# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Co # implementation = 2025--Sharifi-H--Fe-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 Fe Ti Co Fe Ti Ti Fe Fe Co Ti Co Co 0.02 1.617866041e+04 4.151468523e+05 6.954133520e+02 4.000875199e+05 1.680625357e+04 4.307816124e+05 0.04 7.053863316e+03 1.737325163e+05 3.373286853e+02 1.675325584e+05 7.332536242e+03 1.801701080e+05 0.06 4.158635013e+03 9.897336918e+04 2.202533478e+02 9.548852264e+04 4.327222940e+03 1.025931362e+05 0.08 2.783666409e+03 6.427784945e+04 1.626789209e+02 6.204120064e+04 2.900130663e+03 6.660242451e+04 0.10 2.002058202e+03 4.496325285e+04 1.286863023e+02 4.341559740e+04 2.088877610e+03 4.657294020e+04 0.12 1.508649948e+03 3.300329443e+04 1.063475260e+02 3.187892766e+04 1.576677558e+03 3.417377209e+04 0.14 1.174809506e+03 2.505872675e+04 9.057880543e+01 2.421338265e+04 1.230025135e+03 2.593965471e+04 0.16 9.374782457e+02 1.951240785e+04 7.885673538e+01 1.886035540e+04 9.834861733e+02 2.019271284e+04 0.18 7.623855485e+02 1.549468987e+04 6.979212447e+01 1.498155631e+04 8.015056651e+02 1.603076639e+04 0.20 6.294414439e+02 1.250028004e+04 6.256026894e+01 1.208985465e+04 6.632439931e+02 1.292968224e+04 0.22 5.261597235e+02 1.021752284e+04 5.664246515e+01 9.884764039e+03 5.557506495e+02 1.056621973e+04 0.24 4.444104604e+02 8.444916866e+03 5.169723187e+01 8.171982361e+03 4.705941922e+02 8.731410747e+03 0.26 3.786949385e+02 7.047130720e+03 4.749123708e+01 6.820996645e+03 4.020723681e+02 7.284927075e+03 0.28 3.251741958e+02 5.930391613e+03 4.386001067e+01 5.741359459e+03 3.462043138e+02 6.129547928e+03 0.30 2.810956279e+02 5.028024825e+03 4.068452969e+01 4.868749574e+03 3.001357842e+02 5.196158670e+03 0.32 2.444401583e+02 4.291582744e+03 3.787667941e+01 4.156420575e+03 2.617732056e+02 4.434548282e+03 0.34 2.136974847e+02 3.685205369e+03 3.536991671e+01 3.569764456e+03 2.295505840e+02 3.807559190e+03 0.36 1.877186532e+02 3.181926516e+03 3.311310267e+01 3.082750729e+03 2.022766162e+02 3.287255585e+03 0.38 1.656166102e+02 2.761185811e+03 3.106631805e+01 2.675527836e+03 1.790315598e+02 2.852342662e+03 0.40 1.466975846e+02 2.407115282e+03 2.919796226e+01 2.332771206e+03 1.590960763e+02 2.486389463e+03 0.42 1.304127664e+02 2.107335971e+03 2.748270276e+01 2.042522934e+03 1.419011222e+02 2.176580828e+03 0.44 1.163235837e+02 1.852096416e+03 2.589999717e+01 1.795360987e+03 1.269919412e+02 1.912824018e+03 0.46 1.040763720e+02 1.633647230e+03 2.443301251e+01 1.583796014e+03 1.140017975e+02 1.687100247e+03 0.48 9.338361006e+01 1.445780590e+03 2.306782304e+01 1.401827125e+03 1.026325185e+02 1.492987289e+03 0.50 8.400981316e+01 1.283486546e+03 2.179280593e+01 1.244610302e+03 9.263986730e+01 1.325303243e+03 0.52 7.576081980e+01 1.142694190e+03 2.059818143e+01 1.108208636e+03 8.382243489e+01 1.179838313e+03 0.54 6.847555481e+01 1.020074511e+03 1.947565845e+01 9.894020459e+02 7.601310042e+01 1.053150549e+03 