# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Ni # implementation = 2025--Sharifi-H--Cr-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 Ni Ti Cr Ni Cr Ti Ti Ti Ni Ni Cr Cr 0.02 1.755889355e+04 1.883190819e+04 2.417615167e+03 6.954133520e+02 4.627988409e+05 6.540873203e+02 0.04 7.730343560e+03 8.925868524e+03 1.956583763e+03 3.373286853e+02 1.934542832e+05 2.974270961e+02 0.06 4.609263256e+03 5.731846993e+03 1.742489161e+03 2.202533478e+02 1.101353242e+05 1.817366538e+02 0.08 3.124598520e+03 4.178530392e+03 1.593490992e+03 1.626789209e+02 7.150221648e+04 1.255085055e+02 0.10 2.278483070e+03 3.267807762e+03 1.473356432e+03 1.286863023e+02 5.001136161e+04 9.282445045e+01 0.12 1.742500055e+03 2.671031210e+03 1.369861028e+03 1.063475260e+02 3.671185755e+04 7.175739755e+01 0.14 1.378264378e+03 2.249597478e+03 1.277640817e+03 9.057880543e+01 2.788203775e+04 5.722441042e+01 0.16 1.117958952e+03 1.935483502e+03 1.193907638e+03 7.885673538e+01 2.172048195e+04 4.670291143e+01 0.18 9.247365684e+02 1.691647604e+03 1.117022131e+03 6.979212447e+01 1.725883939e+04 3.880451606e+01 0.20 7.770000151e+02 1.496308988e+03 1.045923220e+03 6.256026894e+01 1.393465691e+04 3.270530857e+01 0.22 6.613265741e+02 1.335871633e+03 9.798688751e+02 5.664246515e+01 1.140112974e+04 2.788735627e+01 0.24 5.689755195e+02 1.201431232e+03 9.183066274e+02 5.169723187e+01 9.434101450e+03 2.400993348e+01 0.26 4.940334956e+02 1.086920031e+03 8.608038250e+02 4.749123708e+01 7.883078369e+03 2.084044988e+01 0.28 4.323704098e+02 9.880622196e+02 8.070077107e+02 4.386001067e+01 6.643823836e+03 1.821516468e+01 0.30 3.810233024e+02 9.017573199e+02 7.566214065e+02 4.068452969e+01 5.642257180e+03 1.601577310e+01 0.32 3.378172894e+02 8.257006806e+02 7.093888067e+02 3.787667941e+01 4.824576857e+03 1.415486872e+01 0.34 3.011241328e+02 7.581416171e+02 6.650847035e+02 3.536991671e+01 4.150981824e+03 1.256660780e+01 0.36 2.697038848e+02 6.977246527e+02 6.235081108e+02 3.311310267e+01 3.591559458e+03 1.120054293e+01 0.38 2.425980712e+02 6.433823187e+02 5.844775978e+02 3.106631805e+01 3.123516198e+03 1.001743918e+01 0.40 2.190559873e+02 5.942610891e+02 5.478279330e+02 2.919796226e+01 2.729270784e+03 8.986373767e+00 0.42 1.984827933e+02 5.496691341e+02 5.134076024e+02 2.748270276e+01 2.395115433e+03 8.082685975e+00 0.44 1.804022147e+02 5.090386968e+02 4.810769240e+02 2.589999717e+01 2.110257711e+03 7.286499636e+00 0.46 1.644293306e+02 4.718985763e+02 4.507065812e+02 2.443301251e+01 1.866125251e+03 6.581642675e+00 0.48 1.502504153e+02 4.378536798e+02 4.221764559e+02 2.306782304e+01 1.655854062e+03 5.954845050e+00 0.50 1.376077819e+02 4.065695933e+02 3.953746787e+02 2.179280593e+01 1.473906825e+03 5.395134479e+00 0.52 1.262882726e+02 3.777608132e+02 3.701968429e+02 2.059818143e+01 1.315785606e+03 4.893376521e+00 0.54 1.161144078e+02 3.511816515e+02 3.465453411e+02 1.947565845e+01 1.177813160e+03 4.441920000e+00 