# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-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 Cu Ti Ti Ti Cu Fe Fe Ti Fe Fe Cu Cu 0.02 1.807710182e+04 6.954133520e+02 4.452269976e+05 1.617866041e+04 4.000875199e+05 4.954943043e+05 0.04 7.905300973e+03 3.373286853e+02 1.861054927e+05 7.053863316e+03 1.675325584e+05 2.067715918e+05 0.06 4.679474139e+03 2.202533478e+02 1.059234251e+05 4.158635013e+03 9.548852264e+04 1.175313404e+05 0.08 3.147732753e+03 1.626789209e+02 6.873634714e+04 2.783666409e+03 6.204120064e+04 7.618510859e+04 0.10 2.276756560e+03 1.286863023e+02 4.804713370e+04 2.002058202e+03 4.341559740e+04 5.320232879e+04 0.12 1.726524435e+03 1.063475260e+02 3.524305732e+04 1.508649948e+03 3.187892766e+04 3.899033190e+04 0.14 1.353794992e+03 9.057880543e+01 2.674231070e+04 1.174809506e+03 2.421338265e+04 2.956217573e+04 0.16 1.088389544e+03 7.885673538e+01 2.081086835e+04 9.374782457e+02 1.886035540e+04 2.298867779e+04 0.18 8.921883953e+02 6.979212447e+01 1.651647991e+04 7.623855485e+02 1.498155631e+04 1.823308975e+04 0.20 7.428551755e+02 6.256026894e+01 1.331760139e+04 6.294414439e+02 1.208985465e+04 1.469336997e+04 0.22 6.265123366e+02 5.664246515e+01 1.088028826e+04 5.261597235e+02 9.884764039e+03 1.199838587e+04 0.24 5.341263380e+02 5.169723187e+01 8.988675462e+03 4.444104604e+02 8.171982361e+03 9.908314076e+03 0.26 4.595883818e+02 4.749123708e+01 7.497820611e+03 3.786949385e+02 6.820996645e+03 8.262186709e+03 0.28 3.986340716e+02 4.386001067e+01 6.307320131e+03 3.251741958e+02 5.741359459e+03 6.948548224e+03 0.30 3.482059796e+02 4.068452969e+01 5.345808080e+03 2.810956279e+02 4.868749574e+03 5.888216958e+03 0.32 3.060615232e+02 3.787667941e+01 4.561447135e+03 2.444401583e+02 4.156420575e+03 5.023710898e+03 0.34 2.705232332e+02 3.536991671e+01 3.915883674e+03 2.136974847e+02 3.569764456e+03 4.312525978e+03 0.36 2.403149637e+02 3.311310267e+01 3.380288658e+03 1.877186532e+02 3.082750729e+03 3.722734097e+03 0.38 2.144514149e+02 3.106631805e+01 2.932691149e+03 1.656166102e+02 2.675527836e+03 3.230018814e+03 0.40 1.921619076e+02 2.919796226e+01 2.556142247e+03 1.466975846e+02 2.332771206e+03 2.815634660e+03 0.42 1.728367070e+02 2.748270276e+01 2.237425789e+03 1.304127664e+02 2.042522934e+03 2.464974559e+03 0.44 1.559884517e+02 2.589999717e+01 1.966135541e+03 1.163235837e+02 1.795360987e+03 2.166544845e+03 0.46 1.412240182e+02 2.443301251e+01 1.734005461e+03 1.040763720e+02 1.583796014e+03 1.911221691e+03 0.48 1.282236801e+02 2.306782304e+01 1.534416714e+03 9.338361006e+01 1.401827125e+03 1.691704041e+03 0.50 1.167254423e+02 2.179280593e+01 1.362029872e+03 8.400981316e+01 1.244610302e+03 1.502105674e+03 0.52 1.065131452e+02 2.059818143e+01 1.212508033e+03 7.576081980e+01 1.108208636e+03 1.337648283e+03 0.54 9.740732097e+01 1.947565845e+01 1.082255643e+03 6.847555481e+01 9.894020459e+02 1.194427931e+03 0.56 8.925809094e+01 1.841815845e+01 