0.56 6.201962989e+01 9.128888098e+02 1.841815845e+01 8.855409446e+02 6.907239696e+01 9.424088246e+02 0.58 5.628033623e+01 8.188713902e+02 1.741959864e+01 7.944329653e+02 6.288332090e+01 8.452713503e+02 0.60 5.116268496e+01 7.361378834e+02 1.647471982e+01 7.142544237e+02 5.734722814e+01 7.597907505e+02 0.62 4.658240885e+01 6.631131607e+02 1.557894875e+01 6.434806809e+02 5.238056743e+01 6.843394404e+02 0.64 4.431124390e+01 5.984743298e+02 1.472828717e+01 5.808310654e+02 4.791226509e+01 6.175506291e+02 0.66 4.501005922e+01 5.411052752e+02 1.391922168e+01 5.252249402e+02 4.388161232e+01 5.582712803e+02 0.68 4.744141655e+01 4.900602655e+02 1.314865000e+01 4.757465247e+02 4.023655193e+01 5.055244638e+02 0.70 5.072044171e+01 4.445346547e+02 1.241382040e+01 4.316165687e+02 3.693228119e+01 4.584790508e+02 0.72 5.423181234e+01 4.038411265e+02 1.171228147e+01 3.921693794e+02 3.393010403e+01 4.164251474e+02 0.74 5.756248318e+01 3.673903885e+02 1.104184029e+01 3.568341505e+02 3.119648642e+01 3.787541340e+02 0.76 6.044973597e+01 3.346753852e+02 1.040052748e+01 3.251196896e+02 2.870227403e+01 3.449423452e+02 0.78 6.274117440e+01 3.052583204e+02 9.786567785e+00 2.966018623e+02 2.642204115e+01 3.145376557e+02 0.80 6.436407412e+01 2.787599683e+02 9.198355166e+00 2.709132492e+02 2.433354795e+01 2.871484355e+02 0.82 6.530198067e+01 2.548508125e+02 8.634431727e+00 2.477345700e+02 2.241728522e+01 2.624343921e+02 0.84 6.557697368e+01 2.332436741e+02 8.093469684e+00 2.267875477e+02 2.065609142e+01 2.400989552e+02 0.86 6.523633895e+01 2.136875668e+02 7.574255981e+00 2.078289608e+02 1.903482994e+01 2.198829288e+02 0.88 6.434264774e+01 1.959625387e+02 7.075679039e+00 1.906456484e+02 1.754011533e+01 2.015591625e+02 0.90 6.296648263e+01 1.798753372e+02 6.596717331e+00 1.750503133e+02 1.616008105e+01 1.849280744e+02 0.92 6.118119558e+01 1.652557535e+02 6.136429518e+00 1.608779817e+02 1.488418161e+01 1.698138758e+02 0.94 5.905922371e+01 1.519535204e+02 5.693945848e+00 1.479829998e+02 1.370302335e+01 1.560613679e+02 0.96 5.666959110e+01 1.398356817e+02 5.268460691e+00 1.362364852e+02 1.260821961e+01 1.435332248e+02 0.98 5.407630300e+01 1.287254415e+02 4.859226001e+00 1.255246901e+02 1.159229774e+01 1.321076774e+02 1.00 5.133740821e+01 1.178254325e+02 4.465545585e+00 1.154488517e+02 1.071172926e+01 1.216765299e+02 1.02 4.850454989e+01 1.071619771e+02 4.086770074e+00 1.053619247e+02 1.040647050e+01 1.121434630e+02 1.04 4.562287036e+01 9.695839783e+01 3.722292535e+00 9.551484895e+01 1.056801911e+01 1.034225496e+02 1.06 4.273116490e+01 8.735448841e+01 3.375393588e+00 8.610845183e+01 1.100832979e+01 9.530980908e+01 1.08 3.986220190e+01 7.842845616e+01 3.125213582e+00 7.726883824e+01 1.158730555e+01 8.715041994e+01 1.10 3.704315168e+01 7.021410167e+01 2.975852798e+00 6.906694180e+01 1.220298445e+01 7.907839665e+01 1.12 3.429607648e+01 6.271387203e+01 2.895310629e+00 6.153357747e+01 1.278347187e+01 