e+02 1.903482994e+01 2.569606004e+02 7.574255981e+00 2.049745335e+02 0.88 6.893501043e+01 2.015591625e+02 1.754011533e+01 2.360969052e+02 7.075679039e+00 1.843666853e+02 0.90 7.449743998e+01 1.849280744e+02 1.616008105e+01 2.171024320e+02 6.596717331e+00 1.657772291e+02 0.92 7.917342608e+01 1.698138758e+02 1.488418161e+01 1.997871246e+02 6.136429518e+00 1.490037725e+02 0.94 8.280651033e+01 1.560613679e+02 1.370302335e+01 1.839829582e+02 5.693945848e+00 1.338654924e+02 0.96 8.534127555e+01 1.435332248e+02 1.260821961e+01 1.695410437e+02 5.268460691e+00 1.202006787e+02 0.98 8.679277487e+01 1.321076774e+02 1.159229774e+01 1.563291582e+02 4.859226001e+00 1.078645429e+02 1.00 8.722328493e+01 1.216765299e+02 1.071172926e+01 1.442296309e+02 4.465545585e+00 9.672727434e+01 1.02 8.672482864e+01 1.121434630e+02 1.040647050e+01 1.331250128e+02 4.086770074e+00 8.667233378e+01 1.04 8.540619166e+01 1.034225496e+02 1.056801911e+01 1.227064231e+02 3.722292535e+00 7.759495385e+01 1.06 8.338344970e+01 9.530980908e+01 1.100832979e+01 1.128558849e+02 3.375393588e+00 6.940082651e+01 1.08 8.077320952e+01 8.715041994e+01 1.158730555e+01 1.035530988e+02 3.125213582e+00 6.200495709e+01 1.10 7.768793475e+01 7.907839665e+01 1.220298445e+01 9.478192872e+01 2.975852798e+00 5.533065970e+01 1.12 7.423286271e+01 7.127829029e+01 1.278347187e+01 8.652852875e+01 2.895310629e+00 4.930867804e+01 1.14 7.050411603e+01 6.387210674e+01 1.328035776e+01 7.878000427e+01 2.858122200e+00 4.387641495e+01 1.16 6.658770721e+01 5.693485110e+01 1.366336050e+01 7.152347279e+01 2.844248542e+00 3.897725315e+01 1.18 6.255919114e+01 5.050670284e+01 1.391599863e+01 6.474544683e+01 2.838204793e+00 3.455995731e+01 1.20 5.848378049e+01 4.460243868e+01 1.403210742e+01 5.843146989e+01 2.828304691e+00 3.057814501e+01 1.22 5.441678257e+01 3.921868632e+01 1.401305334e+01 5.256594699e+01 2.806007567e+00 2.698981631e+01 1.24 5.040424294e+01 3.433946678e+01 1.386552617e+01 4.713211923e+01 2.765357191e+00 2.375693575e+01 1.26 4.648371660e+01 2.994040276e+01 1.359980194e+01 4.211214161e+01 2.702500241e+00 2.084505833e+01 1.28 4.268510373e+01 2.599188080e+01 1.322839235e+01 3.748723073e+01 2.615275187e+00 1.822299399e+01 1.30 3.903150240e+01 2.246139952e+01 1.276500876e+01 3.323785540e+01 2.502863215e+00 1.586250651e+01 1.32 3.554004934e+01 1.931528857e+01 1.222378009e+01 2.934394994e+01 2.365492715e+00 1.373804131e+01 1.34 3.222272372e+01 1.651994089e+01 1.161867596e+01 2.578513409e+01 2.204190950e+00 1.182647953e+01 1.36 2.908709947e+01 1.404267358e+01 1.096309326e+01 2.254092813e+01 2.020576632e+00 1.010691554e+01 1.38 2.613703885e+01 1.185230548e+01 1.026957275e+01 1.959095496e+01 1.816687721e+00 8.560454247e+00 1.40 2.337332075e+01 9.919522037e+00 9.549617428e+00 1.691512357e+01 1.594839920e+00 7.170027281e+00 1.42 2.079420341e+01 8.217081914e+00 8.813589923e+00 1.449379077e+01 1.357511381e+00 5.920225463e+00 1.44 1.839592295e+01 6.719906842e+00 8.070670477e+00 1.230789933e+01 1.107249919e+00 4.797145861e+00 1.46 1.617312925e+01 5.405088406e+00 7.328859961e+00 1.033909233e+01 8.465994421e-01 3.788252604e+00 1.48 1.411926394e+01 4.251835952e+00 6.595016073e+00 8.569804248e+00 5.780426412e-01 2.882249682e+00 1.50 1.222688434e+01 3.241384692e+00 5.874912968e+00 6.983329915e+00 3.039574459e-01 2.068964758e+00 1.52 1.048793828e+01 2.356879051e+00 5.173316173e+00 5.563873368e+00 2.658497404e-02 1.339243375e+00 1.54 8.893994681e+00 1.583240951e+00 4.494067249e+00 4.296578166e+00 -2.519929042e-01 6.848521694e-01 1.56 7.436434523e+00 9.070315153e-01 3.840173123e+00 3.167541537e+00 -5.298680809e-01 9.839066907e-02 