9.637655487e+02 6.201962989e+01 8.855409446e+02 1.069235663e+03 0.58 8.193960958e+01 1.741959864e+01 8.538701955e+02 5.628033623e+01 7.944329653e+02 9.594188230e+02 0.60 7.534567273e+01 1.647471982e+01 7.531682447e+02 5.116268496e+01 7.142544237e+02 8.627727970e+02 0.62 6.938622253e+01 1.557894875e+01 6.617587389e+02 4.658240885e+01 6.434806809e+02 7.774559690e+02 0.64 6.398454984e+01 1.472828717e+01 5.794167273e+02 4.431124390e+01 5.808310654e+02 7.019225457e+02 0.66 5.907503489e+01 1.391922168e+01 5.057117226e+02 4.501005922e+01 5.252249402e+02 6.348690383e+02 0.68 5.460131555e+01 1.314865000e+01 4.400910316e+02 4.744141655e+01 4.757465247e+02 5.751914621e+02 0.70 5.051479386e+01 1.241382040e+01 3.819379469e+02 5.072044171e+01 4.316165687e+02 5.219509113e+02 0.72 4.677340942e+01 1.171228147e+01 3.306118914e+02 5.423181234e+01 3.921693794e+02 4.743456724e+02 0.74 4.334063019e+01 1.104184029e+01 2.854755886e+02 5.756248318e+01 3.568341505e+02 4.316885815e+02 0.76 4.018461676e+01 1.040052748e+01 2.459129655e+02 6.044973597e+01 3.251196896e+02 3.933885230e+02 0.78 3.727752691e+01 9.786567785e+00 2.113404209e+02 6.274117440e+01 2.966018623e+02 3.589352330e+02 0.80 3.459493614e+01 9.198355166e+00 1.812134056e+02 6.436407412e+01 2.709132492e+02 3.278867924e+02 0.82 3.211535152e+01 8.634431727e+00 1.550296957e+02 6.530198067e+01 2.477345700e+02 2.998592632e+02 0.84 2.982113994e+01 8.093469684e+00 1.323303698e+02 6.557697368e+01 2.267875477e+02 2.745180749e+02 0.86 2.835446255e+01 7.574255981e+00 1.126992390e+02 6.523633895e+01 2.078289608e+02 2.515708458e+02 0.88 2.902966579e+01 7.075679039e+00 9.576123800e+01 6.434264774e+01 1.906456484e+02 2.307613616e+02 0.90 3.106261587e+01 6.596717331e+00 8.118017097e+01 6.296648263e+01 1.750503133e+02 2.118645162e+02 0.92 3.379182897e+01 6.136429518e+00 6.865608826e+01 6.118119558e+01 1.608779817e+02 1.946820473e+02 0.94 3.674709685e+01 5.693945848e+00 5.792247327e+01 5.905922371e+01 1.479829998e+02 1.790389199e+02 0.96 3.960473488e+01 5.268460691e+00 4.874338805e+01 5.666959110e+01 1.362364852e+02 1.647802584e+02 0.98 4.215221093e+01 4.859226001e+00 4.091066525e+01 5.407630300e+01 1.255246901e+02 1.517687326e+02 1.00 4.426029405e+01 4.465545585e+00 3.424120291e+01 5.133740821e+01 1.154488517e+02 1.398823195e+02 1.02 4.586125626e+01 4.086770074e+00 2.857441328e+01 4.850454989e+01 1.053619247e+02 1.290123884e+02 1.04 4.693187814e+01 3.722292535e+00 2.376983893e+01 4.562287036e+01 9.551484895e+01 1.190620447e+02 1.06 4.748030102e+01 3.375393588e+00 1.970494819e+01 4.273116490e+01 8.610845183e+01 1.098778159e+02 1.08 4.753594063e+01 3.125213582e+00 1.627311851e+01 3.986220190e+01 7.726883824e+01 1.006654129e+02 1.10 4.714181728e+01 2.975852798e+00 1.338179707e+01 3.704315168e+01 6.906694180e+01 9.146379971e+01 1.12 4.634880373e+01 2.895310629e+00 1.095083760e+01 3.429607648e+01 6.153357747e+01 8.251005063e+01 1.14 