0.56 1.069375100e+02 3.266191289e+02 3.243287970e+02 1.841815845e+01 1.056964878e+03 4.034320609e+00 0.58 9.863232328e+01 3.038873755e+02 3.034615723e+02 1.741959864e+01 9.507388162e+02 3.665123775e+00 0.60 9.109275739e+01 2.828231693e+02 2.838633329e+02 1.647471982e+01 8.570541847e+02 3.329692099e+00 0.62 8.422850057e+01 2.632823540e+02 2.654586646e+02 1.557894875e+01 7.741715794e+02 3.024067164e+00 0.64 7.796230617e+01 2.451369410e+02 2.481767283e+02 1.472828717e+01 7.006299394e+02 2.744858108e+00 0.66 7.222780021e+01 2.282727432e+02 2.319509485e+02 1.391922168e+01 6.351963020e+02 2.489150853e+00 0.68 6.696770284e+01 2.125874318e+02 2.167187309e+02 1.314865000e+01 5.768256025e+02 2.254433789e+00 0.70 6.213237706e+01 1.979889298e+02 2.024212039e+02 1.241382040e+01 5.246283262e+02 2.038536539e+00 0.72 5.767863599e+01 1.843940719e+02 1.890029819e+02 1.171228147e+01 4.778442944e+02 1.839579037e+00 0.74 5.356876047e+01 1.717274838e+02 1.764119463e+02 1.104184029e+01 4.358213702e+02 1.655929091e+00 0.76 4.976972277e+01 1.599206367e+02 1.645990437e+02 1.040052748e+01 3.979980540e+02 1.486166743e+00 0.78 4.650861517e+01 1.489110449e+02 1.535180984e+02 9.786567785e+00 3.638891798e+02 1.329054155e+00 0.80 4.707442179e+01 1.386415838e+02 1.431256384e+02 9.198355166e+00 3.330741409e+02 1.183510127e+00 0.82 5.093200490e+01 1.290599029e+02 1.333807331e+02 8.634431727e+00 3.051871291e+02 1.048588357e+00 0.84 5.653282195e+01 1.201179222e+02 1.242448414e+02 8.093469684e+00 2.799090185e+02 9.234588482e-01 0.86 6.278349421e+01 1.117713948e+02 1.156816709e+02 7.574255981e+00 2.569606004e+02 8.073919681e-01 0.88 6.893501043e+01 1.039795277e+02 1.076570448e+02 7.075679039e+00 2.360969052e+02 6.997446877e-01 0.90 7.449743998e+01 9.670464884e+01 1.001387779e+02 6.596717331e+00 2.171024320e+02 5.999487002e-01 0.92 7.917342608e+01 8.991191640e+01 9.309656049e+01 6.136429518e+00 1.997871246e+02 5.075001336e-01 0.94 8.280651033e+01 8.356906165e+01 8.650184890e+01 5.693945848e+00 1.839829582e+02 4.219505962e-01 0.96 8.534127555e+01 7.764616162e+01 8.032776287e+01 5.268460691e+00 1.695410437e+02 3.428993955e-01 0.98 8.679277487e+01 7.211543722e+01 7.454898915e+01 4.859226001e+00 1.563291582e+02 2.699867544e-01 1.00 8.722328493e+01 6.695107300e+01 6.914171131e+01 4.465545585e+00 1.442296309e+02 2.028878801e-01 1.02 8.672482864e+01 6.212905607e+01 6.417701021e+01 4.086770074e+00 1.331250128e+02 1.413077949e-01 1.04 8.540619166e+01 5.762703133e+01 6.013700376e+01 3.722292535e+00 1.227064231e+02 8.497681174e-02 1.06 8.338344970e+01 5.342417106e+01 5.680175785e+01 3.375393588e+00 1.128558849e+02 3.603504935e-02 1.08 8.077320952e+01 4.950105725e+01 5.391244668e+01 3.125213582e+00 1.035530988e+02 8.954065071e-02 1.10 7.768793475e+01 4.583957474e+01 5.128979991e+01 2.975852798e+00 9.478192872e+01 2.495766069e-01 1.12 7.423286271e+01 4.242281437e+01 4.881398017e+01 2.895310629e+00 8.652852875e+01 