# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-C--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 2022-05-24 r Al Al Al C Al Ti C C C Ti Ti Ti 0.02 2.758510677e+02 9.186940288e+01 5.789396778e+03 1.688912005e+03 1.938203833e+02 3.403005794e+02 0.04 2.629456457e+02 8.700442651e+01 5.412107846e+03 1.546171444e+03 1.841743353e+02 3.253570498e+02 0.06 2.506144379e+02 8.236216678e+01 5.059038676e+03 1.415161074e+03 1.749682268e+02 3.110360034e+02 0.08 2.388325616e+02 7.793299040e+01 4.728650729e+03 1.294928933e+03 1.661829773e+02 2.973122992e+02 0.10 2.275761966e+02 7.370767028e+01 4.419502469e+03 1.184599874e+03 1.578003072e+02 2.841617919e+02 0.12 2.168225402e+02 6.967736858e+01 4.130243290e+03 1.083369378e+03 1.498027056e+02 2.715612934e+02 0.14 2.065497640e+02 6.583362053e+01 3.859607802e+03 9.904978737e+02 1.421733979e+02 2.594885350e+02 0.16 1.967369727e+02 6.216831883e+01 3.606410490e+03 9.053055075e+02 1.348963162e+02 2.479221316e+02 0.18 1.873641648e+02 5.867369880e+01 3.369540699e+03 8.271673380e+02 1.279560699e+02 2.368415471e+02 0.20 1.784121941e+02 5.534232405e+01 3.147957934e+03 7.555089140e+02 1.213379179e+02 2.262270612e+02 0.22 1.698627343e+02 5.216707283e+01 2.940687454e+03 6.898022097e+02 1.150277418e+02 2.160597371e+02 0.24 1.616982436e+02 4.914112485e+01 2.746816144e+03 6.295618855e+02 1.090120201e+02 2.063213911e+02 0.26 1.539019316e+02 4.625794875e+01 2.565488639e+03 5.743418501e+02 1.032778039e+02 1.969945632e+02 0.28 1.464577274e+02 4.351129000e+01 2.395903697e+03 5.237320990e+02 9.781269280e+01 1.880624881e+02 0.30 1.393502493e+02 4.089515935e+01 2.237310794e+03 4.773558070e+02 9.260481272e+01 1.795090687e+02 0.32 1.325647753e+02 3.840382177e+01 2.089006937e+03 4.348666543e+02 8.764279374e+01 1.713188494e+02 0.34 1.260872153e+02 3.603178577e+01 1.950333670e+03 3.959463684e+02 8.291574941e+01 1.634769908e+02 0.36 1.199040839e+02 3.377379331e+01 1.820674277e+03 3.603024629e+02 7.841325670e+01 1.559692459e+02 0.38 1.140024752e+02 3.162480993e+01 1.699451146e+03 3.276661585e+02 7.412533676e+01 1.487819365e+02 0.40 1.083700379e+02 2.958001550e+01 1.586123316e+03 2.977904713e+02 7.004243649e+01 1.419019311e+02 0.42 1.029949516e+02 2.763479517e+01 1.480184160e+03 2.704484547e+02 6.615541091e+01 1.353166229e+02 0.44 9.786590469e+01 2.578473082e+01 1.381159225e+03 2.454315832e+02 6.245550615e+01 1.290139098e+02 0.46 9.297207227e+01 2.402559284e+01 1.288604207e+03 2.225482655e+02 5.893434318e+01 1.229821741e+02 0.48 8.830309565e+01 2.235333216e+01 1.202103042e+03 2.016224779e+02 5.558390224e+01 1.172102634e+02 0.50 8.384906250e+01 2.076407276e+01 1.121266131e+03 1.824925076e+02 5.239650784e+01 1.116874726e+02 0.52 7.960048780e+01 1.925410438e+01 1.045728669e+03 1.650097967e+02 4.936481444e+01 1.064035260e+02 0.54 7.554829573e+01 1.781987558e+01 9.751490751e+02 1.490378799e+02 4.648179263e+01 1.013485602e+02 0.56 7.168380215e+01 1.645798705e+01 