# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Si-C # implementation = 2019--Plummer-G--Ti-Si-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 C C C Si C Ti Si Si Si Ti Ti Ti 0.02 1.688912005e+03 4.072780118e+04 1.938203833e+02 1.452874529e+03 3.348258028e+03 3.403005794e+02 0.04 1.546171444e+03 3.716296143e+04 1.841743353e+02 1.372465598e+03 3.148928653e+03 3.253570498e+02 0.06 1.415161074e+03 3.390773966e+04 1.749682268e+02 1.296363224e+03 2.961283481e+03 3.110360034e+02 0.08 1.294928933e+03 3.093535984e+04 1.661829773e+02 1.224341092e+03 2.784642923e+03 2.973122992e+02 0.10 1.184599874e+03 2.822135599e+04 1.578003072e+02 1.156184641e+03 2.618366757e+03 2.841617919e+02 0.12 1.083369378e+03 2.574337318e+04 1.498027056e+02 1.091690466e+03 2.461851858e+03 2.715612934e+02 0.14 9.904978737e+02 2.348098556e+04 1.421733979e+02 1.030665735e+03 2.314530050e+03 2.594885350e+02 0.16 9.053055075e+02 2.141553021e+04 1.348963162e+02 9.729276480e+02 2.175866084e+03 2.479221316e+02 0.18 8.271673380e+02 1.952995520e+04 1.279560699e+02 9.183029170e+02 2.045355735e+03 2.368415471e+02 0.20 7.555089140e+02 1.780868072e+04 1.213379179e+02 8.666272748e+02 1.922524011e+03 2.262270612e+02 0.22 6.898022097e+02 1.623747223e+04 1.150277418e+02 8.177450096e+02 1.806923458e+03 2.160597371e+02 0.24 6.295618855e+02 1.480332449e+04 1.090120201e+02 7.715085228e+02 1.698132570e+03 2.063213911e+02 0.26 5.743418501e+02 1.349435559e+04 1.032778039e+02 7.277779097e+02 1.595754284e+03 1.969945632e+02 0.28 5.237320990e+02 1.229971009e+04 9.781269280e+01 6.864205618e+02 1.499414574e+03 1.880624881e+02 0.30 4.773558070e+02 1.120947055e+04 9.260481272e+01 6.473107892e+02 1.408761110e+03 1.795090687e+02 0.32 4.348666543e+02 1.021457660e+04 8.764279374e+01 6.103294633e+02 1.323462007e+03 1.713188494e+02 0.34 3.959463684e+02 9.306751071e+03 8.291574941e+01 5.753636768e+02 1.243204642e+03 1.634769908e+02 0.36 3.603024629e+02 8.478432410e+03 7.841325670e+01 5.423064219e+02 1.167694537e+03 1.559692459e+02 0.38 3.276661585e+02 7.722712965e+03 7.412533676e+01 5.110562852e+02 1.096654313e+03 1.487819365e+02 0.40 2.977904713e+02 7.033282572e+03 7.004243649e+01 4.815171573e+02 1.029822695e+03 1.419019311e+02 0.42 2.704484547e+02 6.404376999e+03 6.615541091e+01 4.535979585e+02 9.669535841e+02 1.353166229e+02 0.44 2.454315832e+02 5.830730843e+03 6.245550615e+01 4.272123782e+02 9.078151781e+02 1.290139098e+02 0.46 2.225482655e+02 5.307534468e+03 5.893434318e+01 4.022786275e+02 8.521891425e+02 1.229821741e+02 0.48 2.016224779e+02 4.830394676e+03 5.558390224e+01 3.787192046e+02 7.998698315e+02 1.172102634e+02 0.50 1.824925076e+02 4.395298748e+03 5.239650784e+01 3.564606727e+02 7.506635532e+02 1.116874726e+02 0.52 1.650097967e+02 3.998581592e+03 4.936481444e+01 3.354334489e+02 7.043878775e+02 1.064035260e+02 0.54 1.490378799e+02 3.636895730e+03 4.648179263e+01 3.155716042e+02 6.608709834e+02 1.013485602e+02 0.56 