# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Ni # implementation = 2025--Sharifi-H--Cu-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 Ni Ti Ni Ni Cu Ni Cu Ti Cu Cu 0.02 6.954133520e+02 1.755889355e+04 4.627988409e+05 4.788443024e+05 1.807710182e+04 4.954943043e+05 0.04 3.373286853e+02 7.730343560e+03 1.934542832e+05 1.999800249e+05 7.905300973e+03 2.067715918e+05 0.06 2.202533478e+02 4.609263256e+03 1.101353242e+05 1.137523206e+05 4.679474139e+03 1.175313404e+05 0.08 1.626789209e+02 3.124598520e+03 7.150221648e+04 7.378672299e+04 3.147732753e+03 7.618510859e+04 0.10 1.286863023e+02 2.278483070e+03 5.001136161e+04 5.156343196e+04 2.276756560e+03 5.320232879e+04 0.12 1.063475260e+02 1.742500055e+03 3.671185755e+04 3.781621181e+04 1.726524435e+03 3.899033190e+04 0.14 9.057880543e+01 1.378264378e+03 2.788203775e+04 2.869304123e+04 1.353794992e+03 2.956217573e+04 0.16 7.885673538e+01 1.117958952e+03 2.172048195e+04 2.232971480e+04 1.088389544e+03 2.298867779e+04 0.18 6.979212447e+01 9.247365684e+02 1.725883939e+04 1.772426860e+04 8.921883953e+02 1.823308975e+04 0.20 6.256026894e+01 7.770000151e+02 1.393465691e+04 1.429479388e+04 7.428551755e+02 1.469336997e+04 0.22 5.664246515e+01 6.613265741e+02 1.140112974e+04 1.168253007e+04 6.265123366e+02 1.199838587e+04 0.24 5.169723187e+01 5.689755195e+02 9.434101450e+03 9.655621288e+03 5.341263380e+02 9.908314076e+03 0.26 4.749123708e+01 4.940334956e+02 7.883078369e+03 8.058426441e+03 4.595883818e+02 8.262186709e+03 0.28 4.386001067e+01 4.323704098e+02 6.643823836e+03 6.783161326e+03 3.986340716e+02 6.948548224e+03 0.30 4.068452969e+01 3.810233024e+02 5.642257180e+03 5.753238626e+03 3.482059796e+02 5.888216958e+03 0.32 3.787667941e+01 3.378172894e+02 4.824576857e+03 4.913048328e+03 3.060615232e+02 5.023710898e+03 0.34 3.536991671e+01 3.011241328e+02 4.150981824e+03 4.221461349e+03 2.705232332e+02 4.312525978e+03 0.36 3.311310267e+01 2.697038848e+02 3.591559458e+03 3.647574978e+03 2.403149637e+02 3.722734097e+03 0.38 3.106631805e+01 2.425980712e+02 3.123516198e+03 3.167847704e+03 2.144514149e+02 3.230018814e+03 0.40 2.919796226e+01 2.190559873e+02 2.729270784e+03 2.764126630e+03 1.921619076e+02 2.815634660e+03 0.42 2.748270276e+01 1.984827933e+02 2.395115433e+03 2.422262565e+03 1.728367070e+02 2.464974559e+03 0.44 2.589999717e+01 1.804022147e+02 2.110257711e+03 2.131119032e+03 1.559884517e+02 2.166544845e+03 0.46 2.443301251e+01 1.644293306e+02 1.866125251e+03 1.881853247e+03 1.412240182e+02 1.911221691e+03 0.48 2.306782304e+01 1.502504153e+02 1.655854062e+03 1.667387034e+03 1.282236801e+02 1.691704041e+03 0.50 2.179280593e+01 1.376077819e+02 1.473906825e+03 1.482012223e+03 1.167254423e+02 1.502105674e+03 0.52 2.059818143e+01 1.262882726e+02 1.315785606e+03 1.321093710e+03 1.065131452e+02 1.337648283e+03 0.54 1.947565845e+01 1.161144078e+02 1.177813160e+03 1.180843459e+03 9.740732097e+01 1.194427931e+03 0.56 