7.127829029e+01 1.14 3.163844763e+01 5.590871555e+01 2.858122200e+00 5.467097347e+01 1.328035776e+01 6.387210674e+01 1.16 2.908366772e+01 4.976546302e+01 2.844248542e+00 4.846155540e+01 1.366336050e+01 5.693485110e+01 1.18 2.664157815e+01 4.424229031e+01 2.838204793e+00 4.287457436e+01 1.391599863e+01 5.050670284e+01 1.20 2.431894159e+01 3.929271196e+01 2.828304691e+00 3.787106516e+01 1.403210742e+01 4.460243868e+01 1.22 2.211989218e+01 3.486844880e+01 2.806007567e+00 3.340750793e+01 1.401305334e+01 3.921868632e+01 1.24 2.004634792e+01 3.092143962e+01 2.765357191e+00 2.943848831e+01 1.386552617e+01 3.433946678e+01 1.26 1.809838445e+01 2.740520810e+01 2.702500241e+00 2.591859236e+01 1.359980194e+01 2.994040276e+01 1.28 1.627456938e+01 2.427574652e+01 2.615275187e+00 2.280371524e+01 1.322839235e+01 2.599188080e+01 1.30 1.457225796e+01 2.149204410e+01 2.502863215e+00 2.005192865e+01 1.276500876e+01 2.246139952e+01 1.32 1.298785245e+01 1.901635514e+01 2.365492715e+00 1.762401721e+01 1.222378009e+01 1.931528857e+01 1.34 1.151702695e+01 1.681428205e+01 2.204190950e+00 1.548377063e+01 1.161867596e+01 1.651994089e+01 1.36 1.015492063e+01 1.485473008e+01 2.020576632e+00 1.359809925e+01 1.096309326e+01 1.404267358e+01 1.38 8.896302178e+00 1.310977461e+01 1.816687721e+00 1.193702262e+01 1.026957275e+01 1.185230548e+01 1.40 7.735708194e+00 1.155447423e+01 1.594839920e+00 1.047357218e+01 9.549617428e+00 9.919522037e+00 1.42 6.667558392e+00 1.016665237e+01 1.357511381e+00 9.183636983e+00 8.813589923e+00 8.217081914e+00 1.44 5.686250300e+00 8.926663649e+00 1.107249919e+00 8.045772174e+00 8.070670477e+00 6.719906842e+00 1.46 4.786235943e+00 7.817158327e+00 8.465994421e-01 7.040990280e+00 7.328859961e+00 5.405088406e+00 1.48 3.962082863e+00 6.822851889e+00 5.780426412e-01 6.152545446e+00 6.595016073e+00 4.251835952e+00 1.50 3.208521580e+00 5.930305607e+00 3.039574459e-01 5.365719107e+00 5.874912968e+00 3.241384692e+00 1.52 2.520481658e+00 5.127721880e+00 2.658497404e-02 4.667613481e+00 5.173316173e+00 2.356879051e+00 1.54 1.893117869e+00 4.404755380e+00 -2.519929042e-01 4.046955723e+00 4.494067249e+00 1.583240951e+00 1.56 1.321828090e+00 3.752341266e+00 -5.298680809e-01 3.493915675e+00 3.840173123e+00 9.070315153e-01 1.58 8.022643762e-01 3.162540444e+00 -8.053142882e-01 2.999938413e+00 3.213896486e+00 3.163119369e-01 1.60 3.303383140e-01 2.628400845e+00 -1.076789893e+00 2.557591451e+00 2.616844867e+00 -1.994931640e-01 1.62 -9.777817531e-02 2.143834334e+00 -1.342936558e+00 2.160426420e+00 2.050056094e+00 -6.497264730e-01 1.64 -4.856557074e-01 1.703507865e+00 -1.602574650e+00 1.802855806e+00 1.514078941e+00 -1.042621397e+00 1.66 -8.366132610e-01 1.302747571e+00 -1.854696122e+00 1.480043775e+00 1.009048142e+00 -1.385417333e+00 1.68 -1.153726169e+00 9.374548488e-01 -2.098455587e+00 1.187808857e+00 5.347530456e-01 -1.684465835e+00 1.70 -1.439835803e+00 6.040329317e-01 -2.333160086e+00 