4.521137608e+01 2.858122200e+00 8.911004407e+00 3.163844763e+01 5.467097347e+01 7.396440465e+01 1.16 4.378453971e+01 2.844248542e+00 7.202629115e+00 2.908366772e+01 4.846155540e+01 6.592898332e+01 1.18 4.212166917e+01 2.838204793e+00 5.774411799e+00 2.664157815e+01 4.287457436e+01 5.846237608e+01 1.20 4.027304980e+01 2.828304691e+00 4.582354188e+00 2.431894159e+01 3.787106516e+01 5.159102094e+01 1.22 3.828495678e+01 2.806007567e+00 3.588812740e+00 2.211989218e+01 3.340750793e+01 4.531804184e+01 1.24 3.619913661e+01 2.765357191e+00 2.761662885e+00 2.004634792e+01 2.943848831e+01 3.963006341e+01 1.26 3.405258836e+01 2.702500241e+00 2.073561188e+00 1.809838445e+01 2.591859236e+01 3.450243739e+01 1.28 3.187756257e+01 2.615275187e+00 1.501296296e+00 1.627456938e+01 2.280371524e+01 2.990321313e+01 1.30 2.970171121e+01 2.502863215e+00 1.025219181e+00 1.457225796e+01 2.005192865e+01 2.579612199e+01 1.32 2.754834122e+01 2.365492715e+00 6.287417307e-01 1.298785245e+01 1.762401721e+01 2.214279285e+01 1.34 2.543673978e+01 2.204190950e+00 2.979064119e-01 1.151702695e+01 1.548377063e+01 1.890436756e+01 1.36 2.338253359e+01 2.020576632e+00 2.100994281e-02 1.015492063e+01 1.359809925e+01 1.604265299e+01 1.38 2.139806357e+01 1.816687721e+00 -2.117262192e-01 8.896302178e+00 1.193702262e+01 1.352091593e+01 1.40 1.949275911e+01 1.594839920e+00 -4.084413379e-01 7.735708194e+00 1.047357218e+01 1.130440623e+01 1.42 1.767350130e+01 1.357511381e+00 -5.758823632e-01 6.667558392e+00 9.183636983e+00 9.360675047e+00 1.44 1.594496799e+01 1.107249919e+00 -7.196172637e-01 5.686250300e+00 8.045772174e+00 7.659739491e+00 1.46 1.430995469e+01 8.465994421e-01 -8.442183916e-01 4.786235943e+00 7.040990280e+00 6.174135775e+00 1.48 1.276966948e+01 5.780426412e-01 -9.534201285e-01 3.962082863e+00 6.152545446e+00 4.878891588e+00 1.50 1.132400012e+01 3.039574459e-01 -1.050253965e+00 3.208521580e+00 5.365719107e+00 3.751442094e+00 1.52 9.971753032e+00 2.658497404e-02 -1.137163574e+00 2.520481658e+00 4.667613481e+00 2.771509060e+00 1.54 8.710865388e+00 -2.519929042e-01 -1.216102690e+00 1.893117869e+00 4.046955723e+00 1.920956091e+00 1.56 7.538590984e+00 -5.298680809e-01 -1.288619594e+00 1.321828090e+00 3.493915675e+00 1.183631264e+00 1.58 6.451661730e+00 -8.053142882e-01 -1.355928144e+00 8.022643762e-01 2.999938413e+00 5.452050601e-01 1.60 5.446426729e+00 -1.076789893e+00 -1.418967667e+00 3.303383140e-01 2.557591451e+00 -6.991532406e-03 1.62 4.518970638e+00 -1.342936558e+00 -1.478453350e+00 -9.777817531e-02 2.160426420e+00 -4.841239578e-01 1.64 3.665213499e+00 -1.602574650e+00 -1.534918584e+00 -4.856557074e-01 1.802855806e+00 -8.960037601e-01 1.66 2.880993950e+00 -1.854696122e+00 -1.588750413e+00 -8.366132610e-01 1.480043775e+00 -1.251229513e+00 1.68 2.162137662e+00 -2.098455587e+00 -1.640219058e+00 -1.153726169e+00 1.187808857e+00 -1.557317467e+00 1.70 1.504512864e+00 -2.333160086e+00 -1.689502445e+00 -1.439835803e+00 9.225379902e-01 -1.820821962e+00 1.72 9.040745484e-01 -2.558257986e+00 -1.736706486e+00 -1.697560462e+00 6.811110059e-01 -2.047445458e+00 1.74 3.568989459e-01 -2.773327430e+00 -1.781881746e+00 -1.929307007e+00 4.608346532e-01 -2.242138160e+00 1.76 -1.407903759e-01 -2.978064589e+00 -1.825037556e+00 -2.137283117e+00 2.593849439e-01 -2.409188076e+00 1.78 -5.926035295e-01 -3.172271981e+00 -1.866153078e+00 -2.323511561e+00 7.475703760e-02 -2.552301787e+00 1.80 -1.001971272e+00 -3.355847063e+00 -1.905187185e+00 -2.489846161e+00 -9.477821362e-02 -2.674676553e+00 1.82 -1.372136602e+00 -3.528771197e+00 -1.942097907e+00 -2.637986121e+00 -2.507119663e-01 -2.779064578e+00 1.84 -1.706142561e+00 -3.691099157e+00 -1.976846717e+00 -2.769488991e+00 -3.943299262e-01 -2.867828641e+00 1.86 -2.006834498e+00 -3.842949221e+00 -2.009400987e+00 -2.885782525e+00 -5.267400961e-01 -2.942992938e+00 1.88 -2.276871848e+00 -3.984493896e+00 -2.039742230e+00 -2.988175571e+00 -6.488966099e-01 -3.006289148e+00 1.90 -2.518732084e+00 -4.115951344e+00 -2.067864815e+00 -3.077868002e+00 -7.616215339e-01 -3.059195460e+00 1.92 -2.734715983e+00 -4.237577491e+00 -2.093774419e+00 -3.155959830e+00 -8.656229785e-01 -3.102970808e+00 1.94 -2.926954194e+00 -4.349658822e+00 -2.117486626e+00 -3.223459550e+00 -9.615105543e-01 -3.138684849e+00 1.96 -3.097414725e+00 -4.452505875e+00 -2.139025672e+00 -3.281291766e+00 -1.049808673e+00 -3.167244128e+00 1.98 -3.247911183e+00 -4.546447386e+00 -2.158423303e+00 -3.330304183e+00 -1.130969246e+00 -3.189414935e+00 2.00 -3.380112940e+00 -4.631825067e+00 -2.175717744e+00 -3.371274009e+00 -1.205397424e+00 -3.205843216e+00 2.02 -3.495557194e+00 -4.708988997e+00 -2.190952775e+00 -3.404913800e+00 -1.273475346e+00 -3.217071860e+00 2.04 -3.595659520e+00 -4.778293569e+00 -2.204176881e+00 -3.431876829e+00 -1.335565656e+00 -3.223555765e+00 2.06 -3.681723349e+00 -4.840093977e+00 -2.215442498e+00 -3.452761987e+00 -1.392012550e+00 -3.225674884e+00 2.08 -3.754948713e+00 -4.894743163e+00 -2.224805320e+00 -3.468117559e+00 -1.443142753e+00 -3.223747986e+00 2.10 -3.816440319e+00 -4.942589068e+00 -2.232323683e+00 -3.478440527e+00 -1.489266455e+00 -3.218060140e+00 2.12 -3.867214970e+00 -4.983972621e+00 -2.238057998e+00 -3.484184533e+00 -1.530678171e+00 -3.208880312e+00 2.14 -3.908208426e+00 -5.019226057e+00 -2.242070249e+00 -3.485766361e+00 -1.567657728e+00 -3.196463067e+00 2.16 -3.940281727e+00 -5.048671458e+00 -2.244423539e+00 -3.483568879e+00 -1.600471608e+00 -3.181049242e+00 2.18 -3.964227017e+00 -5.072619601e+00 -2.245181681e+00 -3.477943711e+00 -1.629372933e+00 -3.162866597e+00 2.20 -3.980772924e+00 -5.091369074e+00 -2.244408831e+00 -3.469213701e+00 -1.654601883e+00 -3.142130428e+00 2.22 -3.990589522e+00 -5.105205634e+00 -2.242169163e+00 -3.457675175e+00 -1.676386345e+00 -3.119044162e+00 2.24 -3.994292895e+00 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