1.841815845e+01 1.069375100e+02 1.056964878e+03 1.058146875e+03 8.925809094e+01 1.069235663e+03 0.58 1.741959864e+01 9.863232328e+01 9.507388162e+02 9.504285457e+02 8.193960958e+01 9.594188230e+02 0.60 1.647471982e+01 9.109275739e+01 8.570541847e+02 8.555474180e+02 7.534567273e+01 8.627727970e+02 0.62 1.557894875e+01 8.422850057e+01 7.741715794e+02 7.717144304e+02 6.938622253e+01 7.774559690e+02 0.64 1.472828717e+01 7.796230617e+01 7.006299394e+02 6.974274403e+02 6.398454984e+01 7.019225457e+02 0.66 1.391922168e+01 7.222780021e+01 6.351963020e+02 6.314193688e+02 5.907503489e+01 6.348690383e+02 0.68 1.314865000e+01 6.696770284e+01 5.768256025e+02 5.726167215e+02 5.460131555e+01 5.751914621e+02 0.70 1.241382040e+01 6.213237706e+01 5.246283262e+02 5.201062200e+02 5.051479386e+01 5.219509113e+02 0.72 1.171228147e+01 5.767863599e+01 4.778442944e+02 4.731077646e+02 4.677340942e+01 4.743456724e+02 0.74 1.104184029e+01 5.356876047e+01 4.358213702e+02 4.309524784e+02 4.334063019e+01 4.316885815e+02 0.76 1.040052748e+01 4.976972277e+01 3.979980540e+02 3.930647630e+02 4.018461676e+01 3.933885230e+02 0.78 9.786567785e+00 4.650861517e+01 3.638891798e+02 3.589475566e+02 3.727752691e+01 3.589352330e+02 0.80 9.198355166e+00 4.707442179e+01 3.330741409e+02 3.281701996e+02 3.459493614e+01 3.278867924e+02 0.82 8.634431727e+00 5.093200490e+01 3.051871291e+02 3.003583782e+02 3.211535152e+01 2.998592632e+02 0.84 8.093469684e+00 5.653282195e+01 2.799090185e+02 2.751866121e+02 2.982113994e+01 2.745180749e+02 0.86 7.574255981e+00 6.278349421e+01 2.569606004e+02 2.531268989e+02 2.835446255e+01 2.515708458e+02 0.88 7.075679039e+00 6.893501043e+01 2.360969052e+02 2.369189433e+02 2.902966579e+01 2.307613616e+02 0.90 6.596717331e+00 7.449743998e+01 2.171024320e+02 2.248110296e+02 3.106261587e+01 2.118645162e+02 0.92 6.136429518e+00 7.917342608e+01 1.997871246e+02 2.150933386e+02 3.379182897e+01 1.946820473e+02 0.94 5.693945848e+00 8.280651033e+01 1.839829582e+02 2.066095595e+02 3.674709685e+01 1.790389199e+02 0.96 5.268460691e+00 8.534127555e+01 1.695410437e+02 1.986098460e+02 3.960473488e+01 1.647802584e+02 0.98 4.859226001e+00 8.679277487e+01 1.563291582e+02 1.906378959e+02 4.215221093e+01 1.517687326e+02 1.00 4.465545585e+00 8.722328493e+01 1.442296309e+02 1.824451825e+02 4.426029405e+01 1.398823195e+02 1.02 4.086770074e+00 8.672482864e+01 1.331250128e+02 1.739264522e+02 4.586125626e+01 1.290123884e+02 1.04 3.722292535e+00 8.540619166e+01 1.227064231e+02 1.650716574e+02 4.693187814e+01 1.190620447e+02 1.06 3.375393588e+00 8.338344970e+01 1.128558849e+02 1.559306336e+02 4.748030102e+01 1.098778159e+02 1.08 3.125213582e+00 8.077320952e+01 1.035530988e+02 1.465875622e+02 4.753594063e+01 1.006654129e+02 1.10 2.975852798e+00 7.768793475e+01 9.478192872e+01 1.371428777e+02 4.714181728e+01 9.146379971e+01 1.12 2.895310629e+00 7.423286271e+01 8.652852875e+01 1.277008207e+02 4.634880373e+01 