# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti # implementation = 2025--Sharifi-H--Co-Ti--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 Co Ti Co Co 0.02 6.954133520e+02 1.680625357e+04 4.307816124e+05 0.04 3.373286853e+02 7.332536242e+03 1.801701080e+05 0.06 2.202533478e+02 4.327222940e+03 1.025931362e+05 0.08 1.626789209e+02 2.900130663e+03 6.660242451e+04 0.10 1.286863023e+02 2.088877610e+03 4.657294020e+04 0.12 1.063475260e+02 1.576677558e+03 3.417377209e+04 0.14 9.057880543e+01 1.230025135e+03 2.593965471e+04 0.16 7.885673538e+01 9.834861733e+02 2.019271284e+04 0.18 6.979212447e+01 8.015056651e+02 1.603076639e+04 0.20 6.256026894e+01 6.632439931e+02 1.292968224e+04 0.22 5.664246515e+01 5.557506495e+02 1.056621973e+04 0.24 5.169723187e+01 4.705941922e+02 8.731410747e+03 0.26 4.749123708e+01 4.020723681e+02 7.284927075e+03 0.28 4.386001067e+01 3.462043138e+02 6.129547928e+03 0.30 4.068452969e+01 3.001357842e+02 5.196158670e+03 0.32 3.787667941e+01 2.617732056e+02 4.434548282e+03 0.34 3.536991671e+01 2.295505840e+02 3.807559190e+03 0.36 3.311310267e+01 2.022766162e+02 3.287255585e+03 0.38 3.106631805e+01 1.790315598e+02 2.852342662e+03 0.40 2.919796226e+01 1.590960763e+02 2.486389463e+03 0.42 2.748270276e+01 1.419011222e+02 2.176580828e+03 0.44 2.589999717e+01 1.269919412e+02 1.912824018e+03 0.46 2.443301251e+01 1.140017975e+02 1.687100247e+03 0.48 2.306782304e+01 1.026325185e+02 1.492987289e+03 0.50 2.179280593e+01 9.263986730e+01 1.325303243e+03 0.52 2.059818143e+01 8.382243489e+01 1.179838313e+03 0.54 1.947565845e+01 7.601310042e+01 1.053150549e+03 0.56 1.841815845e+01 6.907239696e+01 9.424088246e+02 0.58 1.741959864e+01 6.288332090e+01 8.452713503e+02 0.60 1.647471982e+01 5.734722814e+01 7.597907505e+02 0.62 1.557894875e+01 5.238056743e+01 6.843394404e+02 0.64 1.472828717e+01 4.791226509e+01 6.175506291e+02 0.66 1.391922168e+01 4.388161232e+01 5.582712803e+02 0.68 1.314865000e+01 4.023655193e+01 5.055244638e+02 0.70 1.241382040e+01 3.693228119e+01 4.584790508e+02 0.72 1.171228147e+01 3.393010403e+01 4.164251474e+02 0.74 1.104184029e+01 3.119648642e+01 3.787541340e+02 0.76 1.040052748e+01 2.870227403e+01 3.449423452e+02 0.78 9.786567785e+00 2.642204115e+01 3.145376557e+02 0.80 9.198355166e+00 2.433354795e+01 2.871484355e+02 0.82 8.634431727e+00 2.241728522e+01 2.624343921e+02 0.84 8.093469684e+00 2.065609142e+01 2.400989552e+02 0.86 7.574255981e+00 1.903482994e+01 2.198829288e+02 0.88 7.075679039e+00 1.754011533e+01 2.015591625e+02 0.90 6.596717331e+00 1.616008105e+01 1.849280744e+02 0.92 6.136429518e+00 1.488418161e+01 1.698138758e+02 0.94 5.693945848e+00 1.370302335e+01 1.560613679e+02 0.96 5.268460691e+00 1.260821961e+01 1.435332248e+02 0.98 4.859226001e+00 1.159229774e+01 1.321076774e+02 1.00 4.465545585e+00 1.071172926e+01 1.216765299e+02 1.02 4.086770074e+00 1.040647050e+01 1.121434630e+02 1.04 3.722292535e+00 1.056801911e+01 