# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-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 Cr Fe Cr Ti Fe Fe Ti Ti Fe Ti Cr Cr 0.02 1.675293335e+04 2.417615167e+03 4.000875199e+05 6.954133520e+02 1.617866041e+04 6.540873203e+02 0.04 7.593945975e+03 1.956583763e+03 1.675325584e+05 3.373286853e+02 7.053863316e+03 2.974270961e+02 0.06 4.666495474e+03 1.742489161e+03 9.548852264e+04 2.202533478e+02 4.158635013e+03 1.817366538e+02 0.08 3.261162499e+03 1.593490992e+03 6.204120064e+04 1.626789209e+02 2.783666409e+03 1.255085055e+02 0.10 2.450943549e+03 1.473356432e+03 4.341559740e+04 1.286863023e+02 2.002058202e+03 9.282445045e+01 0.12 1.930577603e+03 1.369861028e+03 3.187892766e+04 1.063475260e+02 1.508649948e+03 7.175739755e+01 0.14 1.569320650e+03 1.277640817e+03 2.421338265e+04 9.057880543e+01 1.174809506e+03 5.722441042e+01 0.16 1.298237293e+03 1.193907638e+03 1.886035540e+04 7.885673538e+01 9.374782457e+02 4.670291143e+01 0.18 1.087310842e+03 1.117022131e+03 1.498155631e+04 6.979212447e+01 7.623855485e+02 3.880451606e+01 0.20 9.192325137e+02 1.045923220e+03 1.208985465e+04 6.256026894e+01 6.294414439e+02 3.270530857e+01 0.22 7.828529166e+02 9.798688751e+02 9.884764039e+03 5.664246515e+01 5.261597235e+02 2.788735627e+01 0.24 6.706318636e+02 9.183066274e+02 8.171982361e+03 5.169723187e+01 4.444104604e+02 2.400993348e+01 0.26 5.772633398e+02 8.608038250e+02 6.820996645e+03 4.749123708e+01 3.786949385e+02 2.084044988e+01 0.28 4.988886093e+02 8.070077107e+02 5.741359459e+03 4.386001067e+01 3.251741958e+02 1.821516468e+01 0.30 4.326237631e+02 7.566214065e+02 4.868749574e+03 4.068452969e+01 2.810956279e+02 1.601577310e+01 0.32 3.762635898e+02 7.093888067e+02 4.156420575e+03 3.787667941e+01 2.444401583e+02 1.415486872e+01 0.34 3.280890957e+02 6.650847035e+02 3.569764456e+03 3.536991671e+01 2.136974847e+02 1.256660780e+01 0.36 2.867384554e+02 6.235081108e+02 3.082750729e+03 3.311310267e+01 1.877186532e+02 1.120054293e+01 0.38 2.511178617e+02 5.844775978e+02 2.675527836e+03 3.106631805e+01 1.656166102e+02 1.001743918e+01 0.40 2.203384230e+02 5.478279330e+02 2.332771206e+03 2.919796226e+01 1.466975846e+02 8.986373767e+00 0.42 1.936705146e+02 5.134076024e+02 2.042522934e+03 2.748270276e+01 1.304127664e+02 8.082685975e+00 0.44 1.705100359e+02 4.810769240e+02 1.795360987e+03 2.589999717e+01 1.163235837e+02 7.286499636e+00 0.46 1.503530693e+02 4.507065812e+02 1.583796014e+03 2.443301251e+01 1.040763720e+02 6.581642675e+00 0.48 1.327765435e+02 4.221764559e+02 1.401827125e+03 2.306782304e+01 9.338361006e+01 5.954845050e+00 0.50 1.174232479e+02 3.953746787e+02 1.244610302e+03 2.179280593e+01 8.400981316e+01 5.395134479e+00 0.52 1.039901028e+02 3.701968429e+02 1.108208636e+03 2.059818143e+01 7.576081980e+01 4.893376521e+00 0.54 9.221885936e+01 3.465453411e+02 9.894020459e+02 1.947565845e+01 6.847555481e+01 4.441920000e+00 0.56 8.188864717e+01 3.243287970e+02 