# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Al # implementation = 2025--Sharifi-H--Fe-Ti-Al--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 Fe Al Ti Fe Ti Al Al Al Fe Ti Ti 0.02 4.000875199e+05 8.205602174e+03 1.617866041e+04 1.028140289e+05 2.028024502e+05 6.954133520e+02 0.04 1.675325584e+05 3.620341894e+03 7.053863316e+03 4.400192354e+04 8.584085000e+04 3.373286853e+02 0.06 9.548852264e+04 2.155921370e+03 4.158635013e+03 2.553665024e+04 4.936318063e+04 2.202533478e+02 0.08 6.204120064e+04 1.455829595e+03 2.783666409e+03 1.685684394e+04 3.232367674e+04 1.626789209e+02 0.10 4.341559740e+04 1.055361569e+03 2.002058202e+03 1.196920789e+04 2.278275139e+04 1.286863023e+02 0.12 3.187892766e+04 8.010843850e+02 1.508649948e+03 8.910587048e+03 1.684306018e+04 1.063475260e+02 0.14 2.421338265e+04 6.280995444e+02 1.174809506e+03 6.858160167e+03 1.287702204e+04 9.057880543e+01 0.16 1.886035540e+04 5.044770353e+02 9.374782457e+02 5.410802380e+03 1.009382831e+04 7.885673538e+01 0.18 1.498155631e+04 4.128034068e+02 7.623855485e+02 4.351605415e+03 8.067057049e+03 6.979212447e+01 0.20 1.208985465e+04 3.428384880e+02 6.294414439e+02 3.553960781e+03 6.548390039e+03 6.256026894e+01 0.22 9.884764039e+03 2.882003824e+02 5.261597235e+02 2.939466088e+03 5.384363528e+03 5.664246515e+01 0.24 8.171982361e+03 2.447239014e+02 4.444104604e+02 2.457234689e+03 4.475557262e+03 5.169723187e+01 0.26 6.820996645e+03 2.095860330e+02 3.786949385e+02 2.072950668e+03 3.755053002e+03 4.749123708e+01 0.28 5.741359459e+03 1.808121109e+02 3.251741958e+02 1.762727048e+03 3.176366243e+03 4.386001067e+01 0.30 4.868749574e+03 1.569836326e+02 2.810956279e+02 1.509490653e+03 2.706350393e+03 4.068452969e+01 0.32 4.156420575e+03 1.370581095e+02 2.444401583e+02 1.300762017e+03 2.320842045e+03 3.787667941e+01 0.34 3.569764456e+03 1.202541327e+02 2.136974847e+02 1.127243071e+03 2.001891765e+03 3.536991671e+01 0.36 3.082750729e+03 1.059758958e+02 1.877186532e+02 9.818915000e+02 1.735949605e+03 3.311310267e+01 0.38 2.675527836e+03 9.376224179e+01 1.656166102e+02 8.592966724e+02 1.512642170e+03 3.106631805e+01 0.40 2.332771206e+03 8.325148881e+01 1.466975846e+02 7.552492328e+02 1.323929610e+03 2.919796226e+01 0.42 2.042522934e+03 7.415665115e+01 1.304127664e+02 6.664381665e+02 1.163512730e+03 2.748270276e+01 0.44 1.795360987e+03 6.624762916e+01 1.163235837e+02 5.902332895e+02 1.026407778e+03 2.589999717e+01 0.46 1.583796014e+03 5.933821299e+01 1.040763720e+02 5.245267649e+02 9.086370674e+02 2.443301251e+01 0.48 1.401827125e+03 5.327645137e+01 9.338361006e+01 4.676158915e+02 8.070005933e+02 2.306782304e+01 0.50 1.244610302e+03 4.793740652e+01 8.400981316e+01 4.181151742e+02 7.189050797e+02 2.179280593e+01 0.52 1.108208636e+03 4.321764776e+01 7.576081980e+01 3.748897255e+02 6.422348238e+02 2.059818143e+01 0.54 9.894020459e+02 3.903101313e+01 6.847555481e+01 3.370042203e+02 5.752529788e+02 1.947565845e+01 