9.092075319e+02 1.344514072e+02 4.374071596e+01 9.651310826e+01 0.58 6.799869798e+01 1.516518527e+01 8.476046065e+02 1.211352455e+02 4.113514826e+01 9.188808387e+01 0.60 6.448503320e+01 1.393835633e+01 7.900599634e+02 1.089836527e+02 3.865893150e+01 8.746476615e+01 0.62 6.113520153e+01 1.277452013e+01 7.363111569e+02 9.789951833e+01 3.630617412e+01 8.323478541e+01 0.64 5.794192578e+01 1.167082470e+01 6.861124991e+02 8.779366470e+01 3.407123988e+01 7.919010917e+01 0.66 5.489824383e+01 1.062454084e+01 6.392339997e+02 7.858420535e+01 3.194873714e+01 7.532302886e+01 0.68 5.199749513e+01 9.633056960e+00 5.954603721e+02 7.019595449e+01 2.993350857e+01 7.162614700e+01 0.70 4.923330790e+01 8.693874103e+00 5.545901019e+02 6.255988433e+01 2.802062132e+01 6.809236485e+01 0.72 4.659958672e+01 7.804601229e+00 5.164345742e+02 5.561262608e+01 2.620535756e+01 6.471487062e+01 0.74 4.409050080e+01 6.962950656e+00 4.808172560e+02 4.929601121e+01 2.448320540e+01 6.148712808e+01 0.76 4.170047260e+01 6.166733704e+00 4.475729297e+02 4.355664968e+01 2.284985026e+01 5.840286560e+01 0.78 3.942416706e+01 5.413856521e+00 4.165469752e+02 3.834554220e+01 2.130116648e+01 5.545606570e+01 0.80 3.725648117e+01 4.702316081e+00 3.875946968e+02 3.361772380e+01 1.983320937e+01 5.264095494e+01 0.82 3.519253409e+01 4.030196348e+00 3.605806931e+02 2.933193614e+01 1.844220756e+01 4.995199423e+01 0.84 3.322765762e+01 3.395664606e+00 3.353782665e+02 2.545032626e+01 1.712455562e+01 4.738386951e+01 0.86 3.135738709e+01 2.796967928e+00 3.118688691e+02 2.193816968e+01 1.587680706e+01 4.493148280e+01 0.88 2.957745263e+01 2.232429812e+00 2.899415851e+02 1.876361585e+01 1.469566760e+01 4.258994362e+01 0.90 2.788377085e+01 1.700446938e+00 2.694926441e+02 1.589745416e+01 1.357798864e+01 4.035456071e+01 0.92 2.627243682e+01 1.199486075e+00 2.504249670e+02 1.331289886e+01 1.252076112e+01 3.822083412e+01 0.94 2.473971641e+01 7.280811071e-01 2.326477388e+02 1.098539139e+01 1.152110954e+01 3.618444753e+01 0.96 2.328203897e+01 2.848301900e-01 2.160760098e+02 8.892418634e+00 1.057628632e+01 3.424126101e+01 0.98 2.189599031e+01 -1.316069762e-01 2.006303210e+02 7.013345962e+00 9.683666262e+00 3.238730391e+01 1.00 2.057830596e+01 -5.225117602e-01 1.862363540e+02 5.329263690e+00 8.840741378e+00 3.061876813e+01 1.02 1.932586475e+01 -8.891091031e-01 1.728246024e+02 3.822846029e+00 8.045115853e+00 2.893200163e+01 1.04 1.813568266e+01 -1.232569918e+00 1.603300644e+02 2.478221435e+00 7.294501242e+00 2.732350216e+01 1.06 1.700490687e+01 -1.554013387e+00 1.486919547e+02 1.280853463e+00 6.586711865e+00 2.578991132e+01 1.08 1.593081017e+01 -1.854509168e+00 1.378534346e+02 2.174312763e-01 5.919660391e+00 2.432800875e+01 1.10 1.491078551e+01 -2.135079498e+00 1.277613595e+02 -7.242309621e-01 5.291353610e+00 2.293470662e+01 1.12 1.394234082e+01 -2.396701222e+00 1.183660422e+02 -1.555286545e+00 4.699888378e+00 2.160704433e+01 1.14 