# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--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 9.186949943e+01 5.122202819e+02 1.688912005e+03 1.938203833e+02 3.403005794e+02 0.04 2.629456457e+02 8.700451605e+01 4.865637516e+02 1.546171444e+03 1.841743353e+02 3.253570498e+02 0.06 2.506144379e+02 8.236224971e+01 4.621554522e+02 1.415161074e+03 1.749682268e+02 3.110360034e+02 0.08 2.388325616e+02 7.793306712e+01 4.389354773e+02 1.294928933e+03 1.661829773e+02 2.973122992e+02 0.10 2.275761966e+02 7.370774115e+01 4.168467768e+02 1.184599874e+03 1.578003072e+02 2.841617919e+02 0.12 2.168225402e+02 6.967743395e+01 3.958350211e+02 1.083369378e+03 1.498027056e+02 2.715612934e+02 0.14 2.065497640e+02 6.583368071e+01 3.758484717e+02 9.904978737e+02 1.421733979e+02 2.594885350e+02 0.16 1.967369727e+02 6.216837415e+01 3.568378583e+02 9.053055075e+02 1.348963162e+02 2.479221316e+02 0.18 1.873641648e+02 5.867374954e+01 3.387562610e+02 8.271673380e+02 1.279560699e+02 2.368415471e+02 0.20 1.784121941e+02 5.534237051e+01 3.215589990e+02 7.555089140e+02 1.213379179e+02 2.262270612e+02 0.22 1.698627343e+02 5.216711525e+01 3.052035241e+02 6.898022097e+02 1.150277418e+02 2.160597371e+02 0.24 1.616982436e+02 4.914116349e+01 2.896493189e+02 6.295618855e+02 1.090120201e+02 2.063213911e+02 0.26 1.539019316e+02 4.625798385e+01 2.748578009e+02 5.743418501e+02 1.032778039e+02 1.969945632e+02 0.28 1.464577274e+02 4.351132177e+01 2.607922297e+02 5.237320990e+02 9.781269280e+01 1.880624881e+02 0.30 1.393502493e+02 4.089518801e+01 2.474176201e+02 4.773558070e+02 9.260481272e+01 1.795090687e+02 0.32 1.325647753e+02 3.840384750e+01 2.347006582e+02 4.348666543e+02 8.764279374e+01 1.713188494e+02 0.34 1.260872153e+02 3.603180878e+01 2.226096218e+02 3.959463684e+02 8.291574941e+01 1.634769908e+02 0.36 1.199040839e+02 3.377381377e+01 2.111143053e+02 3.603024629e+02 7.841325670e+01 1.559692459e+02 0.38 1.140024752e+02 3.162482801e+01 2.001859466e+02 3.276661585e+02 7.412533676e+01 1.487819365e+02 0.40 1.083700379e+02 2.958003135e+01 1.897971592e+02 2.977904713e+02 7.004243649e+01 1.419019311e+02 0.42 1.029949516e+02 2.763480894e+01 1.799218664e+02 2.704484547e+02 6.615541091e+01 1.353166229e+02 0.44 9.786590469e+01 2.578474266e+01 1.705352391e+02 2.454315832e+02 6.245550615e+01 1.290139098e+02 0.46 9.297207227e+01 2.402560287e+01 1.616136360e+02 2.225482655e+02 5.893434318e+01 1.229821741e+02 0.48 8.830309565e+01 2.235334051e+01 1.531345477e+02 2.016224779e+02 5.558390224e+01 1.172102634e+02 0.50 8.384906250e+01 2.076407955e+01 1.450765423e+02 1.824925076e+02 5.239650784e+01 1.116874726e+02 0.52 7.960048780e+01 1.925410972e+01 1.374192142e+02 1.650097967e+02 4.936481444e+01 1.064035260e+02 0.54 7.554829573e+01 1.781987957e+01 1.301431353e+02 1.490378799e+02 4.648179263e+01 1.013485602e+02 0.56 7.168380215e+01 1.645798980e+01 1.232298086e+02 1.344514072e+02 4.374071596e+01 