# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti # implementation = 2025--Sharifi-H--Cr-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 Cr Ti Cr Cr 0.02 6.954133520e+02 2.417615167e+03 6.540873203e+02 0.04 3.373286853e+02 1.956583763e+03 2.974270961e+02 0.06 2.202533478e+02 1.742489161e+03 1.817366538e+02 0.08 1.626789209e+02 1.593490992e+03 1.255085055e+02 0.10 1.286863023e+02 1.473356432e+03 9.282445045e+01 0.12 1.063475260e+02 1.369861028e+03 7.175739755e+01 0.14 9.057880543e+01 1.277640817e+03 5.722441042e+01 0.16 7.885673538e+01 1.193907638e+03 4.670291143e+01 0.18 6.979212447e+01 1.117022131e+03 3.880451606e+01 0.20 6.256026894e+01 1.045923220e+03 3.270530857e+01 0.22 5.664246515e+01 9.798688751e+02 2.788735627e+01 0.24 5.169723187e+01 9.183066274e+02 2.400993348e+01 0.26 4.749123708e+01 8.608038250e+02 2.084044988e+01 0.28 4.386001067e+01 8.070077107e+02 1.821516468e+01 0.30 4.068452969e+01 7.566214065e+02 1.601577310e+01 0.32 3.787667941e+01 7.093888067e+02 1.415486872e+01 0.34 3.536991671e+01 6.650847035e+02 1.256660780e+01 0.36 3.311310267e+01 6.235081108e+02 1.120054293e+01 0.38 3.106631805e+01 5.844775978e+02 1.001743918e+01 0.40 2.919796226e+01 5.478279330e+02 8.986373767e+00 0.42 2.748270276e+01 5.134076024e+02 8.082685975e+00 0.44 2.589999717e+01 4.810769240e+02 7.286499636e+00 0.46 2.443301251e+01 4.507065812e+02 6.581642675e+00 0.48 2.306782304e+01 4.221764559e+02 5.954845050e+00 0.50 2.179280593e+01 3.953746787e+02 5.395134479e+00 0.52 2.059818143e+01 3.701968429e+02 4.893376521e+00 0.54 1.947565845e+01 3.465453411e+02 4.441920000e+00 0.56 1.841815845e+01 3.243287970e+02 4.034320609e+00 0.58 1.741959864e+01 3.034615723e+02 3.665123775e+00 0.60 1.647471982e+01 2.838633329e+02 3.329692099e+00 0.62 1.557894875e+01 2.654586646e+02 3.024067164e+00 0.64 1.472828717e+01 2.481767283e+02 2.744858108e+00 0.66 1.391922168e+01 2.319509485e+02 2.489150853e+00 0.68 1.314865000e+01 2.167187309e+02 2.254433789e+00 0.70 1.241382040e+01 2.024212039e+02 2.038536539e+00 0.72 1.171228147e+01 1.890029819e+02 1.839579037e+00 0.74 1.104184029e+01 1.764119463e+02 1.655929091e+00 0.76 1.040052748e+01 1.645990437e+02 1.486166743e+00 0.78 9.786567785e+00 1.535180984e+02 1.329054155e+00 0.80 9.198355166e+00 1.431256384e+02 1.183510127e+00 0.82 8.634431727e+00 1.333807331e+02 1.048588357e+00 0.84 8.093469684e+00 1.242448414e+02 9.234588482e-01 0.86 7.574255981e+00 1.156816709e+02 8.073919681e-01 0.88 7.075679039e+00 1.076570448e+02 6.997446877e-01 0.90 6.596717331e+00 1.001387779e+02 5.999487002e-01 0.92 6.136429518e+00 9.309656049e+01 5.075001336e-01 0.94 5.693945848e+00 8.650184890e+01 4.219505962e-01 0.96 5.268460691e+00 8.032776287e+01 3.428993955e-01 0.98 4.859226001e+00 7.454898915e+01 2.699867544e-01 1.00 4.465545585e+00 6.914171131e+01 2.028878801e-01 1.02 4.086770074e+00 6.417701021e+01 1.413077949e-01 1.04 3.722292535e+00 6.013700376e+01 8.497681174e-02 