# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-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 Fe Ti Ti Ti Fe Fe 0.02 1.617866041e+04 6.954133520e+02 4.000875199e+05 0.04 7.053863316e+03 3.373286853e+02 1.675325584e+05 0.06 4.158635013e+03 2.202533478e+02 9.548852264e+04 0.08 2.783666409e+03 1.626789209e+02 6.204120064e+04 0.10 2.002058202e+03 1.286863023e+02 4.341559740e+04 0.12 1.508649948e+03 1.063475260e+02 3.187892766e+04 0.14 1.174809506e+03 9.057880543e+01 2.421338265e+04 0.16 9.374782457e+02 7.885673538e+01 1.886035540e+04 0.18 7.623855485e+02 6.979212447e+01 1.498155631e+04 0.20 6.294414439e+02 6.256026894e+01 1.208985465e+04 0.22 5.261597235e+02 5.664246515e+01 9.884764039e+03 0.24 4.444104604e+02 5.169723187e+01 8.171982361e+03 0.26 3.786949385e+02 4.749123708e+01 6.820996645e+03 0.28 3.251741958e+02 4.386001067e+01 5.741359459e+03 0.30 2.810956279e+02 4.068452969e+01 4.868749574e+03 0.32 2.444401583e+02 3.787667941e+01 4.156420575e+03 0.34 2.136974847e+02 3.536991671e+01 3.569764456e+03 0.36 1.877186532e+02 3.311310267e+01 3.082750729e+03 0.38 1.656166102e+02 3.106631805e+01 2.675527836e+03 0.40 1.466975846e+02 2.919796226e+01 2.332771206e+03 0.42 1.304127664e+02 2.748270276e+01 2.042522934e+03 0.44 1.163235837e+02 2.589999717e+01 1.795360987e+03 0.46 1.040763720e+02 2.443301251e+01 1.583796014e+03 0.48 9.338361006e+01 2.306782304e+01 1.401827125e+03 0.50 8.400981316e+01 2.179280593e+01 1.244610302e+03 0.52 7.576081980e+01 2.059818143e+01 1.108208636e+03 0.54 6.847555481e+01 1.947565845e+01 9.894020459e+02 0.56 6.201962989e+01 1.841815845e+01 8.855409446e+02 0.58 5.628033623e+01 1.741959864e+01 7.944329653e+02 0.60 5.116268496e+01 1.647471982e+01 7.142544237e+02 0.62 4.658240885e+01 1.557894875e+01 6.434806809e+02 0.64 4.431124390e+01 1.472828717e+01 5.808310654e+02 0.66 4.501005922e+01 1.391922168e+01 5.252249402e+02 0.68 4.744141655e+01 1.314865000e+01 4.757465247e+02 0.70 5.072044171e+01 1.241382040e+01 4.316165687e+02 0.72 5.423181234e+01 1.171228147e+01 3.921693794e+02 0.74 5.756248318e+01 1.104184029e+01 3.568341505e+02 0.76 6.044973597e+01 1.040052748e+01 3.251196896e+02 0.78 6.274117440e+01 9.786567785e+00 2.966018623e+02 0.80 6.436407412e+01 9.198355166e+00 2.709132492e+02 0.82 6.530198067e+01 8.634431727e+00 2.477345700e+02 0.84 6.557697368e+01 8.093469684e+00 2.267875477e+02 0.86 6.523633895e+01 7.574255981e+00 2.078289608e+02 0.88 6.434264774e+01 7.075679039e+00 1.906456484e+02 0.90 6.296648263e+01 6.596717331e+00 1.750503133e+02 0.92 6.118119558e+01 6.136429518e+00 1.608779817e+02 0.94 5.905922371e+01 5.693945848e+00 1.479829998e+02 0.96 5.666959110e+01 5.268460691e+00 1.362364852e+02 0.98 5.407630300e+01 4.859226001e+00 1.255246901e+02 1.00 5.133740821e+01 4.465545585e+00 1.154488517e+02 1.02 4.850454989e+01 4.086770074e+00 1.053619247e+02 1.04 4.562287036e+01 3.722292535e+00 9.551484895e+01 1.06 4.273116490e+01 