4.637947808e-01 1.14 7.050411603e+01 3.923498462e+01 4.640881865e+01 2.858122200e+00 7.878000427e+01 6.957144645e-01 1.16 6.658770721e+01 3.626121929e+01 4.402967726e+01 2.844248542e+00 7.152347279e+01 9.206616895e-01 1.18 6.255919114e+01 3.355976348e+01 4.165418913e+01 2.838204793e+00 6.474544683e+01 1.122801048e+00 1.20 5.848378049e+01 3.115966972e+01 3.927525090e+01 2.828304691e+00 5.843146989e+01 1.292822975e+00 1.22 5.441678257e+01 2.898517492e+01 3.689577852e+01 2.806007567e+00 5.256594699e+01 1.426151944e+00 1.24 5.040424294e+01 2.698062983e+01 3.452483839e+01 2.765357191e+00 4.713211923e+01 1.521570680e+00 1.26 4.648371660e+01 2.510635044e+01 3.217483842e+01 2.702500241e+00 4.211214161e+01 1.580170272e+00 1.28 4.268510373e+01 2.333481168e+01 2.985953565e+01 2.615275187e+00 3.748723073e+01 1.604552585e+00 1.30 3.903150240e+01 2.164760155e+01 2.759266446e+01 2.502863215e+00 3.323785540e+01 1.598235746e+00 1.32 3.554004934e+01 2.003300189e+01 2.538703265e+01 2.365492715e+00 2.934394994e+01 1.565216795e+00 1.34 3.222272372e+01 1.848408929e+01 2.325396610e+01 2.204190950e+00 2.578513409e+01 1.509656407e+00 1.36 2.908709947e+01 1.699726087e+01 2.120300841e+01 2.020576632e+00 2.254092813e+01 1.435657341e+00 1.38 2.613703885e+01 1.557110507e+01 1.924180230e+01 1.816687721e+00 1.959095496e+01 1.347114597e+00 1.40 2.337332075e+01 1.420555210e+01 1.737609845e+01 1.594839920e+00 1.691512357e+01 1.247619742e+00 1.42 2.079420341e+01 1.290124733e+01 1.560985029e+01 1.357511381e+00 1.449379077e+01 1.140404641e+00 1.44 1.839592295e+01 1.165910168e+01 1.394536330e+01 1.107249919e+00 1.230789933e+01 1.028310808e+00 1.46 1.617312925e+01 1.047998081e+01 1.238347436e+01 8.465994421e-01 1.033909233e+01 9.137902971e-01 1.48 1.411926394e+01 9.364501390e+00 1.092374494e+01 5.780426412e-01 8.569804248e+00 7.989196848e-01 1.50 1.222688434e+01 8.312909208e+00 9.564655753e+00 3.039574459e-01 6.983329915e+00 6.854210409e-01 1.52 1.048793828e+01 7.325018073e+00 8.303794984e+00 2.658497404e-02 5.563873368e+00 5.746890450e-01 1.54 8.893994681e+00 6.400193250e+00 7.138034407e+00 -2.519929042e-01 4.296578166e+00 4.678216929e-01 1.56 7.436434523e+00 5.537366101e+00 6.063688751e+00 -5.298680809e-01 3.167541537e+00 3.656524822e-01 1.58 6.106606898e+00 4.735069594e+00 5.076659643e+00 -8.053142882e-01 2.163814621e+00 2.687826353e-01 1.60 4.895954590e+00 3.991486960e+00 4.172562444e+00 -1.076789893e+00 1.273390540e+00 1.776124476e-01 1.62 3.796113122e+00 3.304507205e+00 3.346834546e+00 -1.342936558e+00 4.851827098e-01 9.237096793e-02 1.64 2.798987114e+00 2.671783098e+00 2.594827163e+00 -1.602574650e+00 -2.110048446e-01 1.314551209e-02 1.66 1.896807179e+00 2.090788485e+00 1.911881805e+00 -1.854696122e+00 -8.245136511e-01 -6.008779955e-02 1.68 1.082170545e+00 1.558872488e+00 1.293392727e+00 -2.098455587e+00 -1.363871482e+00 -1.274486061e-01 1.70 3.480680021e-01 1.073309292e+00 7.348569371e-01 -2.333160086e+00 -1.836836508e+00 -1.891338778e-01 1.72 -3.121004867e-01 6.313425743e-01 2.319131751e-01 -2.558257986e+00 -2.250443662e+00 -2.453993303e-01 1.74 -9.045192695e-01 2.302241486e-01 -2.196286664e-01 -2.773327430e+00 -2.611051967e+00 -2.965431204e-01 1.76 -1.434957983e+00 -1.327531873e-01 -6.237663108e-01 -2.978064589e+00 -2.924392267e+00 -3.428916752e-01 1.78 -1.908778585e+00 -4.602284935e-01 -9.842906288e-01 -3.172271981e+00 -3.195614473e+00 -3.847875424e-01 1.80 -2.330947260e+00 -7.547508510e-01 -1.304776026e+00 -3.355847063e+00 -3.429333743e+00 -4.225791055e-01 1.82 -2.706048276e+00 -1.018762409e+00 -1.588577807e+00 -3.528771197e+00 -3.629675025e+00 -4.566120088e-01 1.84 -3.038300886e+00 -1.254585825e+00 -1.838832948e+00 -3.691099157e+00 -3.800315739e+00 -4.872221490e-01 1.86 -3.331578229e+00 -1.464415554e+00 -2.058463172e+00 -3.842949221e+00 -3.944526367e+00 -5.147300807e-01 1.88 -3.589427353e+00 -1.650312484e+00 -2.250180434e+00 -3.984493896e+00 -4.065208808e+00 -5.394368620e-01 1.90 -3.815091359e+00 -1.814201390e+00 -2.416494187e+00 -4.115951344e+00 -4.164932226e+00 -5.616255060e-01 1.92 -4.011535071e+00 -1.957870756e+00 -2.559719960e+00 -4.237577491e+00 -4.245966471e+00 -5.815580806e-01 1.94 -4.181468702e+00 -2.082974530e+00 -2.681988855e+00 -4.349658822e+00 -4.310313064e+00 -5.994682287e-01 1.96 -4.327369046e+00 -2.191035417e+00 -2.785257573e+00 -4.452505875e+00 -4.359733686e+00 -6.155606982e-01 1.98 -4.451498955e+00 -2.283449544e+00 -2.871318763e+00 -4.546447386e+00 -4.395776385e+00 -6.300118584e-01 2.00 -4.555925192e+00 -2.361498766e+00 -2.941811420e+00 -4.631825067e+00 -4.419799502e+00 -6.429707218e-01 2.02 -4.642534778e+00 -2.426373410e+00 -2.998231180e+00 -4.708988997e+00 -4.432996272e+00 -6.545603692e-01 2.04 -4.713050038e+00 -2.479182180e+00 -3.041940692e+00 -4.778293569e+00 -4.436437131e+00 -6.648803042e-01 2.06 -4.769042370e+00 -2.520957152e+00 -3.074183333e+00 -4.840093977e+00 -4.431100446e+00 -6.740121939e-01 2.08 -4.811944176e+00 -2.552658453e+00 -3.096092393e+00 -4.894743163e+00 -4.417881444e+00 -6.820245590e-01 2.10 -4.843055710e+00 -2.575178651e+00 -3.108669167e+00 -4.942589068e+00 -4.397599060e+00 -6.889752681e-01 2.12 -4.863559890e+00 -2.589346905e+00 -3.112817557e+00 -4.983972621e+00 -4.371002213e+00 -6.949137513e-01 2.14 -4.874535087e+00 -2.595932864e+00 -3.109370613e+00 -5.019226057e+00 -4.338775575e+00 -6.998830095e-01 2.16 -4.876963887e+00 -2.595650358e+00 -3.099095702e+00 -5.048671458e+00 -4.301544884e+00 -7.039213940e-01 2.18 -4.871741108e+00 -2.589160872e+00 -3.082699196e+00 -5.072619601e+00 -4.259881798e+00 -7.070626140e-01 2.20 -4.859681169e+00 -2.577076841e+00 -3.060830851e+00 -5.091369074e+00 -4.214308381e+00 -7.093324765e-01 2.22 -4.841524868e+00 -2.559964756e+00 -3.034087916e+00 -5.105205634e+00 -4.165301200e+00 -7.107559744e-01 2.24 -4.817945591e+00 -2.538348118e+00 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