8.251005063e+01 1.14 2.858122200e+00 7.050411603e+01 7.878000427e+01 1.183612026e+02 4.521137608e+01 7.396440465e+01 1.16 2.844248542e+00 6.658770721e+01 7.152347279e+01 1.092142876e+02 4.378453971e+01 6.592898332e+01 1.18 2.838204793e+00 6.255919114e+01 6.474544683e+01 1.003379385e+02 4.212166917e+01 5.846237608e+01 1.20 2.828304691e+00 5.848378049e+01 5.843146989e+01 9.179637201e+01 4.027304980e+01 5.159102094e+01 1.22 2.806007567e+00 5.441678257e+01 5.256594699e+01 8.364003328e+01 3.828495678e+01 4.531804184e+01 1.24 2.765357191e+00 5.040424294e+01 4.713211923e+01 7.590621004e+01 3.619913661e+01 3.963006341e+01 1.26 2.702500241e+00 4.648371660e+01 4.211214161e+01 6.862011275e+01 3.405258836e+01 3.450243739e+01 1.28 2.615275187e+00 4.268510373e+01 3.748723073e+01 6.179621715e+01 3.187756257e+01 2.990321313e+01 1.30 2.502863215e+00 3.903150240e+01 3.323785540e+01 5.543971939e+01 2.970171121e+01 2.579612199e+01 1.32 2.365492715e+00 3.554004934e+01 2.934394994e+01 4.954800667e+01 2.754834122e+01 2.214279285e+01 1.34 2.204190950e+00 3.222272372e+01 2.578513409e+01 4.411207031e+01 2.543673978e+01 1.890436756e+01 1.36 2.020576632e+00 2.908709947e+01 2.254092813e+01 3.911781809e+01 2.338253359e+01 1.604265299e+01 1.38 1.816687721e+00 2.613703885e+01 1.959095496e+01 3.454726168e+01 2.139806357e+01 1.352091593e+01 1.40 1.594839920e+00 2.337332075e+01 1.691512357e+01 3.037956468e+01 1.949275911e+01 1.130440623e+01 1.42 1.357511381e+00 2.079420341e+01 1.449379077e+01 2.659194987e+01 1.767350130e+01 9.360675047e+00 1.44 1.107249919e+00 1.839592295e+01 1.230789933e+01 2.316046943e+01 1.594496799e+01 7.659739491e+00 1.46 8.465994421e-01 1.617312925e+01 1.033909233e+01 2.006064561e+01 1.430995469e+01 6.174135775e+00 1.48 5.780426412e-01 1.411926394e+01 8.569804248e+00 1.726799332e+01 1.276966948e+01 4.878891588e+00 1.50 3.039574459e-01 1.222688434e+01 6.983329915e+00 1.475843629e+01 1.132400012e+01 3.751442094e+00 1.52 2.658497404e-02 1.048793828e+01 5.563873368e+00 1.250862984e+01 9.971753032e+00 2.771509060e+00 1.54 -2.519929042e-01 8.893994681e+00 4.296578166e+00 1.049620240e+01 8.710865388e+00 1.920956091e+00 1.56 -5.298680809e-01 7.436434523e+00 3.167541537e+00 8.699927893e+00 7.538590984e+00 1.183631264e+00 1.58 -8.053142882e-01 6.106606898e+00 2.163814621e+00 7.099840229e+00 6.451661730e+00 5.452050601e-01 1.60 -1.076789893e+00 4.895954590e+00 1.273390540e+00 5.677299571e+00 5.446426729e+00 -6.991532406e-03 1.62 -1.342936558e+00 3.796113122e+00 4.851827098e-01 4.415019805e+00 4.518970638e+00 -4.841239578e-01 1.64 -1.602574650e+00 2.798987114e+00 -2.110048446e-01 3.297065089e+00 3.665213499e+00 -8.960037601e-01 1.66 -1.854696122e+00 1.896807179e+00 -8.245136511e-01 2.308821976e+00 2.880993950e+00 -1.251229513e+00 1.68 -2.098455587e+00 1.082170545e+00 -1.363871482e+00 1.436953636e+00 2.162137662e+00 -1.557317467e+00 1.70 -2.333160086e+00 3.480680021e-01 -1.836836508e+00 