1.06 3.375393588e+00 5.680175785e+01 3.603504935e-02 1.08 3.125213582e+00 5.391244668e+01 8.954065071e-02 1.10 2.975852798e+00 5.128979991e+01 2.495766069e-01 1.12 2.895310629e+00 4.881398017e+01 4.637947808e-01 1.14 2.858122200e+00 4.640881865e+01 6.957144645e-01 1.16 2.844248542e+00 4.402967726e+01 9.206616895e-01 1.18 2.838204793e+00 4.165418913e+01 1.122801048e+00 1.20 2.828304691e+00 3.927525090e+01 1.292822975e+00 1.22 2.806007567e+00 3.689577852e+01 1.426151944e+00 1.24 2.765357191e+00 3.452483839e+01 1.521570680e+00 1.26 2.702500241e+00 3.217483842e+01 1.580170272e+00 1.28 2.615275187e+00 2.985953565e+01 1.604552585e+00 1.30 2.502863215e+00 2.759266446e+01 1.598235746e+00 1.32 2.365492715e+00 2.538703265e+01 1.565216795e+00 1.34 2.204190950e+00 2.325396610e+01 1.509656407e+00 1.36 2.020576632e+00 2.120300841e+01 1.435657341e+00 1.38 1.816687721e+00 1.924180230e+01 1.347114597e+00 1.40 1.594839920e+00 1.737609845e+01 1.247619742e+00 1.42 1.357511381e+00 1.560985029e+01 1.140404641e+00 1.44 1.107249919e+00 1.394536330e+01 1.028310808e+00 1.46 8.465994421e-01 1.238347436e+01 9.137902971e-01 1.48 5.780426412e-01 1.092374494e+01 7.989196848e-01 1.50 3.039574459e-01 9.564655753e+00 6.854210409e-01 1.52 2.658497404e-02 8.303794984e+00 5.746890450e-01 1.54 -2.519929042e-01 7.138034407e+00 4.678216929e-01 1.56 -5.298680809e-01 6.063688751e+00 3.656524822e-01 1.58 -8.053142882e-01 5.076659643e+00 2.687826353e-01 1.60 -1.076789893e+00 4.172562444e+00 1.776124476e-01 1.62 -1.342936558e+00 3.346834546e+00 9.237096793e-02 1.64 -1.602574650e+00 2.594827163e+00 1.314551209e-02 1.66 -1.854696122e+00 1.911881805e+00 -6.008779955e-02 1.68 -2.098455587e+00 1.293392727e+00 -1.274486061e-01 1.70 -2.333160086e+00 7.348569371e-01 -1.891338778e-01 1.72 -2.558257986e+00 2.319131751e-01 -2.453993303e-01 1.74 -2.773327430e+00 -2.196286664e-01 -2.965431204e-01 1.76 -2.978064589e+00 -6.237663108e-01 -3.428916752e-01 1.78 -3.172271981e+00 -9.842906288e-01 -3.847875424e-01 1.80 -3.355847063e+00 -1.304776026e+00 -4.225791055e-01 1.82 -3.528771197e+00 -1.588577807e+00 -4.566120088e-01 1.84 -3.691099157e+00 -1.838832948e+00 -4.872221490e-01 1.86 -3.842949221e+00 -2.058463172e+00 -5.147300807e-01 1.88 -3.984493896e+00 -2.250180434e+00 -5.394368620e-01 1.90 -4.115951344e+00 -2.416494187e+00 -5.616255060e-01 1.92 -4.237577491e+00 -2.559719960e+00 -5.815580806e-01 1.94 -4.349658822e+00 -2.681988855e+00 -5.994682287e-01 1.96 -4.452505875e+00 -2.785257573e+00 -6.155606982e-01 1.98 -4.546447386e+00 -2.871318763e+00 -6.300118584e-01 2.00 -4.631825067e+00 -2.941811420e+00 -6.429707218e-01 2.02 -4.708988997e+00 -2.998231180e+00 -6.545603692e-01 2.04 -4.778293569e+00 -3.041940692e+00 -6.648803042e-01 2.06 -4.840093977e+00 -3.074183333e+00 -6.740121939e-01 2.08 -4.894743163e+00 -3.096092393e+00 -6.820245590e-01 2.10 -4.942589068e+00 -3.108669167e+00 -6.889752681e-01 2.12 -4.983972621e+00 -3.112817557e+00 -6.949137513e-01 2.14 -5.019226057e+00 -3.109370613e+00 -6.998830095e-01 2.16 -5.048671458e+00 -3.099095702e+00 -7.039213940e-01 2.18 -5.072619601e+00 -3.082699196e+00 -7.070626140e-01 2.20 -5.091369074e+00 -3.060830851e+00 -7.093324765e-01 2.22 -5.105205634e+00 -3.034087916e+00 -7.107559744e-01 2.24 -5.114401778e+00 -3.003018951e+00 -7.113598625e-01 2.26 -5.119216497e+00 -2.968127410e+00 -7.111729050e-01 2.28 -5.119895193e+00 -2.929874974e+00 -7.102259366e-01 2.30 -5.116669732e+00 -2.888684665e+00 -7.085517642e-01 2.32 -5.109758860e+00 -2.844943747e+00 -7.061849388e-01 2.34 -5.099370560e+00 -2.799006427e+00 -7.031614307e-01 2.36 -5.085704123e+00 -2.751196366e+00 -6.995182407e-01 2.38 -5.068950572e+00 -2.701809016e+00 -6.952929821e-01 2.40 -5.049292959e+00 -2.651113789e+00 -6.905234599e-01 2.42 -5.026906646e+00 -2.599356067e+00 -6.852472729e-01 2.44 -5.001959579e+00 -2.546759063e+00 -6.795014575e-01 2.46 -4.974612548e+00 -2.493525550e+00 -6.733221834e-01 2.48 -4.945019448e+00 -2.439839451e+00 -6.667445099e-01 2.50 -4.913327519e+00 -2.385867310e+00 -6.598022274e-01 2.52 -4.879677588e+00 -2.331759653e+00 -6.525305275e-01 2.54 -4.844204299e+00 -2.277651240e+00 -6.449677869e-01 2.56 -4.807036335e+00 -2.223652231e+00 -6.371499223e-01 2.58 -4.768296637e+00 -2.169855566e+00 -6.291098966e-01 2.60 -4.728102613e+00 -2.116345750e+00 -6.208779224e-01 2.62 -4.686566338e+00 -2.063199501e+00 -6.124816643e-01 2.64 -4.643794755e+00 -2.010486241e+00 -6.039464355e-01 2.66 -4.599889863e+00 -1.958268556e+00 -5.952953852e-01 2.68 -4.554948904e+00 -1.906602640e+00 -5.865496741e-01 2.70 -4.509064541e+00 -1.855538715e+00 -5.777286385e-01 2.72 -4.462325034e+00 -1.805121430e+00 -5.688499423e-01 2.74 -4.414814404e+00 -1.755390228e+00 -5.599297156e-01 2.76 -4.366612603e+00 -1.706379694e+00 -5.509826833e-01 2.78 -4.317795666e+00 -1.658119853e+00 -5.420222821e-01 2.80 -4.268435868e+00 -1.610636422e+00 -5.330607676e-01 2.82 -4.218601872e+00 -1.563951006e+00 -5.241093128e-01 2.84 -4.168358870e+00 -1.518081224e+00 -5.151780975e-01 2.86 -4.117768725e+00 -1.473040731e+00 -5.062763906e-01 2.88 -4.066890102e+00 -1.428839128e+00 -4.974126251e-01 2.90 -4.015778603e+00 -1.385481659e+00 -4.885944668e-01 2.92 -3.964486886e+00 -1.342968599e+00 -4.798288771e-01 2.94 -3.913069046e+00 -1.301294082e+00 -4.711221704e-01 2.96 -3.861592177e+00 -1.260443925e+00 -4.624800668e-01 2.98 -3.810121641e+00 -1.220391581e+00 -4.539077402e-01 3.00 -3.758716939e+00 -1.181090475e+00 -4.454098621e-01 3.02 -3.707432161e+00 -1.142459116e+00 -4.369906423e-01 3.04 -3.656316393e+00 -1.104351308e+00 -4.286538655e-01 3.06 -3.605414104e+00 -1.066494502e+00 -4.204029250e-01 3.08 -3.554765500e+00 -1.028357963e+00 -4.122408540e-01 3.10 -3.504406851e+00 -9.888635040e-01 -4.041703538e-01 3.12 -3.454370806e+00 -9.457480615e-01 -3.961938197e-01 3.14 -3.404686668e+00 -8.942372825e-01 -3.883133648e-01 3.16 -3.355380664e+00 -8.249228145e-01 -3.805308422e-01 3.18 -3.306476188e+00 -7.237702331e-01 -3.728478646e-01 3.20 -3.257994029e+00 -5.860404406e-01 -3.652658231e-01 3.22 -3.209952581e+00 -4.430267528e-01 -3.577859038e-01 3.24 -3.162368038e+00 -3.405064289e-01 -3.504091037e-01 3.26 -3.115254575e+00 -2.856060023e-01 -3.431362447e-01 3.28 -3.068624517e+00 -2.587236811e-01 -3.359679868e-01 3.30 -3.022488492e+00 -2.433643480e-01 -3.289048402e-01 3.32 -2.976855578e+00 -2.318186436e-01 -3.219471767e-01 3.34 -2.931733431e+00 -2.213831876e-01 -3.150952396e-01 3.36 -2.887128414e+00 -2.112853157e-01 -3.083491535e-01 3.38 -2.843045707e+00 -2.013389587e-01 -3.017089329e-01 3.40 -2.799489413e+00 -1.915034819e-01 -2.951744903e-01 3.42 -2.756462657e+00 -1.817680823e-01 -2.887456438e-01 3.44 -2.713967676e+00 -1.721274348e-01 -2.824221239e-01 3.46 -2.672005899e+00 -1.625776924e-01 -2.762035800e-01 3.48 -2.630578031e+00 -1.531161173e-01 -2.700895865e-01 3.50 -2.589684116e+00 -1.437412414e-01 -2.640796482e-01 3.52 -2.549323610e+00 -1.344531056e-01 -2.581732051e-01 3.54 -2.509495437e+00 -1.252535213e-01 -2.523696381e-01 3.56 -2.470198050e+00 -1.161463466e-01 -2.466682725e-01 3.58 -2.431429478e+00 -1.071377647e-01 -2.410683828e-01 3.60 -2.393187376e+00 -9.823655406e-02 -2.355691962e-01 3.62 -2.355469071e+00 -8.945433050e-02 -2.301698966e-01 3.64 -2.318271596e+00 -8.080574021e-02 -2.248696276e-01 3.66 -2.281591734e+00 -7.230857734e-02 -2.196674961e-01 3.68 -2.245426045e+00 -6.398379565e-02 -2.145625748e-01 3.70 -2.209770898e+00 -5.585538274e-02 -2.095539057e-01 3.72 -2.174622496e+00 -4.795006763e-02 -2.046405019e-01 3.74 -2.139976899e+00 -4.029683515e-02 -1.998213507e-01 3.76 -2.105830042e+00 -3.292623293e-02 -1.950954157e-01 3.78 -2.072177750e+00 -2.586947018e-02 -1.904616390e-01 3.80 -2.039015755e+00 -1.915732680e-02 -1.859189432e-01 3.82 -2.006339700e+00 -1.281891507e-02 -1.814662337e-01 3.84 -1.974145150e+00 -6.880357397e-03 -1.771024001e-01 3.86 -1.942427597e+00 -1.363467220e-03 -1.728263181e-01 3.88 -1.911182465e+00 3.715469179e-03 -1.686368514e-01 3.90 -1.880405111e+00 8.346705296e-03 -1.645328529e-01 3.92 -1.850090830e+00 1.252774427e-02 -1.605131664e-01 3.94 -1.820234853e+00 1.626367382e-02 -1.565766279e-01 3.96 -1.790832346e+00 1.956707870e-02 -1.527220669e-01 3.98 -1.761878404e+00 2.245752789e-02 -1.489483078e-01 4.00 -1.733368034e+00 2.496067270e-02 -1.452541712e-01 4.02 -1.705296125e+00 2.710702601e-02 -1.416384744e-01 4.04 -1.677657385e+00 2.893052685e-02 -1.381000333e-01 4.06 -1.650446233e+00 3.046700568e-02 -1.346376629e-01 4.08 -1.623656597e+00 3.175267111e-02 -1.312501784e-01 4.10 -1.597281546e+00 3.282272814e-02 -1.279363961e-01 4.12 -1.571312621e+00 3.371021561e-02 -1.246951342e-01 4.14 -1.545738573e+00 3.444512489e-02 -1.215252138e-01 4.16 -1.520542945e+00 3.505382630e-02 -1.184254596e-01 4.18 -1.495699299e+00 3.555880267e-02 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