8.855409446e+02 1.841815845e+01 6.201962989e+01 4.034320609e+00 0.58 7.280996100e+01 3.034615723e+02 7.944329653e+02 1.741959864e+01 5.628033623e+01 3.665123775e+00 0.60 6.481975502e+01 2.838633329e+02 7.142544237e+02 1.647471982e+01 5.116268496e+01 3.329692099e+00 0.62 5.777741321e+01 2.654586646e+02 6.434806809e+02 1.557894875e+01 4.658240885e+01 3.024067164e+00 0.64 5.156142030e+01 2.481767283e+02 5.808310654e+02 1.472828717e+01 4.431124390e+01 2.744858108e+00 0.66 4.606658556e+01 2.319509485e+02 5.252249402e+02 1.391922168e+01 4.501005922e+01 2.489150853e+00 0.68 4.120171869e+01 2.167187309e+02 4.757465247e+02 1.314865000e+01 4.744141655e+01 2.254433789e+00 0.70 3.688767345e+01 2.024212039e+02 4.316165687e+02 1.241382040e+01 5.072044171e+01 2.038536539e+00 0.72 3.305568840e+01 1.890029819e+02 3.921693794e+02 1.171228147e+01 5.423181234e+01 1.839579037e+00 0.74 2.964597737e+01 1.764119463e+02 3.568341505e+02 1.104184029e+01 5.756248318e+01 1.655929091e+00 0.76 2.660652519e+01 1.645990437e+02 3.251196896e+02 1.040052748e+01 6.044973597e+01 1.486166743e+00 0.78 2.389205407e+01 1.535180984e+02 2.966018623e+02 9.786567785e+00 6.274117440e+01 1.329054155e+00 0.80 2.146313558e+01 1.431256384e+02 2.709132492e+02 9.198355166e+00 6.436407412e+01 1.183510127e+00 0.82 1.928542387e+01 1.333807331e+02 2.477345700e+02 8.634431727e+00 6.530198067e+01 1.048588357e+00 0.84 1.732899226e+01 1.242448414e+02 2.267875477e+02 8.093469684e+00 6.557697368e+01 9.234588482e-01 0.86 1.556775905e+01 1.156816709e+02 2.078289608e+02 7.574255981e+00 6.523633895e+01 8.073919681e-01 0.88 1.397898807e+01 1.076570448e+02 1.906456484e+02 7.075679039e+00 6.434264774e+01 6.997446877e-01 0.90 1.254285471e+01 1.001387779e+02 1.750503133e+02 6.596717331e+00 6.296648263e+01 5.999487002e-01 0.92 1.124206850e+01 9.309656049e+01 1.608779817e+02 6.136429518e+00 6.118119558e+01 5.075001336e-01 0.94 1.006154375e+01 8.650184890e+01 1.479829998e+02 5.693945848e+00 5.905922371e+01 4.219505962e-01 0.96 8.988112723e+00 8.032776287e+01 1.362364852e+02 5.268460691e+00 5.666959110e+01 3.428993955e-01 0.98 8.010275522e+00 7.454898915e+01 1.255246901e+02 4.859226001e+00 5.407630300e+01 2.699867544e-01 1.00 7.117981772e+00 6.914171131e+01 1.154488517e+02 4.465545585e+00 5.133740821e+01 2.028878801e-01 1.02 6.302440589e+00 6.417701021e+01 1.053619247e+02 4.086770074e+00 4.850454989e+01 1.413077949e-01 1.04 5.555954730e+00 6.013700376e+01 9.551484895e+01 3.722292535e+00 4.562287036e+01 8.497681174e-02 1.06 4.871776029e+00 5.680175785e+01 8.610845183e+01 3.375393588e+00 4.273116490e+01 3.603504935e-02 1.08 4.243979739e+00 5.391244668e+01 7.726883824e+01 3.125213582e+00 3.986220190e+01 8.954065071e-02 1.10 3.667355119e+00 5.128979991e+01 6.906694180e+01 2.975852798e+00 3.704315168e+01 2.495766069e-01 1.12 3.137310396e+00 4.881398017e+01 6.153357747e+01 2.895310629e+00 3.429607648e+01 4.637947808e-01 1.14 2.649790274e+00 