0.56 8.855409446e+02 3.530531195e+01 6.201962989e+01 3.036833835e+02 5.165253750e+02 1.841815845e+01 0.58 7.944329653e+02 3.197974050e+01 5.628033623e+01 2.742811966e+02 4.648613427e+02 1.741959864e+01 0.60 7.142544237e+02 2.900258879e+01 5.116268496e+01 2.482566582e+02 4.192672884e+02 1.647471982e+01 0.62 6.434806809e+02 2.676126568e+01 4.658240885e+01 2.251545792e+02 3.789100455e+02 1.557894875e+01 0.64 5.808310654e+02 2.635936593e+01 4.431124390e+01 2.045902836e+02 3.430877814e+02 1.472828717e+01 0.66 5.252249402e+02 2.727672714e+01 4.501005922e+01 1.862373133e+02 3.112067049e+02 1.391922168e+01 0.68 4.757465247e+02 2.901383965e+01 4.744141655e+01 1.698175110e+02 2.827623474e+02 1.314865000e+01 0.70 4.316165687e+02 3.119747886e+01 5.072044171e+01 1.550929773e+02 2.573244374e+02 1.241382040e+01 0.72 3.921693794e+02 3.355331262e+01 5.423181234e+01 1.418595005e+02 2.345245900e+02 1.171228147e+01 0.74 3.568341505e+02 3.588413459e+01 5.756248318e+01 1.299411797e+02 2.140462684e+02 1.104184029e+01 0.76 3.251196896e+02 3.805257043e+01 6.044973597e+01 1.191859969e+02 1.956165468e+02 1.040052748e+01 0.78 2.966018623e+02 3.996734029e+01 6.274117440e+01 1.094621533e+02 1.789993166e+02 9.786567785e+00 0.80 2.709132492e+02 4.157237523e+01 6.436407412e+01 1.006550318e+02 1.639896750e+02 9.198355166e+00 0.82 2.477345700e+02 4.283819411e+01 6.530198067e+01 9.266466413e+01 1.504092581e+02 8.634431727e+00 0.84 2.267875477e+02 4.375509578e+01 6.557697368e+01 8.540361118e+01 1.381023493e+02 8.093469684e+00 0.86 2.078289608e+02 4.432780591e+01 6.523633895e+01 7.879518652e+01 1.269326260e+02 7.574255981e+00 0.88 1.906456484e+02 4.457128065e+01 6.434264774e+01 7.277195764e+01 1.167804234e+02 7.075679039e+00 0.90 1.750503133e+02 4.450744165e+01 6.296648263e+01 6.727448037e+01 1.075404289e+02 6.596717331e+00 0.92 1.608779817e+02 4.416265304e+01 6.118119558e+01 6.225022684e+01 9.911973518e+01 6.136429518e+00 0.94 1.479829998e+02 4.356578985e+01 5.905922371e+01 5.765267227e+01 9.143618427e+01 5.693945848e+00 0.96 1.362364852e+02 4.274677884e+01 5.666959110e+01 5.344048899e+01 8.441696127e+01 5.268460691e+00 0.98 1.255246901e+02 4.173551320e+01 5.407630300e+01 4.956436999e+01 7.799739334e+01 4.859226001e+00 1.00 1.154488517e+02 4.056106344e+01 5.133740821e+01 4.596041709e+01 7.211992011e+01 4.465545585e+00 1.02 1.053619247e+02 3.925112122e+01 4.850454989e+01 4.261633517e+01 6.673321141e+01 4.086770074e+00 1.04 9.551484895e+01 3.783162517e+01 4.562287036e+01 3.952021508e+01 6.185287306e+01 3.722292535e+00 1.06 8.610845183e+01 3.632652849e+01 4.273116490e+01 3.665791631e+01 5.917135765e+01 3.375393588e+00 1.08 7.726883824e+01 3.475767447e+01 3.986220190e+01 3.401414415e+01 5.860707937e+01 3.125213582e+00 1.10 6.906694180e+01 3.314475495e+01 3.704315168e+01 3.157322160e+01 5.925775266e+01 2.975852798e+00 1.12 6.153357747e+01 3.150533018e+01 3.429607648e+01 2.931962957e+01 6.047953731e+01 