1.034225496e+02 1.06 3.375393588e+00 1.100832979e+01 9.530980908e+01 1.08 3.125213582e+00 1.158730555e+01 8.715041994e+01 1.10 2.975852798e+00 1.220298445e+01 7.907839665e+01 1.12 2.895310629e+00 1.278347187e+01 7.127829029e+01 1.14 2.858122200e+00 1.328035776e+01 6.387210674e+01 1.16 2.844248542e+00 1.366336050e+01 5.693485110e+01 1.18 2.838204793e+00 1.391599863e+01 5.050670284e+01 1.20 2.828304691e+00 1.403210742e+01 4.460243868e+01 1.22 2.806007567e+00 1.401305334e+01 3.921868632e+01 1.24 2.765357191e+00 1.386552617e+01 3.433946678e+01 1.26 2.702500241e+00 1.359980194e+01 2.994040276e+01 1.28 2.615275187e+00 1.322839235e+01 2.599188080e+01 1.30 2.502863215e+00 1.276500876e+01 2.246139952e+01 1.32 2.365492715e+00 1.222378009e+01 1.931528857e+01 1.34 2.204190950e+00 1.161867596e+01 1.651994089e+01 1.36 2.020576632e+00 1.096309326e+01 1.404267358e+01 1.38 1.816687721e+00 1.026957275e+01 1.185230548e+01 1.40 1.594839920e+00 9.549617428e+00 9.919522037e+00 1.42 1.357511381e+00 8.813589923e+00 8.217081914e+00 1.44 1.107249919e+00 8.070670477e+00 6.719906842e+00 1.46 8.465994421e-01 7.328859961e+00 5.405088406e+00 1.48 5.780426412e-01 6.595016073e+00 4.251835952e+00 1.50 3.039574459e-01 5.874912968e+00 3.241384692e+00 1.52 2.658497404e-02 5.173316173e+00 2.356879051e+00 1.54 -2.519929042e-01 4.494067249e+00 1.583240951e+00 1.56 -5.298680809e-01 3.840173123e+00 9.070315153e-01 1.58 -8.053142882e-01 3.213896486e+00 3.163119369e-01 1.60 -1.076789893e+00 2.616844867e+00 -1.994931640e-01 1.62 -1.342936558e+00 2.050056094e+00 -6.497264730e-01 1.64 -1.602574650e+00 1.514078941e+00 -1.042621397e+00 1.66 -1.854696122e+00 1.009048142e+00 -1.385417333e+00 1.68 -2.098455587e+00 5.347530456e-01 -1.684465835e+00 1.70 -2.333160086e+00 9.069987130e-02 -1.945327976e+00 1.72 -2.558257986e+00 -3.238325315e-01 -2.172862963e+00 1.74 -2.773327430e+00 -7.097433088e-01 -2.371308166e+00 1.76 -2.978064589e+00 -1.068066249e+00 -2.544351324e+00 1.78 -3.172271981e+00 -1.399932178e+00 -2.695195276e+00 1.80 -3.355847063e+00 -1.706536679e+00 -2.826615835e+00 1.82 -3.528771197e+00 -1.989112675e+00 -2.941013364e+00 1.84 -3.691099157e+00 -2.248907467e+00 -3.040458520e+00 1.86 -3.842949221e+00 -2.487163754e+00 -3.126732922e+00 1.88 -3.984493896e+00 -2.705104213e+00 -3.201365227e+00 1.90 -4.115951344e+00 -2.903919213e+00 -3.265662976e+00 1.92 -4.237577491e+00 -3.084757281e+00 -3.320740758e+00 1.94 -4.349658822e+00 -3.248717953e+00 -3.367545087e+00 1.96 -4.452505875e+00 -3.396846655e+00 -3.406876320e+00 1.98 -4.546447386e+00 -3.530131347e+00 -3.439408023e+00 2.00 -4.631825067e+00 -3.649500714e+00 -3.465704055e+00 2.02 -4.708988997e+00 -3.755826169e+00 -3.486233635e+00 2.04 -4.778293569e+00 -3.849928126e+00 -3.501388153e+00 2.06 -4.840093977e+00 -3.932580022e+00 -3.511515029e+00 2.08 -4.894743163e+00 -4.004511416e+00 -3.516938222e+00 2.10 -4.942589068e+00 -4.066410855e+00 -3.517960964e+00 2.12 -4.983972621e+00 -4.118928489e+00 -3.514867478e+00 2.14 -5.019226057e+00 -4.162678484e+00 -3.507924619e+00 2.16 -5.048671458e+00 -4.198241229e+00 -3.497383438e+00 2.18 -5.072619601e+00 -4.226165335e+00 -3.483480657e+00 2.20 -5.091369074e+00 -4.246969475e+00 -3.466440049e+00 2.22 -5.105205634e+00 -4.261144056e+00 -3.446473714e+00 2.24 -5.114401778e+00 -4.269152738e+00 -3.423783248e+00 2.26 -5.119216497e+00 -4.271433828e+00 -3.398560795e+00 2.28 -5.119895193e+00 -4.268401563e+00 -3.370989970e+00 2.30 -5.116669732e+00 -4.260447282e+00 -3.341246660e+00 2.32 -5.109758860e+00 -4.247940522e+00 -3.309499698e+00 2.34 -5.099370560e+00 -4.231230039e+00 -3.275911408e+00 2.36 -5.085704123e+00 -4.210644762e+00 -3.240638025e+00 2.38 -5.068950572e+00 -4.186494710e+00 -3.203830010e+00 2.40 -5.049292959e+00 -4.159071858e+00 -3.165632244e+00 2.42 -5.026906646e+00 -4.128650975e+00 -3.126184148e+00 2.44 -5.001959579e+00 -4.095490433e+00 -3.085619711e+00 2.46 -4.974612548e+00 -4.059832995e+00 -3.044067470e+00 2.48 -4.945019448e+00 -4.021906582e+00 -3.001650435e+00 2.50 -4.913327519e+00 -3.981937696e+00 -2.958485995e+00 2.52 -4.879677588e+00 -3.940204575e+00 -2.914685615e+00 2.54 -4.844204299e+00 -3.896980269e+00 -2.870354222e+00 2.56 -4.807036335e+00 -3.852508687e+00 -2.825590835e+00 2.58 -4.768296637e+00 -3.807007351e+00 -2.780488716e+00 2.60 -4.728102613e+00 -3.760669940e+00 -2.735135327e+00 2.62 -4.686566338e+00 -3.713668613e+00 -2.689612355e+00 2.64 -4.643794755e+00 -3.666156129e+00 -2.643995766e+00 2.66 -4.599889863e+00 -3.618267787e+00 -2.598355920e+00 2.68 -4.554948904e+00 -3.570123181e+00 -2.552757730e+00 2.70 -4.509064541e+00 -3.521827801e+00 -2.507260861e+00 2.72 -4.462325034e+00 -3.473474486e+00 -2.461919961e+00 2.74 -4.414814404e+00 -3.425144737e+00 -2.416784927e+00 2.76 -4.366612603e+00 -3.376909910e+00 -2.371901178e+00 2.78 -4.317795666e+00 -3.328832292e+00 -2.327309949e+00 2.80 -4.268435868e+00 -3.280966068e+00 -2.283048583e+00 2.82 -4.218601872e+00 -3.233358203e+00 -2.239150822e+00 2.84 -4.168358870e+00 -3.186049231e+00 -2.195647085e+00 2.86 -4.117768725e+00 -3.139073963e+00 -2.152564730e+00 2.88 -4.066890102e+00 -3.092462133e+00 -2.109928310e+00 2.90 -4.015778603e+00 -3.046238972e+00 -2.067759796e+00 2.92 -3.964486886e+00 -3.000425723e+00 -2.026078791e+00 2.94 -3.913069046e+00 -2.955040113e+00 -1.984902713e+00 2.96 -3.861592177e+00 -2.910096766e+00 -1.944246978e+00 2.98 -3.810121641e+00 -2.865607579e+00 -1.904125141e+00 3.00 -3.758716939e+00 -2.821582057e+00 -1.864549048e+00 3.02 -3.707432161e+00 -2.778027615e+00 -1.825528954e+00 3.04 -3.656316393e+00 -2.734949844e+00 -1.787073640e+00 3.06 -3.605414104e+00 -2.692352752e+00 -1.749190518e+00 3.08 -3.554765500e+00 -2.650238978e+00 -1.711885726e+00 3.10 -3.504406851e+00 -2.608609979e+00 -1.675164219e+00 3.12 -3.454370806e+00 -2.567466198e+00 -1.639029848e+00 3.14 -3.404686668e+00 -2.526807218e+00 -1.603485442e+00 3.16 -3.355380664e+00 -2.486631889e+00 -1.568532873e+00 3.18 -3.306476188e+00 -2.446938443e+00 -1.534173132e+00 3.20 -3.257994029e+00 -2.407724602e+00 -1.500406384e+00 3.22 -3.209952581e+00 -2.368987661e+00 -1.467232035e+00 3.24 -3.162368038e+00 -2.330724569e+00 -1.434648781e+00 3.26 -3.115254575e+00 -2.292931995e+00 -1.402654669e+00 3.28 -3.068624517e+00 -2.255606390e+00 -1.371247138e+00 3.30 -3.022488492e+00 -2.218744031e+00 -1.340423075e+00 3.32 -2.976855578e+00 -2.182341070e+00 -1.310178851e+00 3.34 -2.931733431e+00 -2.146393567e+00 -1.280510368e+00 3.36 -2.887128414e+00 -2.110897518e+00 -1.251413098e+00 3.38 -2.843045707e+00 -2.075848886e+00 -1.222882117e+00 3.40 -2.799489413e+00 -2.041243614e+00 -1.194912145e+00 3.42 -2.756462657e+00 -2.007077645e+00 -1.167497573e+00 3.44 -2.713967676e+00 -1.973346930e+00 -1.140632500e+00 3.46 -2.672005899e+00 -1.940047439e+00 -1.114310759e+00 3.48 -2.630578031e+00 -1.907175159e+00 -1.088525943e+00 3.50 -2.589684116e+00 -1.874726097e+00 -1.063271436e+00 3.52 -2.549323610e+00 -1.842696276e+00 -1.038540433e+00 3.54 -2.509495437e+00 -1.811081724e+00 -1.014325962e+00 3.56 -2.470198050e+00 -1.779878463e+00 -9.906209099e-01 3.58 -2.431429478e+00 -1.749082485e+00 -9.674180378e-01 3.60 -2.393187376e+00 -1.718689731e+00 -9.447100017e-01 3.62 -2.355469071e+00 -1.688696051e+00 -9.224893696e-01 3.64 -2.318271596e+00 -1.659097156e+00 -9.007486372e-01 3.66 -2.281591734e+00 -1.629888555e+00 -8.794802436e-01 3.68 -2.245426045e+00 -1.601065468e+00 -8.586765849e-01 3.70 -2.209770898e+00 -1.572622702e+00 -8.383300276e-01 3.72 -2.174622496e+00 -1.544554494e+00 -8.184329207e-01 3.74 -2.139976899e+00 -1.516854276e+00 -7.989776070e-01 3.76 -2.105830042e+00 -1.489514354e+00 -7.799564337e-01 3.78 -2.072177750e+00 -1.462525445e+00 -7.613617621e-01 3.80 -2.039015755e+00 -1.435876003e+00 -7.431859766e-01 3.82 -2.006339700e+00 -1.409551239e+00 -7.254214934e-01 3.84 -1.974145150e+00 -1.383531644e+00 -7.080607677e-01 3.86 -1.942427597e+00 -1.357790770e+00 -6.910963011e-01 3.88 -1.911182465e+00 -1.332291822e+00 -6.745206481e-01 3.90 -1.880405111e+00 -1.306982371e+00 -6.583264223e-01 3.92 -1.850090830e+00 -1.281786013e+00 -6.425063011e-01 3.94 -1.820234853e+00 -1.256589091e+00 -6.270530314e-01 3.96 -1.790832346e+00 -1.231219324e+00 -6.119594338e-01 3.98 -1.761878404e+00 -1.205411241e+00 -5.972184064e-01 4.00 -1.733368034e+00 -1.178750448e+00 -5.828229287e-01 4.02 -1.705296125e+00 -1.150585369e+00 -5.687660642e-01 4.04 -1.677657385e+00 -1.119894074e+00 -5.550409636e-01 4.06 -1.650446233e+00 -1.085105635e+00 -5.416408669e-01 4.08 -1.623656597e+00 -1.043929537e+00 -5.285591053e-01 4.10 -1.597281546e+00 -9.934013181e-01 -5.157891024e-01 4.12 -1.571312621e+00 -9.306352316e-01 -5.033243762e-01 4.14 -1.545738573e+00 -8.548688173e-01 -4.911585389e-01 4.16 -1.520542945e+00 -7.702480388e-01 -4.792852982e-01 4.18 -1.495699299e+00 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