4.640881865e+01 5.467097347e+01 2.858122200e+00 3.163844763e+01 6.957144645e-01 1.16 2.201204330e+00 4.402967726e+01 4.846155540e+01 2.844248542e+00 2.908366772e+01 9.206616895e-01 1.18 1.788364983e+00 4.165418913e+01 4.287457436e+01 2.838204793e+00 2.664157815e+01 1.122801048e+00 1.20 1.408433937e+00 3.927525090e+01 3.787106516e+01 2.828304691e+00 2.431894159e+01 1.292822975e+00 1.22 1.058875897e+00 3.689577852e+01 3.340750793e+01 2.806007567e+00 2.211989218e+01 1.426151944e+00 1.24 7.374185906e-01 3.452483839e+01 2.943848831e+01 2.765357191e+00 2.004634792e+01 1.521570680e+00 1.26 4.420183073e-01 3.217483842e+01 2.591859236e+01 2.702500241e+00 1.809838445e+01 1.580170272e+00 1.28 1.708302477e-01 2.985953565e+01 2.280371524e+01 2.615275187e+00 1.627456938e+01 1.604552585e+00 1.30 -7.781696704e-02 2.759266446e+01 2.005192865e+01 2.502863215e+00 1.457225796e+01 1.598235746e+00 1.32 -3.054433805e-01 2.538703265e+01 1.762401721e+01 2.365492715e+00 1.298785245e+01 1.565216795e+00 1.34 -5.134452953e-01 2.325396610e+01 1.548377063e+01 2.204190950e+00 1.151702695e+01 1.509656407e+00 1.36 -7.031293365e-01 2.120300841e+01 1.359809925e+01 2.020576632e+00 1.015492063e+01 1.435657341e+00 1.38 -8.757238770e-01 1.924180230e+01 1.193702262e+01 1.816687721e+00 8.896302178e+00 1.347114597e+00 1.40 -1.032383411e+00 1.737609845e+01 1.047357218e+01 1.594839920e+00 7.735708194e+00 1.247619742e+00 1.42 -1.174192610e+00 1.560985029e+01 9.183636983e+00 1.357511381e+00 6.667558392e+00 1.140404641e+00 1.44 -1.302170146e+00 1.394536330e+01 8.045772174e+00 1.107249919e+00 5.686250300e+00 1.028310808e+00 1.46 -1.417272330e+00 1.238347436e+01 7.040990280e+00 8.465994421e-01 4.786235943e+00 9.137902971e-01 1.48 -1.520396555e+00 1.092374494e+01 6.152545446e+00 5.780426412e-01 3.962082863e+00 7.989196848e-01 1.50 -1.612384556e+00 9.564655753e+00 5.365719107e+00 3.039574459e-01 3.208521580e+00 6.854210409e-01 1.52 -1.694025522e+00 8.303794984e+00 4.667613481e+00 2.658497404e-02 2.520481658e+00 5.746890450e-01 1.54 -1.766059044e+00 7.138034407e+00 4.046955723e+00 -2.519929042e-01 1.893117869e+00 4.678216929e-01 1.56 -1.829177973e+00 6.063688751e+00 3.493915675e+00 -5.298680809e-01 1.321828090e+00 3.656524822e-01 1.58 -1.884031056e+00 5.076659643e+00 2.999938413e+00 -8.053142882e-01 8.022643762e-01 2.687826353e-01 1.60 -1.931225420e+00 4.172562444e+00 2.557591451e+00 -1.076789893e+00 3.303383140e-01 1.776124476e-01 1.62 -1.971328999e+00 3.346834546e+00 2.160426420e+00 -1.342936558e+00 -9.777817531e-02 9.237096793e-02 1.64 -2.004872840e+00 2.594827163e+00 1.802855806e+00 -1.602574650e+00 -4.856557074e-01 1.314551209e-02 1.66 -2.032353296e+00 1.911881805e+00 1.480043775e+00 -1.854696122e+00 -8.366132610e-01 -6.008779955e-02 1.68 -2.054234121e+00 1.293392727e+00 1.187808857e+00 -2.098455587e+00 -1.153726169e+00 -1.274486061e-01 1.70 -2.070948454e+00 7.348569371e-01 9.225379902e-01 -2.333160086e+00 -1.439835803e+00 -1.891338778e-01 1.72 -2.082900706e+00 2.319131751e-01 6.811110059e-01 -2.558257986e+00 -1.697560462e+00 -2.453993303e-01 1.74 -2.090468354e+00 -2.196286664e-01 4.608346532e-01 -2.773327430e+00 -1.929307007e+00 -2.965431204e-01 1.76 -2.094003639e+00 -6.237663108e-01 2.593849439e-01 -2.978064589e+00 -2.137283117e+00 -3.428916752e-01 1.78 -2.093835167e+00 -9.842906288e-01 7.475703760e-02 -3.172271981e+00 -2.323511561e+00 -3.847875424e-01 1.80 -2.090269381e+00 -1.304776026e+00 -9.477821362e-02 -3.355847063e+00 -2.489846161e+00 -4.225791055e-01 1.82 -2.083592046e+00 -1.588577807e+00 -2.507119663e-01 -3.528771197e+00 -2.637986121e+00 -4.566120088e-01 1.84 -2.074069637e+00 -1.838832948e+00 -3.943299262e-01 -3.691099157e+00 -2.769488991e+00 -4.872221490e-01 1.86 -2.061950610e+00 -2.058463172e+00 -5.267400961e-01 -3.842949221e+00 -2.885782525e+00 -5.147300807e-01 1.88 -2.047466590e+00 -2.250180434e+00 -6.488966099e-01 -3.984493896e+00 -2.988175571e+00 -5.394368620e-01 1.90 -2.030833502e+00 -2.416494187e+00 -7.616215339e-01 -4.115951344e+00 -3.077868002e+00 -5.616255060e-01 1.92 -2.012263620e+00 -2.559719960e+00 -8.656229785e-01 -4.237577491e+00 -3.155959830e+00 -5.815580806e-01 1.94 -1.991984417e+00 -2.681988855e+00 -9.615105543e-01 -4.349658822e+00 -3.223459550e+00 -5.994682287e-01 1.96 -1.970208963e+00 -2.785257573e+00 -1.049808673e+00 -4.452505875e+00 -3.281291766e+00 -6.155606982e-01 1.98 -1.947131255e+00 -2.871318763e+00 -1.130969246e+00 -4.546447386e+00 -3.330304183e+00 -6.300118584e-01 2.00 -1.922927842e+00 -2.941811420e+00 -1.205397424e+00 -4.631825067e+00 -3.371274009e+00 -6.429707218e-01 2.02 -1.897759302e+00 -2.998231180e+00 -1.273475346e+00 -4.708988997e+00 -3.404913800e+00 -6.545603692e-01 2.04 -1.871771596e+00 -3.041940692e+00 -1.335565656e+00 -4.778293569e+00 -3.431876829e+00 -6.648803042e-01 2.06 -1.845097304e+00 -3.074183333e+00 -1.392012550e+00 -4.840093977e+00 -3.452761987e+00 -6.740121939e-01 2.08 -1.817856755e+00 -3.096092393e+00 -1.443142753e+00 -4.894743163e+00 -3.468117559e+00 -6.820245590e-01 2.10 -1.790159060e+00 -3.108669167e+00 -1.489266455e+00 -4.942589068e+00 -3.478440527e+00 -6.889752681e-01 2.12 -1.762103051e+00 -3.112817557e+00 -1.530678171e+00 -4.983972621e+00 -3.484184533e+00 -6.949137513e-01 2.14 -1.733778144e+00 -3.109370613e+00 -1.567657728e+00 -5.019226057e+00 -3.485766361e+00 -6.998830095e-01 2.16 -1.705265122e+00 -3.099095702e+00 -1.600471608e+00 -5.048671458e+00 -3.483568879e+00 -7.039213940e-01 2.18 -1.676636851e+00 -3.082699196e+00 -1.629372933e+00 -5.072619601e+00 -3.477943711e+00 -7.070626140e-01 2.20 -1.647958936e+00 -3.060830851e+00 -1.654601883e+00 -5.091369074e+00 -3.469213701e+00 -7.093324765e-01 2.22 -1.619290312e+00 -3.034087916e+00 -1.676386345e+00 -5.105205634e+00 -3.457675175e+00 -7.107559744e-01 2.24 -1.590683792e+00 -3.003018951e+00 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