1.344514072e+02 3.307183856e+03 4.374071596e+01 2.968126738e+02 6.199510446e+02 9.651310826e+01 0.58 1.211352455e+02 3.006653777e+03 4.113514826e+01 2.790974768e+02 5.814756507e+02 9.188808387e+01 0.60 1.089836527e+02 2.732755500e+03 3.865893150e+01 2.623699462e+02 5.453012611e+02 8.746476615e+01 0.62 9.789951833e+01 2.483160304e+03 3.630617412e+01 2.465769661e+02 5.112926914e+02 8.323478541e+01 0.64 8.779366470e+01 2.255741615e+03 3.407123988e+01 2.316682193e+02 4.793226292e+02 7.919010917e+01 0.66 7.858420535e+01 2.048557528e+03 3.194873714e+01 2.175960406e+02 4.492711771e+02 7.532302886e+01 0.68 7.019595449e+01 1.859834839e+03 2.993350857e+01 2.043152796e+02 4.210254237e+02 7.162614700e+01 0.70 6.255988433e+01 1.687954453e+03 2.802062132e+01 1.917831692e+02 3.944790380e+02 6.809236485e+01 0.72 5.561262608e+01 1.531438051e+03 2.620535756e+01 1.799592017e+02 3.695318877e+02 6.471487062e+01 0.74 4.929601121e+01 1.388935910e+03 2.448320540e+01 1.688050111e+02 3.460896802e+02 6.148712808e+01 0.76 4.355664968e+01 1.259215772e+03 2.284985026e+01 1.582842610e+02 3.240636231e+02 5.840286560e+01 0.78 3.834554220e+01 1.141152672e+03 2.130116648e+01 1.483625393e+02 3.033701060e+02 5.545606570e+01 0.80 3.361772380e+01 1.033719649e+03 1.983320937e+01 1.390072573e+02 2.839303988e+02 5.264095494e+01 0.82 2.933193614e+01 9.359792544e+02 1.844220756e+01 1.301875547e+02 2.656703691e+02 4.995199423e+01 0.84 2.545032626e+01 8.470757968e+02 1.712455562e+01 1.218742093e+02 2.485202152e+02 4.738386951e+01 0.86 2.193816968e+01 7.662282541e+02 1.587680706e+01 1.140395514e+02 2.324142145e+02 4.493148280e+01 0.88 1.876361585e+01 6.927237999e+02 1.469566760e+01 1.066573824e+02 2.172904867e+02 4.258994362e+01 0.90 1.589745416e+01 6.259118882e+02 1.357798864e+01 9.970289791e+01 2.030907704e+02 4.035456071e+01 0.92 1.331289886e+01 5.651988498e+02 1.252076112e+01 9.315261509e+01 1.897602134e+02 3.822083412e+01 0.94 1.098539139e+01 5.100429549e+02 1.152110954e+01 8.698430294e+01 1.772471741e+02 3.618444753e+01 0.96 8.892418634e+00 4.599499037e+02 1.057628632e+01 8.117691698e+01 1.655030350e+02 3.424126101e+01 0.98 7.013345962e+00 4.144687060e+02 9.683666262e+00 7.571053691e+01 1.544820270e+02 3.238730391e+01 1.00 5.329263690e+00 3.731879174e+02 8.840741378e+00 7.056630771e+01 1.441410637e+02 3.061876813e+01 1.02 3.822846029e+00 3.357322016e+02 8.045115853e+00 6.572638363e+01 1.344395854e+02 2.893200163e+01 1.04 2.478221435e+00 3.017591894e+02 7.294501242e+00 6.117387521e+01 1.253394121e+02 2.732350216e+01 1.06 1.280853463e+00 2.709566100e+02 6.586711865e+00 5.689279900e+01 1.168046051e+02 2.578991132e+01 1.08 2.174312763e-01 2.430396705e+02 5.919660391e+00 5.286802990e+01 1.088013364e+02 2.432800875e+01 1.10 -7.242309621e-01 2.177486626e+02 5.291353610e+00 4.908525600e+01 1.012977657e+02 2.293470662e+01 1.12 -1.555286545e+00 1.948467762e+02 4.699888378e+00 4.553093572e+01 9.426392517e+01 2.160704433e+01 