9.651310826e+01 0.58 6.799869798e+01 1.516518686e+01 1.166616233e+02 1.211352455e+02 4.113514826e+01 9.188808387e+01 0.60 6.448503320e+01 1.393835686e+01 1.104218133e+02 1.089836527e+02 3.865893150e+01 8.746476615e+01 0.62 6.113520153e+01 1.277451967e+01 1.044944163e+02 9.789951833e+01 3.630617412e+01 8.323478541e+01 0.64 5.794192578e+01 1.167082333e+01 9.886423582e+01 8.779366470e+01 3.407123988e+01 7.919010917e+01 0.66 5.489824383e+01 1.062453864e+01 9.351680474e+01 7.858420535e+01 3.194873714e+01 7.532302886e+01 0.68 5.199749513e+01 9.633053994e+00 8.843835034e+01 7.019595449e+01 2.993350857e+01 7.162614700e+01 0.70 4.923330790e+01 8.693870435e+00 8.361576127e+01 6.255988433e+01 2.802062132e+01 6.809236485e+01 0.72 4.659958672e+01 7.804596919e+00 7.903655605e+01 5.561262608e+01 2.620535756e+01 6.471487062e+01 0.74 4.409050080e+01 6.962945760e+00 7.468885295e+01 4.929601121e+01 2.448320540e+01 6.148712808e+01 0.76 4.170047260e+01 6.166728275e+00 7.056134144e+01 4.355664968e+01 2.284985026e+01 5.840286560e+01 0.78 3.942416706e+01 5.413850609e+00 6.664325488e+01 3.834554220e+01 2.130116648e+01 5.545606570e+01 0.80 3.725648117e+01 4.702309732e+00 6.292434463e+01 3.361772380e+01 1.983320937e+01 5.264095494e+01 0.82 3.519253409e+01 4.030189607e+00 5.939485525e+01 2.933193614e+01 1.844220756e+01 4.995199423e+01 0.84 3.322765762e+01 3.395657512e+00 5.604550101e+01 2.545032626e+01 1.712455562e+01 4.738386951e+01 0.86 3.135738709e+01 2.796960521e+00 5.286744344e+01 2.193816968e+01 1.587680706e+01 4.493148280e+01 0.88 2.957745263e+01 2.232422126e+00 4.985226994e+01 1.876361585e+01 1.469566760e+01 4.258994362e+01 0.90 2.788377085e+01 1.700439007e+00 4.699197349e+01 1.589745416e+01 1.357798864e+01 4.035456071e+01 0.92 2.627243682e+01 1.199477930e+00 4.427893325e+01 1.331289886e+01 1.252076112e+01 3.822083412e+01 0.94 2.473971641e+01 7.280727766e-01 4.170589606e+01 1.098539139e+01 1.152110954e+01 3.618444753e+01 0.96 2.328203897e+01 2.848217013e-01 3.926595894e+01 8.892418634e+00 1.057628632e+01 3.424126101e+01 0.98 2.189599031e+01 -1.316155980e-01 3.695255228e+01 7.013345962e+00 9.683666262e+00 3.238730391e+01 1.00 2.057830596e+01 -5.225204917e-01 3.475942394e+01 5.329263690e+00 8.840741378e+00 3.061876813e+01 1.02 1.932586475e+01 -8.891179227e-01 3.268062405e+01 3.822846029e+00 8.045115853e+00 2.893200163e+01 1.04 1.813568266e+01 -1.232578805e+00 3.071049053e+01 2.478221435e+00 7.294501242e+00 2.732350216e+01 1.06 1.700490687e+01 -1.554022324e+00 2.884363534e+01 1.280853463e+00 6.586711865e+00 2.578991132e+01 1.08 1.593081017e+01 -1.854518136e+00 2.707493135e+01 2.174312763e-01 5.919660391e+00 2.432800875e+01 1.10 1.491078551e+01 -2.135088482e+00 2.539949985e+01 -7.242309621e-01 5.291353610e+00 2.293470662e+01 1.12 1.394234082e+01 -2.396710208e+00 2.381269865e+01 -1.555286545e+00 4.699888378e+00 2.160704433e+01 1.14 1.302309409e+01 -2.640316700e+00 