9.225379902e-01 9.069987130e-02 -1.945327976e+00 1.72 -1.697560462e+00 2.993228716e-01 -2.558257986e+00 6.811110059e-01 -3.238325315e-01 -2.172862963e+00 1.74 -1.929307007e+00 2.054793809e-02 -2.773327430e+00 4.608346532e-01 -7.097433088e-01 -2.371308166e+00 1.76 -2.137283117e+00 -2.347347751e-01 -2.978064589e+00 2.593849439e-01 -1.068066249e+00 -2.544351324e+00 1.78 -2.323511561e+00 -4.686763008e-01 -3.172271981e+00 7.475703760e-02 -1.399932178e+00 -2.695195276e+00 1.80 -2.489846161e+00 -6.831721352e-01 -3.355847063e+00 -9.477821362e-02 -1.706536679e+00 -2.826615835e+00 1.82 -2.637986121e+00 -8.798938199e-01 -3.528771197e+00 -2.507119663e-01 -1.989112675e+00 -2.941013364e+00 1.84 -2.769488991e+00 -1.060316291e+00 -3.691099157e+00 -3.943299262e-01 -2.248907467e+00 -3.040458520e+00 1.86 -2.885782525e+00 -1.225741630e+00 -3.842949221e+00 -5.267400961e-01 -2.487163754e+00 -3.126732922e+00 1.88 -2.988175571e+00 -1.377319733e+00 -3.984493896e+00 -6.488966099e-01 -2.705104213e+00 -3.201365227e+00 1.90 -3.077868002e+00 -1.516066280e+00 -4.115951344e+00 -7.616215339e-01 -2.903919213e+00 -3.265662976e+00 1.92 -3.155959830e+00 -1.642878430e+00 -4.237577491e+00 -8.656229785e-01 -3.084757281e+00 -3.320740758e+00 1.94 -3.223459550e+00 -1.758548564e+00 -4.349658822e+00 -9.615105543e-01 -3.248717953e+00 -3.367545087e+00 1.96 -3.281291766e+00 -1.863776630e+00 -4.452505875e+00 -1.049808673e+00 -3.396846655e+00 -3.406876320e+00 1.98 -3.330304183e+00 -1.959191919e+00 -4.546447386e+00 -1.130969246e+00 -3.530131347e+00 -3.439408023e+00 2.00 -3.371274009e+00 -2.045384358e+00 -4.631825067e+00 -1.205397424e+00 -3.649500714e+00 -3.465704055e+00 2.02 -3.404913800e+00 -2.122912689e+00 -4.708988997e+00 -1.273475346e+00 -3.755826169e+00 -3.486233635e+00 2.04 -3.431876829e+00 -2.192306111e+00 -4.778293569e+00 -1.335565656e+00 -3.849928126e+00 -3.501388153e+00 2.06 -3.452761987e+00 -2.254065812e+00 -4.840093977e+00 -1.392012550e+00 -3.932580022e+00 -3.511515029e+00 2.08 -3.468117559e+00 -2.308666410e+00 -4.894743163e+00 -1.443142753e+00 -4.004511416e+00 -3.516938222e+00 2.10 -3.478440527e+00 -2.356557337e+00 -4.942589068e+00 -1.489266455e+00 -4.066410855e+00 -3.517960964e+00 2.12 -3.484184533e+00 -2.398164134e+00 -4.983972621e+00 -1.530678171e+00 -4.118928489e+00 -3.514867478e+00 2.14 -3.485766361e+00 -2.433889683e+00 -5.019226057e+00 -1.567657728e+00 -4.162678484e+00 -3.507924619e+00 2.16 -3.483568879e+00 -2.464115380e+00 -5.048671458e+00 -1.600471608e+00 -4.198241229e+00 -3.497383438e+00 2.18 -3.477943711e+00 -2.489202230e+00 -5.072619601e+00 -1.629372933e+00 -4.226165335e+00 -3.483480657e+00 2.20 -3.469213701e+00 -2.509491893e+00 -5.091369074e+00 -1.654601883e+00 -4.246969475e+00 -3.466440049e+00 2.22 -3.457675175e+00 -2.525307665e+00 -5.105205634e+00 -1.676386345e+00 -4.261144056e+00 -3.446473714e+00 2.24 -3.443600024e+00 -2.536955408e+00 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