1.14 -2.285941165e+00 1.741181027e+02 4.143447736e+00 4.219225721e+01 8.767160977e+01 2.034218339e+01 1.16 -2.925530969e+00 1.553658113e+02 3.620297186e+00 3.905709989e+01 8.149427487e+01 1.913740251e+01 1.18 -3.482594267e+00 1.384104835e+02 3.128781126e+00 3.611399795e+01 7.570693938e+01 1.799009292e+01 1.20 -3.964937410e+00 1.230885918e+02 2.667319436e+00 3.335210576e+01 7.028609458e+01 1.689775381e+01 1.22 -4.379695316e+00 1.092511108e+02 2.234404200e+00 3.076116508e+01 6.520961827e+01 1.585798804e+01 1.24 -4.733387067e+00 9.676224830e+01 1.828596578e+00 2.833147401e+01 6.045669382e+01 1.486849790e+01 1.26 -5.031966979e+00 8.549828718e+01 1.448523794e+00 2.605385752e+01 5.600773405e+01 1.392708115e+01 1.28 -5.280871507e+00 7.534652741e+01 1.092876267e+00 2.391963957e+01 5.184430940e+01 1.303162716e+01 1.30 -5.485062332e+00 6.620432016e+01 7.604048462e-01 2.192061658e+01 4.794908030e+01 1.218011320e+01 1.32 -5.649065926e+00 5.797818591e+01 4.499181789e-01 2.004903245e+01 4.430573356e+01 1.137060092e+01 1.34 -5.777009888e+00 5.058300923e+01 1.602801766e-01 1.829755471e+01 4.089892229e+01 1.060123290e+01 1.36 -5.872656310e+00 4.394130355e+01 -1.095924048e-01 1.665925205e+01 3.771420946e+01 9.870229399e+00 1.38 -5.939432411e+00 3.798254009e+01 -3.607322847e-01 1.512757295e+01 3.473801467e+01 9.175885221e+00 1.40 -5.980458670e+00 3.264253506e+01 -5.941238791e-01 1.369632548e+01 3.195756398e+01 8.516566668e+00 1.42 -5.998574642e+00 2.786289039e+01 -8.107054280e-01 1.235965810e+01 2.936084273e+01 7.890708659e+00 1.44 -5.996362667e+00 2.359048319e+01 -1.011371032e+00 1.111204153e+01 2.693655107e+01 7.296811937e+00 1.46 -5.976169625e+00 1.977699972e+01 -1.196972603e+00 9.948251506e+00 2.467406206e+01 6.733440398e+00 1.48 -5.940126908e+00 1.637851007e+01 -1.368321731e+00 8.863352510e+00 2.256338221e+01 6.199218524e+00 1.50 -5.890168740e+00 1.335507997e+01 -1.526191473e+00 7.852682286e+00 2.059511435e+01 5.692828912e+00 1.52 -5.828048998e+00 1.067041659e+01 -1.671318067e+00 6.911837218e+00 1.876042261e+01 5.213009913e+00 1.54 -5.755356637e+00 8.291545202e+00 -1.804402564e+00 6.036658455e+00 1.705099948e+01 4.758553354e+00 1.56 -5.673529843e+00 6.188514277e+00 -1.926112404e+00 5.223218768e+00 1.545903477e+01 4.328302358e+00 1.58 -5.583869019e+00 4.334126311e+00 -2.037082915e+00 4.467810106e+00 1.397718638e+01 3.921149248e+00 1.60 -5.487548687e+00 2.703692299e+00 -2.137918751e+00 3.766931798e+00 1.259855275e+01 3.536033534e+00 1.62 -5.385628414e+00 1.274807730e+00 -2.229195265e+00 3.117279383e+00 1.131664695e+01 3.171939982e+00 1.64 -5.279062817e+00 2.714825413e-02 -2.311459830e+00 2.515734026e+00 1.012537229e+01 2.827896759e+00 1.66 -5.168710746e+00 -1.057716692e+00 -2.385233098e+00 1.959352493e+00 9.018999285e+00 2.502973653e+00 1.68 -5.055343695e+00 -1.996493870e+00 -2.451010203e+00 1.445357657e+00 7.992144021e+00 2.196280366e+00 1.70 -4.939653511e+00 -2.804321259e+00 -2.509261919e+00 9.711295050e-01 7.039747783e+00 1.906964870e+00 1.72 -4.822259464e+00 -3.494909405e+00 -2.560435762e+00 5.341966183e-01 6.157057842e+00 1.634211833e+00 1.74 -4.703714711e+00 -4.080670311e+00 -2.604957048e+00 1.322281076e-01 5.339609380e+00 1.377241107e+00 1.76 -4.584512232e+00 -4.572834933e+00 -2.643229901e+00 -2.369740279e-01 4.583208473e+00 1.135306281e+00 1.78 -4.465090254e+00 -4.981560299e+00 -2.675638224e+00 -5.754821341e-01 3.883916058e+00 9.076932811e-01 1.80 -4.345837224e+00 -5.316027131e+00 -2.702546619e+00 -8.852497535e-01 3.238032845e+00 6.937190379e-01 1.82 -4.227096356e+00 -5.584528827e+00 -2.724301279e+00 -1.168118112e+00 2.642085112e+00 4.927302027e-01 1.84 -4.109169797e+00 -5.794552538e+00 -2.741230826e+00 -1.425822260e+00 2.092811321e+00 3.041019156e-01 1.86 -3.981387252e+00 -5.952853045e+00 -2.753647128e+00 -1.659996890e+00 1.587149528e+00 1.272366232e-01 1.88 -3.781913683e+00 -6.065520056e+00 -2.761846067e+00 -1.872181841e+00 1.122225522e+00 -3.843705528e-02 1.90 -3.510702073e+00 -6.138039507e+00 -2.766108283e+00 -2.063827309e+00 6.953416671e-01 -1.934654170e-01 1.92 -3.181602384e+00 -6.175349394e+00 -2.766699882e+00 -2.236298787e+00 3.039663860e-01 -3.383707199e-01 1.94 -2.810304879e+00 -6.181890608e+00 -2.763873112e+00 -2.390881730e+00 -5.427572792e-02 -4.736521856e-01 1.96 -2.413503709e+00 -6.161653220e+00 -2.757867007e+00 -2.528785978e+00 -3.816132260e-01 -5.997869611e-01 1.98 -2.008067679e+00 -6.118218612e+00 -2.748908012e+00 -2.651149944e+00 -6.801365706e-01 -7.172310422e-01 2.00 -1.610256902e+00 -6.054797820e+00 -2.737210569e+00 -2.759044568e+00 -9.518063874e-01 -8.264201585e-01 2.02 -1.235019080e+00 -5.974266426e+00 -2.722977685e+00 -2.853477072e+00 -1.198461233e+00 -9.277706243e-01 2.04 -8.953928868e-01 -5.879196302e+00 -2.706401472e+00 -2.935394503e+00 -1.421824906e+00 -1.021680153e+00 2.06 -6.020389242e-01 -5.771884473e+00 -2.687663662e+00 -3.005687092e+00 -1.623513328e+00 -1.108528640e+00 2.08 -3.629112174e-01 -5.654379380e+00 -2.666936102e+00 -3.065191426e+00 -1.805041022e+00 -1.188678913e+00 2.10 -1.830747320e-01 -5.528504741e+00 -2.644381224e+00 -3.114693457e+00 -1.967827204e+00 -1.262477452e+00 2.12 -6.466717390e-02 -5.395881247e+00 -2.620152498e+00 -3.154931343e+00 -2.113201522e+00 -1.330255080e+00 2.14 -6.996768189e-03 -5.257946278e+00 -2.594394859e+00 -3.186598139e+00 -2.242409455e+00 -1.392327625e+00 2.16 0.000000000e+00 -5.115971806e+00 -2.567245121e+00 -3.210344336e+00 -2.356617391e+00 -1.448996556e+00 2.18 0.000000000e+00 -4.971080661e+00 -2.538832369e+00 -3.226780274e+00 -2.456917405e+00 -1.500549593e+00 2.20 0.000000000e+00 -4.824261295e+00 -2.509278332e+00 -3.236478414e+00 -2.544331762e+00 -1.547261293e+00 2.22 0.000000000e+00 -4.676381183e+00 -2.478697744e+00 -3.239975491e+00 -2.619817147e+00 -1.589393605e+00 2.24 0.000000000e+00 -4.528198981e+00 -2.447198686e+00 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