2.231011075e+01 -2.285941165e+00 4.143447736e+00 2.034218339e+01 1.16 1.215076857e+01 -2.866799747e+00 2.088753353e+01 -2.925530969e+00 3.620297186e+00 1.913740251e+01 1.18 1.132318826e+01 -3.077011312e+00 1.954096850e+01 -3.482594267e+00 3.128781126e+00 1.799009292e+01 1.20 1.053827355e+01 -3.271765238e+00 1.826661151e+01 -3.964937410e+00 2.667319436e+00 1.689775381e+01 1.22 9.794037036e+00 -3.451838884e+00 1.706084339e+01 -4.379695316e+00 2.234404200e+00 1.585798804e+01 1.24 9.088579562e+00 -3.617974685e+00 1.592022112e+01 -4.733387067e+00 1.828596578e+00 1.486849790e+01 1.26 8.420086376e+00 -3.770881650e+00 1.484146935e+01 -5.031966979e+00 1.448523794e+00 1.392708115e+01 1.28 7.786823486e+00 -3.911236798e+00 1.382147235e+01 -5.280871507e+00 1.092876267e+00 1.303162716e+01 1.30 7.187134156e+00 -4.039686537e+00 1.285726636e+01 -5.485062332e+00 7.604048462e-01 1.218011320e+01 1.32 6.619435557e+00 -4.156847972e+00 1.194603225e+01 -5.649065926e+00 4.499181789e-01 1.137060092e+01 1.34 6.082215561e+00 -4.263310176e+00 1.108508864e+01 -5.777009888e+00 1.602801766e-01 1.060123290e+01 1.36 5.574029669e+00 -4.359635394e+00 1.027188517e+01 -5.872656310e+00 -1.095924048e-01 9.870229399e+00 1.38 5.093498071e+00 -4.446360201e+00 9.503996307e+00 -5.939432411e+00 -3.607322847e-01 9.175885221e+00 1.40 4.639302838e+00 -4.523996612e+00 8.779115265e+00 -5.980458670e+00 -5.941238791e-01 8.516566668e+00 1.42 4.210185222e+00 -4.593033144e+00 8.095048318e+00 -5.998574642e+00 -8.107054280e-01 7.890708659e+00 1.44 3.804943086e+00 -4.653935831e+00 7.449709349e+00 -5.996362667e+00 -1.011371032e+00 7.296811937e+00 1.46 3.422428429e+00 -4.707149205e+00 6.841114664e+00 -5.976169625e+00 -1.196972603e+00 6.733440398e+00 1.48 3.061545030e+00 -4.753097221e+00 6.267378058e+00 -5.940126908e+00 -1.368321731e+00 6.199218524e+00 1.50 2.721246187e+00 -4.792184158e+00 5.726706111e+00 -5.890168740e+00 -1.526191473e+00 5.692828912e+00 1.52 2.400532552e+00 -4.824795472e+00 5.217393716e+00 -5.828048998e+00 -1.671318067e+00 5.213009913e+00 1.54 2.098450061e+00 -4.851298615e+00 4.737819808e+00 -5.755356637e+00 -1.804402564e+00 4.758553354e+00 1.56 1.814087951e+00 -4.872043824e+00 4.286443315e+00 -5.673529843e+00 -1.926112404e+00 4.328302358e+00 1.58 1.546576867e+00 -4.887364868e+00 3.861799288e+00 -5.583869019e+00 -2.037082915e+00 3.921149248e+00 1.60 1.295087042e+00 -4.897579774e+00 3.462495220e+00 -5.487548687e+00 -2.137918751e+00 3.536033534e+00 1.62 1.058826565e+00 -4.902991512e+00 3.087207547e+00 -5.385628414e+00 -2.229195265e+00 3.171939982e+00 1.64 8.370397148e-01 -4.903888657e+00 2.734678308e+00 -5.279062817e+00 -2.311459830e+00 2.827896759e+00 1.66 6.290053691e-01 -4.900546023e+00 2.403711971e+00 -5.168710746e+00 -2.385233098e+00 2.502973653e+00 1.68 4.340354842e-01 -4.893225267e+00 2.093172407e+00 -5.055343695e+00 -2.451010203e+00 2.196280366e+00 1.70 2.514736371e-01 -4.882175467e+00 1.801980012e+00 -4.939653511e+00 -2.509261919e+00 1.906964870e+00 1.72 8.069363092e-02 -4.867633681e+00 1.529108965e+00 -4.822259464e+00 -2.560435762e+00 1.634211833e+00 1.74 -7.890183850e-02 -4.849825476e+00 1.273584616e+00 -4.703714711e+00 -2.604957048e+00 1.377241107e+00 1.76 -2.278824592e-01 -4.828965439e+00 1.034481006e+00 -4.584512232e+00 -2.643229901e+00 1.135306281e+00 1.78 -3.667915247e-01 -4.805257660e+00 8.109184965e-01 -4.465090254e+00 -2.675638224e+00 9.076932811e-01 1.80 -4.961471020e-01 -4.778896203e+00 6.020615179e-01 -4.345837224e+00 -2.702546619e+00 6.937190379e-01 1.82 -6.164431504e-01 -4.750065551e+00 4.071164272e-01 -4.227096356e+00 -2.724301279e+00 4.927302027e-01 1.84 -7.281505907e-01 -4.718941031e+00 2.253294651e-01 -4.109169797e+00 -2.741230826e+00 3.041019156e-01 1.86 -8.317183289e-01 -4.685689229e+00 5.598481321e-02 -3.981387252e+00 -2.753647128e+00 1.272366232e-01 1.88 -9.275742356e-01 -4.650468373e+00 -1.015972564e-01 -3.781913683e+00 -2.761846067e+00 -3.843705528e-02 1.90 -1.016126082e+00 -4.613428718e+00 -2.480621419e-01 -3.510702073e+00 -2.766108283e+00 -1.934654170e-01 1.92 -1.097762437e+00 -4.574712894e+00 -3.840225885e-01 -3.181602384e+00 -2.766699882e+00 -3.383707199e-01 1.94 -1.172853523e+00 -4.534456259e+00 -5.100602841e-01 -2.810304879e+00 -2.763873112e+00 -4.736521856e-01 1.96 -1.241752038e+00 -4.492787223e+00 -6.267273786e-01 -2.413503709e+00 -2.757867007e+00 -5.997869611e-01 1.98 -1.304793938e+00 -4.449827561e+00 -7.345479299e-01 -2.008067679e+00 -2.748908012e+00 -7.172310422e-01 2.00 -1.362299188e+00 -4.405692718e+00 -8.340192802e-01 -1.610256902e+00 -2.737210569e+00 -8.264201585e-01 2.02 -1.414572482e+00 -4.360492093e+00 -9.256133663e-01 -1.235019080e+00 -2.722977685e+00 -9.277706243e-01 2.04 -1.461903923e+00 -4.314329319e+00 -1.009777967e+00 -8.953928868e-01 -2.706401472e+00 -1.021680153e+00 2.06 -1.504569689e+00 -4.267302523e+00 -1.086937888e+00 -6.020389242e-01 -2.687663662e+00 -1.108528640e+00 2.08 -1.542832651e+00 -4.219504578e+00 -1.157496096e+00 -3.629112174e-01 -2.666936102e+00 -1.188678913e+00 2.10 -1.576942980e+00 -4.171023350e+00 -1.221834788e+00 -1.830747320e-01 -2.644381224e+00 -1.262477452e+00 2.12 -1.607138721e+00 -4.121941919e+00 -1.280316421e+00 -6.466717390e-02 -2.620152498e+00 -1.330255080e+00 2.14 -1.633646337e+00 -4.072338812e+00 -1.333284679e+00 -6.996768189e-03 -2.594394859e+00 -1.392327625e+00 2.16 -1.656681241e+00 -4.022288202e+00 -1.381065407e+00 0.000000000e+00 -2.567245121e+00 -1.448996556e+00 2.18 -1.676448293e+00 -3.971860121e+00 -1.423967486e+00 0.000000000e+00 -2.538832369e+00 -1.500549593e+00 2.20 -1.693142282e+00 -3.921120645e+00 -1.462283680e+00 0.000000000e+00 -2.509278332e+00 -1.547261293e+00 2.22 -1.706948386e+00 -3.870132084e+00 -1.496291428e+00 0.000000000e+00 -2.478697744e+00 -1.589393605e+00 2.24 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