6.693406577e-01 1.504512864e+00 -1.820821962e+00 1.72 -2.558257986e+00 -3.121004867e-01 -2.250443662e+00 -4.987369209e-03 9.040745484e-01 -2.047445458e+00 1.74 -2.773327430e+00 -9.045192695e-01 -2.611051967e+00 -5.959257183e-01 3.568989459e-01 -2.242138160e+00 1.76 -2.978064589e+00 -1.434957983e+00 -2.924392267e+00 -1.112371627e+00 -1.407903759e-01 -2.409188076e+00 1.78 -3.172271981e+00 -1.908778585e+00 -3.195614473e+00 -1.562302107e+00 -5.926035295e-01 -2.552301787e+00 1.80 -3.355847063e+00 -2.330947260e+00 -3.429333743e+00 -1.952850732e+00 -1.001971272e+00 -2.674676553e+00 1.82 -3.528771197e+00 -2.706048276e+00 -3.629675025e+00 -2.290384976e+00 -1.372136602e+00 -2.779064578e+00 1.84 -3.691099157e+00 -3.038300886e+00 -3.800315739e+00 -2.580608481e+00 -1.706142561e+00 -2.867828641e+00 1.86 -3.842949221e+00 -3.331578229e+00 -3.944526367e+00 -2.828657808e+00 -2.006834498e+00 -2.942992938e+00 1.88 -3.984493896e+00 -3.589427353e+00 -4.065208808e+00 -3.039159492e+00 -2.276871848e+00 -3.006289148e+00 1.90 -4.115951344e+00 -3.815091359e+00 -4.164932226e+00 -3.216278167e+00 -2.518732084e+00 -3.059195460e+00 1.92 -4.237577491e+00 -4.011535071e+00 -4.245966471e+00 -3.363760306e+00 -2.734715983e+00 -3.102970808e+00 1.94 -4.349658822e+00 -4.181468702e+00 -4.310313064e+00 -3.484973944e+00 -2.926954194e+00 -3.138684849e+00 1.96 -4.452505875e+00 -4.327369046e+00 -4.359733686e+00 -3.582944655e+00 -3.097414725e+00 -3.167244128e+00 1.98 -4.546447386e+00 -4.451498955e+00 -4.395776385e+00 -3.660388280e+00 -3.247911183e+00 -3.189414935e+00 2.00 -4.631825067e+00 -4.555925192e+00 -4.419799502e+00 -3.719740602e+00 -3.380112940e+00 -3.205843216e+00 2.02 -4.708988997e+00 -4.642534778e+00 -4.432996272e+00 -3.763184243e+00 -3.495557194e+00 -3.217071860e+00 2.04 -4.778293569e+00 -4.713050038e+00 -4.436437131e+00 -3.792673138e+00 -3.595659520e+00 -3.223555765e+00 2.06 -4.840093977e+00 -4.769042370e+00 -4.431100446e+00 -3.809954689e+00 -3.681723349e+00 -3.225674884e+00 2.08 -4.894743163e+00 -4.811944176e+00 -4.417881444e+00 -3.816589867e+00 -3.754948713e+00 -3.223747986e+00 2.10 -4.942589068e+00 -4.843055710e+00 -4.397599060e+00 -3.813971481e+00 -3.816440319e+00 -3.218060140e+00 2.12 -4.983972621e+00 -4.863559890e+00 -4.371002213e+00 -3.803340702e+00 -3.867214970e+00 -3.208880312e+00 2.14 -5.019226057e+00 -4.874535087e+00 -4.338775575e+00 -3.785802069e+00 -3.908208426e+00 -3.196463067e+00 2.16 -5.048671458e+00 -4.876963887e+00 -4.301544884e+00 -3.762337096e+00 -3.940281727e+00 -3.181049242e+00 2.18 -5.072619601e+00 -4.871741108e+00 -4.259881798e+00 -3.733816577e+00 -3.964227017e+00 -3.162866597e+00 2.20 -5.091369074e+00 -4.859681169e+00 -4.214308381e+00 -3.701011766e+00 -3.980772924e+00 -3.142130428e+00 2.22 -5.105205634e+00 -4.841524868e+00 -4.165301200e+00 -3.664604481e+00 -3.990589522e+00 -3.119044162e+00 2.24 -5.114401778e+00 -4.817945591e+00 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