3.375393588e+00 8.610845183e+01 1.08 3.986220190e+01 3.125213582e+00 7.726883824e+01 1.10 3.704315168e+01 2.975852798e+00 6.906694180e+01 1.12 3.429607648e+01 2.895310629e+00 6.153357747e+01 1.14 3.163844763e+01 2.858122200e+00 5.467097347e+01 1.16 2.908366772e+01 2.844248542e+00 4.846155540e+01 1.18 2.664157815e+01 2.838204793e+00 4.287457436e+01 1.20 2.431894159e+01 2.828304691e+00 3.787106516e+01 1.22 2.211989218e+01 2.806007567e+00 3.340750793e+01 1.24 2.004634792e+01 2.765357191e+00 2.943848831e+01 1.26 1.809838445e+01 2.702500241e+00 2.591859236e+01 1.28 1.627456938e+01 2.615275187e+00 2.280371524e+01 1.30 1.457225796e+01 2.502863215e+00 2.005192865e+01 1.32 1.298785245e+01 2.365492715e+00 1.762401721e+01 1.34 1.151702695e+01 2.204190950e+00 1.548377063e+01 1.36 1.015492063e+01 2.020576632e+00 1.359809925e+01 1.38 8.896302178e+00 1.816687721e+00 1.193702262e+01 1.40 7.735708194e+00 1.594839920e+00 1.047357218e+01 1.42 6.667558392e+00 1.357511381e+00 9.183636983e+00 1.44 5.686250300e+00 1.107249919e+00 8.045772174e+00 1.46 4.786235943e+00 8.465994421e-01 7.040990280e+00 1.48 3.962082863e+00 5.780426412e-01 6.152545446e+00 1.50 3.208521580e+00 3.039574459e-01 5.365719107e+00 1.52 2.520481658e+00 2.658497404e-02 4.667613481e+00 1.54 1.893117869e+00 -2.519929042e-01 4.046955723e+00 1.56 1.321828090e+00 -5.298680809e-01 3.493915675e+00 1.58 8.022643762e-01 -8.053142882e-01 2.999938413e+00 1.60 3.303383140e-01 -1.076789893e+00 2.557591451e+00 1.62 -9.777817531e-02 -1.342936558e+00 2.160426420e+00 1.64 -4.856557074e-01 -1.602574650e+00 1.802855806e+00 1.66 -8.366132610e-01 -1.854696122e+00 1.480043775e+00 1.68 -1.153726169e+00 -2.098455587e+00 1.187808857e+00 1.70 -1.439835803e+00 -2.333160086e+00 9.225379902e-01 1.72 -1.697560462e+00 -2.558257986e+00 6.811110059e-01 1.74 -1.929307007e+00 -2.773327430e+00 4.608346532e-01 1.76 -2.137283117e+00 -2.978064589e+00 2.593849439e-01 1.78 -2.323511561e+00 -3.172271981e+00 7.475703760e-02 1.80 -2.489846161e+00 -3.355847063e+00 -9.477821362e-02 1.82 -2.637986121e+00 -3.528771197e+00 -2.507119663e-01 1.84 -2.769488991e+00 -3.691099157e+00 -3.943299262e-01 1.86 -2.885782525e+00 -3.842949221e+00 -5.267400961e-01 1.88 -2.988175571e+00 -3.984493896e+00 -6.488966099e-01 1.90 -3.077868002e+00 -4.115951344e+00 -7.616215339e-01 1.92 -3.155959830e+00 -4.237577491e+00 -8.656229785e-01 1.94 -3.223459550e+00 -4.349658822e+00 -9.615105543e-01 1.96 -3.281291766e+00 -4.452505875e+00 -1.049808673e+00 1.98 -3.330304183e+00 -4.546447386e+00 -1.130969246e+00 2.00 -3.371274009e+00 -4.631825067e+00 -1.205397424e+00 2.02 -3.404913800e+00 -4.708988997e+00 -1.273475346e+00 2.04 -3.431876829e+00 -4.778293569e+00 -1.335565656e+00 2.06 -3.452761987e+00 -4.840093977e+00 -1.392012550e+00 2.08 -3.468117559e+00 -4.894743163e+00 -1.443142753e+00 2.10 -3.478440527e+00 -4.942589068e+00 -1.489266455e+00 2.12 -3.484184533e+00 -4.983972621e+00 -1.530678171e+00 2.14 -3.485766361e+00 -5.019226057e+00 -1.567657728e+00 2.16 -3.483568879e+00 -5.048671458e+00 -1.600471608e+00 2.18 -3.477943711e+00 -5.072619601e+00 -1.629372933e+00 2.20 -3.469213701e+00 -5.091369074e+00 -1.654601883e+00 2.22 -3.457675175e+00 -5.105205634e+00 -1.676386345e+00 2.24 -3.443600024e+00 -5.114401778e+00 -1.694942531e+00 2.26 -3.427237629e+00 -5.119216497e+00 -1.710475540e+00 2.28 -3.408816620e+00 -5.119895193e+00 -1.723179895e+00 2.30 -3.388546511e+00 -5.116669732e+00 -1.733240035e+00 2.32 -3.366621218e+00 -5.109758860e+00 -1.740830788e+00 2.34 -3.343229793e+00 -5.099370560e+00 -1.746117800e+00 2.36 -3.318548263e+00 -5.085704123e+00 -1.749257955e+00 2.38 -3.292736108e+00 -5.068950572e+00 -1.750399767e+00 2.40 -3.265937667e+00 -5.049292959e+00 -1.749683746e+00 2.42 -3.238283444e+00 -5.026906646e+00 -1.747242762e+00 2.44 -3.209891304e+00 -5.001959579e+00 -1.743202379e+00 2.46 -3.180867579e+00 -4.974612548e+00 -1.737681157e+00 2.48 -3.151308083e+00 -4.945019448e+00 -1.730790474e+00 2.50 -3.121299047e+00 -4.913327519e+00 -1.722634985e+00 2.52 -3.090917976e+00 -4.879677588e+00 -1.713313450e+00 2.54 -3.060234440e+00 -4.844204299e+00 -1.702919020e+00 2.56 -3.029310796e+00 -4.807036335e+00 -1.691539491e+00 2.58 -2.998202855e+00 -4.768296637e+00 -1.679257561e+00 2.60 -2.966960488e+00 -4.728102613e+00 -1.666151070e+00 2.62 -2.935628190e+00 -4.686566338e+00 -1.652293241e+00 2.64 -2.904245585e+00 -4.643794755e+00 -1.637752910e+00 2.66 -2.872847901e+00 -4.599889863e+00 -1.622594755e+00 2.68 -2.841466396e+00 -4.554948904e+00 -1.606879505e+00 2.70 -2.810128751e+00 -4.509064541e+00 -1.590664157e+00 2.72 -2.778859431e+00 -4.462325034e+00 -1.574002173e+00 2.74 -2.747680008e+00 -4.414814404e+00 -1.556943673e+00 2.76 -2.716609462e+00 -4.366612603e+00 -1.539535619e+00 2.78 -2.685664447e+00 -4.317795666e+00 -1.521821993e+00 2.80 -2.654859532e+00 -4.268435868e+00 -1.503843960e+00 2.82 -2.624207418e+00 -4.218601872e+00 -1.485640027e+00 2.84 -2.593719130e+00 -4.168358870e+00 -1.467246196e+00 2.86 -2.563404185e+00 -4.117768725e+00 -1.448696101e+00 2.88 -2.533270751e+00 -4.066890102e+00 -1.430021146e+00 2.90 -2.503325774e+00 -4.015778603e+00 -1.411250628e+00 2.92 -2.473575104e+00 -3.964486886e+00 -1.392411858e+00 2.94 -2.444023606e+00 -3.913069046e+00 -1.373530273e+00 2.96 -2.414675250e+00 -3.861592177e+00 -1.354629540e+00 2.98 -2.385533202e+00 -3.810121641e+00 -1.335731659e+00 3.00 -2.356599898e+00 -3.758716939e+00 -1.316857054e+00 3.02 -2.327877106e+00 -3.707432161e+00 -1.298024664e+00 3.04 -2.299365980e+00 -3.656316393e+00 -1.279252027e+00 3.06 -2.271067102e+00 -3.605414104e+00 -1.260555356e+00 3.08 -2.242980503e+00 -3.554765500e+00 -1.241949621e+00 3.10 -2.215105679e+00 -3.504406851e+00 -1.223448613e+00 3.12 -2.187441582e+00 -3.454370806e+00 -1.205065015e+00 3.14 -2.159986597e+00 -3.404686668e+00 -1.186810466e+00 3.16 -2.132738490e+00 -3.355380664e+00 -1.168695620e+00 3.18 -2.105694331e+00 -3.306476188e+00 -1.150730204e+00 3.20 -2.078850372e+00 -3.257994029e+00 -1.132923072e+00 3.22 -2.052201880e+00 -3.209952581e+00 -1.115282259e+00 3.24 -2.025742898e+00 -3.162368038e+00 -1.097815024e+00 3.26 -1.999465918e+00 -3.115254575e+00 -1.080527905e+00 3.28 -1.973361420e+00 -3.068624517e+00 -1.063426754e+00 3.30 -1.947417247e+00 -3.022488492e+00 -1.046516785e+00 3.32 -1.921617727e+00 -2.976855578e+00 -1.029802611e+00 3.34 -1.895942456e+00 -2.931733431e+00 -1.013288281e+00 3.36 -1.870364598e+00 -2.887128414e+00 -9.969773171e-01 3.38 -1.844848489e+00 -2.843045707e+00 -9.808727464e-01 3.40 -1.819346279e+00 -2.799489413e+00 -9.649771340e-01 3.42 -1.793793178e+00 -2.756462657e+00 -9.492926129e-01 3.44 -1.768100779e+00 -2.713967676e+00 -9.338209119e-01 3.46 -1.742147714e+00 -2.672005899e+00 -9.185633833e-01 3.48 -1.715766778e+00 -2.630578031e+00 -9.035210279e-01 3.50 -1.688727698e+00 -2.589684116e+00 -8.886945193e-01 3.52 -1.660715279e+00 -2.549323610e+00 -8.740842269e-01 3.54 -1.631304568e+00 -2.509495437e+00 -8.596902371e-01 3.56 -1.599939299e+00 -2.470198050e+00 -8.455123740e-01 3.58 -1.565929367e+00 -2.431429478e+00 -8.315502184e-01 3.60 -1.528498630e+00 -2.393187376e+00 -8.178031260e-01 3.62 -1.486930846e+00 -2.355469071e+00 -8.042702446e-01 3.64 -1.440856390e+00 -2.318271596e+00 -7.909505304e-01 3.66 -1.390651624e+00 -2.281591734e+00 -7.778427627e-01 3.68 -1.337765772e+00 -2.245426045e+00 -7.649455591e-01 3.70 -1.284661261e+00 -2.209770898e+00 -7.522573882e-01 3.72 -1.234197807e+00 -2.174622496e+00 -7.397765830e-01 3.74 -1.188730373e+00 -2.139976899e+00 -7.275013524e-01 3.76 -1.149472894e+00 -2.105830042e+00 -7.154297929e-01 3.78 -1.116440282e+00 -2.072177750e+00 -7.035598989e-01 3.80 -1.088825411e+00 -2.039015755e+00 -6.918895730e-01 3.82 -1.065476952e+00 -2.006339700e+00 -6.804166350e-01 3.84 -1.045253959e+00 -1.974145150e+00 -6.691388310e-01 3.86 -1.027206349e+00 -1.942427597e+00 -6.580538414e-01 3.88 -1.010624470e+00 -1.911182465e+00 -6.471592889e-01 3.90 -9.950179203e-01 -1.880405111e+00 -6.364527455e-01 3.92 -9.800678169e-01 -1.850090830e+00 -6.259317394e-01 3.94 -9.655769677e-01 -1.820234853e+00 -6.155937616e-01 3.96 -9.514283693e-01 -1.790832346e+00 -6.054362713e-01 3.98 -9.375546363e-01 -1.761878404e+00 -5.954567017e-01 4.00 -9.239173518e-01 -1.733368034e+00 -5.856524654e-01 4.02 -9.104940912e-01 -1.705296125e+00 -5.760209589e-01 4.04 -8.972708019e-01 -1.677657385e+00 -5.665595672e-01 4.06 -8.842376300e-01 -1.650446233e+00 -5.572656679e-01 4.08 -8.713868104e-01 -1.623656597e+00 -5.481366354e-01 4.10 -8.587117030e-01 -1.597281546e+00 -5.391698438e-01 4.12 -8.462064131e-01 -1.571312621e+00 -5.303626710e-01 4.14 -8.338656773e-01 -1.545738573e+00 -5.217125014e-01 4.16 -8.216848460e-01 -1.520542945e+00 -5.132167288e-01 4.18 -8.096598822e-01 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