1.302309409e+01 -2.640307727e+00 1.096210308e+02 -2.285941165e+00 4.143447736e+00 2.034218339e+01 1.16 1.215076857e+01 -2.866790799e+00 1.014829019e+02 -2.925530969e+00 3.620297186e+00 1.913740251e+01 1.18 1.132318826e+01 -3.077002400e+00 9.391106514e+01 -3.482594267e+00 3.128781126e+00 1.799009292e+01 1.20 1.053827355e+01 -3.271756373e+00 8.686758221e+01 -3.964937410e+00 2.667319436e+00 1.689775381e+01 1.22 9.794037036e+00 -3.451830076e+00 8.031699558e+01 -4.379695316e+00 2.234404200e+00 1.585798804e+01 1.24 9.088579562e+00 -3.617965942e+00 7.422616921e+01 -4.733387067e+00 1.828596578e+00 1.486849790e+01 1.26 8.420086376e+00 -3.770872980e+00 6.856413894e+01 -5.031966979e+00 1.448523794e+00 1.392708115e+01 1.28 7.786823486e+00 -3.911228210e+00 6.330197255e+01 -5.280871507e+00 1.092876267e+00 1.303162716e+01 1.30 7.187134156e+00 -4.039678035e+00 5.841263871e+01 -5.485062332e+00 7.604048462e-01 1.218011320e+01 1.32 6.619435557e+00 -4.156839564e+00 5.387088426e+01 -5.649065926e+00 4.499181789e-01 1.137060092e+01 1.34 6.082215561e+00 -4.263301867e+00 4.965311933e+01 -5.777009888e+00 1.602801766e-01 1.060123290e+01 1.36 5.574029669e+00 -4.359627188e+00 4.573730977e+01 -5.872656310e+00 -1.095924048e-01 9.870229399e+00 1.38 5.093498071e+00 -4.446352103e+00 4.210287654e+01 -5.939432411e+00 -3.607322847e-01 9.175885221e+00 1.40 4.639302838e+00 -4.523988625e+00 3.873060138e+01 -5.980458670e+00 -5.941238791e-01 8.516566668e+00 1.42 4.210185222e+00 -4.593025271e+00 3.560253863e+01 -5.998574642e+00 -8.107054280e-01 7.890708659e+00 1.44 3.804943086e+00 -4.653928076e+00 3.270193261e+01 -5.996362667e+00 -1.011371032e+00 7.296811937e+00 1.46 3.422428429e+00 -4.707141570e+00 3.001314037e+01 -5.976169625e+00 -1.196972603e+00 6.733440398e+00 1.48 3.061545030e+00 -4.753089708e+00 2.752155933e+01 -5.940126908e+00 -1.368321731e+00 6.199218524e+00 1.50 2.721246187e+00 -4.792176769e+00 2.521355955e+01 -5.890168740e+00 -1.526191473e+00 5.692828912e+00 1.52 2.400532552e+00 -4.824788208e+00 2.307642037e+01 -5.828048998e+00 -1.671318067e+00 5.213009913e+00 1.54 2.098450061e+00 -4.851291477e+00 2.109827114e+01 -5.755356637e+00 -1.804402564e+00 4.758553354e+00 1.56 1.814087951e+00 -4.872036813e+00 1.926803570e+01 -5.673529843e+00 -1.926112404e+00 4.328302358e+00 1.58 1.546576867e+00 -4.887357985e+00 1.757538045e+01 -5.583869019e+00 -2.037082915e+00 3.921149248e+00 1.60 1.295087042e+00 -4.897573018e+00 1.601066579e+01 -5.487548687e+00 -2.137918751e+00 3.536033534e+00 1.62 1.058826565e+00 -4.902984884e+00 1.456490065e+01 -5.385628414e+00 -2.229195265e+00 3.171939982e+00 1.64 8.370397148e-01 -4.903882158e+00 1.322969997e+01 -5.279062817e+00 -2.311459830e+00 2.827896759e+00 1.66 6.290053691e-01 -4.900539651e+00 1.199724489e+01 -5.168710746e+00 -2.385233098e+00 2.502973653e+00 1.68 4.340354842e-01 -4.893219022e+00 1.086024556e+01 -5.055343695e+00 -2.451010203e+00 2.196280366e+00 1.70 2.514736371e-01 -4.882169348e+00 9.811906304e+00 -4.939653511e+00 -2.509261919e+00 1.906964870e+00 1.72 8.069363092e-02 -4.867627688e+00 8.845893050e+00 -4.822259464e+00 -2.560435762e+00 1.634211833e+00 1.74 -7.890183850e-02 -4.849819609e+00 7.956302886e+00 -4.703714711e+00 -2.604957048e+00 1.377241107e+00 1.76 -2.278824592e-01 -4.828959695e+00 7.137635564e+00 -4.584512232e+00 -2.643229901e+00 1.135306281e+00 1.78 -3.667915247e-01 -4.805252038e+00 6.384766858e+00 -4.465090254e+00 -2.675638224e+00 9.076932811e-01 1.80 -4.961471020e-01 -4.778890703e+00 5.692923647e+00 -4.345837224e+00 -2.702546619e+00 6.937190379e-01 1.82 -6.164431504e-01 -4.750060171e+00 5.057660625e+00 -4.227096356e+00 -2.724301279e+00 4.927302027e-01 1.84 -7.281505907e-01 -4.718935770e+00 4.474838513e+00 -4.109169797e+00 -2.741230826e+00 3.041019156e-01 1.86 -8.317183289e-01 -4.685684085e+00 3.940603697e+00 -3.981387252e+00 -2.753647128e+00 1.272366232e-01 1.88 -9.275742356e-01 -4.650463346e+00 3.451369182e+00 -3.781913683e+00 -2.761846067e+00 -3.843705528e-02 1.90 -1.016126082e+00 -4.613423804e+00 3.003796801e+00 -3.510702073e+00 -2.766108283e+00 -1.934654170e-01 1.92 -1.097762437e+00 -4.574708093e+00 2.594780570e+00 -3.181602384e+00 -2.766699882e+00 -3.383707199e-01 1.94 -1.172853523e+00 -4.534451569e+00 2.221431141e+00 -2.810304879e+00 -2.763873112e+00 -4.736521856e-01 1.96 -1.241752038e+00 -4.492782642e+00 1.881061268e+00 -2.413503709e+00 -2.757867007e+00 -5.997869611e-01 1.98 -1.304793938e+00 -4.449823087e+00 1.571172222e+00 -2.008067679e+00 -2.748908012e+00 -7.172310422e-01 2.00 -1.362299188e+00 -4.405688349e+00 1.289441098e+00 -1.610256902e+00 -2.737210569e+00 -8.264201585e-01 2.02 -1.414572482e+00 -4.360487829e+00 1.033708958e+00 -1.235019080e+00 -2.722977685e+00 -9.277706243e-01 2.04 -1.461903923e+00 -4.314325157e+00 8.019697488e-01 -8.953928868e-01 -2.706401472e+00 -1.021680153e+00 2.06 -1.504569689e+00 -4.267298460e+00 5.923599475e-01 -6.020389242e-01 -2.687663662e+00 -1.108528640e+00 2.08 -1.542832651e+00 -4.219500614e+00 4.031488941e-01 -3.629112174e-01 -2.666936102e+00 -1.188678913e+00 2.10 -1.576942980e+00 -4.171019482e+00 2.327297578e-01 -1.830747320e-01 -2.644381224e+00 -1.262477452e+00 2.12 -1.607138721e+00 -4.121938147e+00 7.961110005e-02 -6.466717390e-02 -2.620152498e+00 -1.330255080e+00 2.14 -1.633646337e+00 -4.072335132e+00 -5.759100365e-02 -6.996768189e-03 -2.594394859e+00 -1.392327625e+00 2.16 -1.656681241e+00 -4.022284613e+00 -1.801603209e-01 0.000000000e+00 -2.567245121e+00 -1.448996556e+00 2.18 -1.676448293e+00 -3.971856621e+00 -2.892873318e-01 0.000000000e+00 -2.538832369e+00 -1.500549593e+00 2.20 -1.693142282e+00 -3.921117233e+00 -3.860756422e-01 0.000000000e+00 -2.509278332e+00 -1.547261293e+00 2.22 -1.706948386e+00 -3.870128757e+00 -4.715479705e-01 0.000000000e+00 -2.478697744e+00 -1.589393605e+00 2.24 -1.718042609e+00 -3.818949914e+00 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