1.58 6.106606898e+00 3.163119369e-01 3.213896486e+00 2.163814621e+00 -8.053142882e-01 -4.267890123e-01 1.60 4.895954590e+00 -1.994931640e-01 2.616844867e+00 1.273390540e+00 -1.076789893e+00 -8.966555297e-01 1.62 3.796113122e+00 -6.497264730e-01 2.050056094e+00 4.851827098e-01 -1.342936558e+00 -1.316564948e+00 1.64 2.798987114e+00 -1.042621397e+00 1.514078941e+00 -2.110048446e-01 -1.602574650e+00 -1.691321369e+00 1.66 1.896807179e+00 -1.385417333e+00 1.009048142e+00 -8.245136511e-01 -1.854696122e+00 -2.025232118e+00 1.68 1.082170545e+00 -1.684465835e+00 5.347530456e-01 -1.363871482e+00 -2.098455587e+00 -2.322157739e+00 1.70 3.480680021e-01 -1.945327976e+00 9.069987130e-02 -1.836836508e+00 -2.333160086e+00 -2.585557399e+00 1.72 -3.121004867e-01 -2.172862963e+00 -3.238325315e-01 -2.250443662e+00 -2.558257986e+00 -2.818530051e+00 1.74 -9.045192695e-01 -2.371308166e+00 -7.097433088e-01 -2.611051967e+00 -2.773327430e+00 -3.023851785e+00 1.76 -1.434957983e+00 -2.544351324e+00 -1.068066249e+00 -2.924392267e+00 -2.978064589e+00 -3.204019477e+00 1.78 -1.908778585e+00 -2.695195276e+00 -1.399932178e+00 -3.195614473e+00 -3.172271981e+00 -3.361306189e+00 1.80 -2.330947260e+00 -2.826615835e+00 -1.706536679e+00 -3.429333743e+00 -3.355847063e+00 -3.497789222e+00 1.82 -2.706048276e+00 -2.941013364e+00 -1.989112675e+00 -3.629675025e+00 -3.528771197e+00 -3.615366661e+00 1.84 -3.038300886e+00 -3.040458520e+00 -2.248907467e+00 -3.800315739e+00 -3.691099157e+00 -3.715772365e+00 1.86 -3.331578229e+00 -3.126732922e+00 -2.487163754e+00 -3.944526367e+00 -3.842949221e+00 -3.800589825e+00 1.88 -3.589427353e+00 -3.201365227e+00 -2.705104213e+00 -4.065208808e+00 -3.984493896e+00 -3.871264897e+00 1.90 -3.815091359e+00 -3.265662976e+00 -2.903919213e+00 -4.164932226e+00 -4.115951344e+00 -3.929117455e+00 1.92 -4.011535071e+00 -3.320740758e+00 -3.084757281e+00 -4.245966471e+00 -4.237577491e+00 -3.975352112e+00 1.94 -4.181468702e+00 -3.367545087e+00 -3.248717953e+00 -4.310313064e+00 -4.349658822e+00 -4.011068058e+00 1.96 -4.327369046e+00 -3.406876320e+00 -3.396846655e+00 -4.359733686e+00 -4.452505875e+00 -4.037268082e+00 1.98 -4.451498955e+00 -3.439408023e+00 -3.530131347e+00 -4.395776385e+00 -4.546447386e+00 -4.054866869e+00 2.00 -4.555925192e+00 -3.465704055e+00 -3.649500714e+00 -4.419799502e+00 -4.631825067e+00 -4.064698618e+00 2.02 -4.642534778e+00 -3.486233635e+00 -3.755826169e+00 -4.432996272e+00 -4.708988997e+00 -4.067524016e+00 2.04 -4.713050038e+00 -3.501388153e+00 -3.849928126e+00 -4.436437131e+00 -4.778293569e+00 -4.064036659e+00 2.06 -4.769042370e+00 -3.511515029e+00 -3.932580022e+00 -4.431100446e+00 -4.840093977e+00 -4.054868922e+00 2.08 -4.811944176e+00 -3.516938222e+00 -4.004511416e+00 -4.417881444e+00 -4.894743163e+00 -4.040597337e+00 2.10 -4.843055710e+00 -3.517960964e+00 -4.066410855e+00 -4.397599060e+00 -4.942589068e+00 -4.021747524e+00 2.12 -4.863559890e+00 -3.514867478e+00 -4.118928489e+00 -4.371002213e+00 -4.983972621e+00 -3.998798677e+00 2.14 -4.874535087e+00 -3.507924619e+00 -4.162678484e+00 -4.338775575e+00 -5.019226057e+00 -3.972187677e+00 2.16 -4.876963887e+00 -3.497383438e+00 -4.198241229e+00 -4.301544884e+00 -5.048671458e+00 -3.942312822e+00 2.18 -4.871741108e+00 -3.483480657e+00 -4.226165335e+00 -4.259881798e+00 -5.072619601e+00 -3.909537230e+00 2.20 -4.859681169e+00 -3.466440049e+00 -4.246969475e+00 -4.214308381e+00 -5.091369074e+00 -3.874191920e+00 2.22 -4.841524868e+00 -3.446473714e+00 -4.261144056e+00 -4.165301200e+00 -5.105205634e+00 -3.836578615e+00 2.24 -4.817945591e+00 -3.423783248e+00 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