2.895310629e+00 1.14 5.467097347e+01 2.985489307e+01 3.163844763e+01 2.723837337e+01 6.182689377e+01 2.858122200e+00 1.16 4.846155540e+01 2.820696575e+01 2.908366772e+01 2.531521915e+01 6.300440490e+01 2.844248542e+00 1.18 4.287457436e+01 2.657321700e+01 2.664157815e+01 2.353683447e+01 6.382887090e+01 2.838204793e+00 1.20 3.787106516e+01 2.496359292e+01 2.431894159e+01 2.189085907e+01 6.419961967e+01 2.828304691e+00 1.22 3.340750793e+01 2.338645493e+01 2.211989218e+01 2.036592532e+01 6.407540918e+01 2.806007567e+00 1.24 2.943848831e+01 2.184871963e+01 2.004634792e+01 1.895164386e+01 6.345662269e+01 2.765357191e+00 1.26 2.591859236e+01 2.035599745e+01 1.809838445e+01 1.763856548e+01 6.237165361e+01 2.702500241e+00 1.28 2.280371524e+01 1.891272748e+01 1.627456938e+01 1.641812772e+01 6.086662416e+01 2.615275187e+00 1.30 2.005192865e+01 1.752230615e+01 1.457225796e+01 1.528259287e+01 5.899773249e+01 2.502863215e+00 1.32 1.762401721e+01 1.618720901e+01 1.298785245e+01 1.422498140e+01 5.682565473e+01 2.365492715e+00 1.34 1.548377063e+01 1.490910450e+01 1.151702695e+01 1.323900452e+01 5.441155228e+01 2.204190950e+00 1.36 1.359809925e+01 1.368895923e+01 1.015492063e+01 1.231899820e+01 5.181431401e+01 2.020576632e+00 1.38 1.193702262e+01 1.252713489e+01 8.896302178e+00 1.145985982e+01 4.908874473e+01 1.816687721e+00 1.40 1.047357218e+01 1.142347653e+01 7.735708194e+00 1.065698888e+01 4.628446650e+01 1.594839920e+00 1.42 9.183636983e+00 1.037739251e+01 6.667558392e+00 9.906232158e+00 4.344534969e+01 1.357511381e+00 1.44 8.045772174e+00 9.387926603e+00 5.686250300e+00 9.203833482e+00 4.060933173e+01 1.107249919e+00 1.46 7.040990280e+00 8.453821938e+00 4.786235943e+00 8.546388034e+00 3.780850374e+01 8.465994421e-01 1.48 6.152545446e+00 7.573578361e+00 3.962082863e+00 7.930801617e+00 3.506939028e+01 5.780426412e-01 1.50 5.365719107e+00 6.745503667e+00 3.208521580e+00 7.354254837e+00 3.241335822e+01 3.039574459e-01 1.52 4.667613481e+00 5.967758282e+00 2.520481658e+00 6.814171068e+00 2.985708888e+01 2.658497404e-02 1.54 4.046955723e+00 5.238394190e+00 1.893117869e+00 6.308188170e+00 2.741308459e+01 -2.519929042e-01 1.56 3.493915675e+00 4.555388645e+00 1.321828090e+00 5.834133729e+00 2.509018141e+01 -5.298680809e-01 1.58 2.999938413e+00 3.916673218e+00 8.022643762e-01 5.390003498e+00 2.289404873e+01 -8.053142882e-01 1.60 2.557591451e+00 3.320158636e+00 3.303383140e-01 4.973942613e+00 2.082766397e+01 -1.076789893e+00 1.62 2.160426420e+00 2.763755827e+00 -9.777817531e-02 4.584229366e+00 1.889175248e+01 -1.342936558e+00 1.64 1.802855806e+00 2.245393585e+00 -4.856557074e-01 4.219261192e+00 1.708518863e+01 -1.602574650e+00 1.66 1.480043775e+00 1.763033225e+00 -8.366132610e-01 3.877542563e+00 1.540535596e+01 -1.854696122e+00 1.68 1.187808857e+00 1.314680576e+00 -1.153726169e+00 3.557674605e+00 1.384846553e+01 -2.098455587e+00 1.70 9.225379902e-01 8.983956346e-01 -1.439835803e+00 3.258346158e+00 1.240983433e+01 -2.333160086e+00 1.72 6.811110059e-01 5.123001522e-01 -1.697560462e+00 2.978326078e+00 1.108412535e+01 -2.558257986e+00 1.74 4.608346532e-01 1.545834500e-01 -1.929307007e+00 2.716456633e+00 9.865552153e+00 -2.773327430e+00 1.76 2.593849439e-01 -1.764933285e-01 -2.137283117e+00 2.471647785e+00 8.748050969e+00 -2.978064589e+00 1.78 7.475703760e-02 -4.825942985e-01 -2.323511561e+00 2.242872253e+00 7.725423545e+00 -3.172271981e+00 1.80 -9.477821362e-02 -7.653070413e-01 -2.489846161e+00 2.029161228e+00 6.791453859e+00 -3.355847063e+00 1.82 -2.507119663e-01 -1.026141801e+00 -2.637986121e+00 1.829600616e+00 5.940001899e+00 -3.528771197e+00 1.84 -3.943299262e-01 -1.266531483e+00 -2.769488991e+00 1.643327737e+00 5.165077415e+00 -3.691099157e+00 1.86 -5.267400961e-01 -1.487832325e+00 -2.885782525e+00 1.469528406e+00 4.460896470e+00 -3.842949221e+00 1.88 -6.488966099e-01 -1.691325149e+00 -2.988175571e+00 1.307434306e+00 3.821923236e+00 -3.984493896e+00 1.90 -7.616215339e-01 -1.878217043e+00 -3.077868002e+00 1.156320630e+00 3.242899437e+00 -4.115951344e+00 1.92 -8.656229785e-01 -2.049643418e+00 -3.155959830e+00 1.015503926e+00 2.718863438e+00 -4.237577491e+00 1.94 -9.615105543e-01 -2.206670349e+00 -3.223459550e+00 8.843401035e-01 2.245160769e+00 -4.349658822e+00 1.96 -1.049808673e+00 -2.350297119e+00 -3.281291766e+00 7.622226007e-01 1.817447814e+00 -4.452505875e+00 1.98 -1.130969246e+00 -2.481458925e+00 -3.330304183e+00 6.485806461e-01 1.431689889e+00 -4.546447386e+00 2.00 -1.205397424e+00 -2.601029697e+00 -3.371274009e+00 5.428776241e-01 1.084155006e+00 -4.631825067e+00 2.02 -1.273475346e+00 -2.709825131e+00 -3.404913800e+00 4.446095233e-01 7.714043692e-01 -4.708988997e+00 2.04 -1.335565656e+00 -2.808605883e+00 -3.431876829e+00 3.533039128e-01 4.902870776e-01 -4.778293569e+00 2.06 -1.392012550e+00 -2.898077977e+00 -3.452761987e+00 2.685218271e-01 2.379738629e-01 -4.840093977e+00 2.08 -1.443142753e+00 -2.978897686e+00 -3.468117559e+00 1.898535494e-01 1.190210698e-02 -4.894743163e+00 2.10 -1.489266455e+00 -3.051667451e+00 -3.478440527e+00 1.169150015e-01 -1.902724326e-01 -4.942589068e+00 2.12 -1.530678171e+00 -3.116947015e+00 -3.484184533e+00 4.934630950e-02 -3.706968478e-01 -4.983972621e+00 2.14 -1.567657728e+00 -3.175262050e+00 -3.485766361e+00 -1.319002562e-02 -5.313389736e-01 -5.019226057e+00 2.16 -1.600471608e+00 -3.227106175e+00 -3.483568879e+00 -7.101185140e-02 -6.740017373e-01 -5.048671458e+00 2.18 -1.629372933e+00 -3.272942815e+00 -3.477943711e+00 -1.244218035e-01 -8.003362949e-01 -5.072619601e+00 2.20 -1.654601883e+00 -3.313206942e+00 -3.469213701e+00 -1.737147306e-01 -9.118541757e-01 -5.091369074e+00 2.22 -1.676386345e+00 -3.348306720e+00 -3.457675175e+00 -2.191897577e-01 -1.009938466e+00 -5.105205634e+00 2.24 -1.694942531e+00 -3.378625042e+00 -3.443600024e+00 -2.611688387e-01 -1.095854104e+00 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