# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti # implementation = 2016--Kim-Y-K--Al-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 2022-05-24 r Al Al Al Ti Ti Ti 0.02 4.975659951e+02 2.111967523e+03 3.013353132e+02 0.04 4.734661677e+02 1.998443896e+03 2.887876150e+02 0.06 4.504710482e+02 1.890858707e+03 2.767315649e+02 0.08 4.285317592e+02 1.788907611e+03 2.651486150e+02 0.10 4.076015248e+02 1.692301601e+03 2.540208993e+02 0.12 3.876355823e+02 1.600766240e+03 2.433312084e+02 0.14 3.685910980e+02 1.514040943e+03 2.330629663e+02 0.16 3.504270862e+02 1.431878287e+03 2.232002073e+02 0.18 3.331043316e+02 1.354043352e+03 2.137275541e+02 0.20 3.165853147e+02 1.280313105e+03 2.046301964e+02 0.22 3.008341406e+02 1.210475803e+03 1.958938706e+02 0.24 2.858164704e+02 1.144330433e+03 1.875048397e+02 0.26 2.714994556e+02 1.081686173e+03 1.794498748e+02 0.28 2.578516748e+02 1.022361887e+03 1.717162360e+02 0.30 2.448430740e+02 9.661856408e+02 1.642916554e+02 0.32 2.324449081e+02 9.129942379e+02 1.571643193e+02 0.34 2.206296856e+02 8.626327869e+02 1.503228523e+02 0.36 2.093711156e+02 8.149542834e+02 1.437563011e+02 0.38 1.986440565e+02 7.698192149e+02 1.374541192e+02 0.40 1.884244672e+02 7.270951855e+02 1.314061523e+02 0.42 1.786893602e+02 6.866565588e+02 1.256026236e+02 0.44 1.694167570e+02 6.483841182e+02 1.200341206e+02 0.46 1.605856445e+02 6.121647440e+02 1.146915816e+02 0.48 1.521759341e+02 5.778911072e+02 1.095662827e+02 0.50 1.441684221e+02 5.454613778e+02 1.046498259e+02 0.52 1.365447517e+02 5.147789479e+02 9.993412695e+01 0.54 1.292873767e+02 4.857521683e+02 9.541140401e+01 0.56 1.223795268e+02 4.582940981e+02 9.107416649e+01 0.58 1.158051743e+02 4.323222674e+02 8.691520451e+01 0.60 1.095490017e+02 4.077584511e+02 8.292757860e+01 0.62 1.035963717e+02 3.845284542e+02 7.910460980e+01 0.64 9.793329765e+01 3.625619079e+02 7.543987013e+01 0.66 9.254641511e+01 3.417920757e+02 7.192717338e+01 0.68 8.742295541e+01 3.221556694e+02 6.856056624e+01 0.70 8.255071964e+01 3.035926739e+02 6.533431979e+01 0.72 7.791805400e+01 2.860461811e+02 6.224292121e+01 0.74 7.351382612e+01 2.694622321e+02 5.928106586e+01 0.76 6.932740243e+01 2.537896668e+02 5.644364963e+01 0.78 6.534862644e+01 2.389799819e+02 5.372576157e+01 0.80 6.156779801e+01 2.249871952e+02 5.112267672e+01 0.82 5.797565340e+01 2.117677172e+02 4.862984934e+01 0.84 5.456334624e+01 1.992802288e+02 4.624290621e+01 0.86 5.132242928e+01 1.874855653e+02 4.395764032e+01 0.88 4.824483692e+01 1.763466067e+02 4.177000472e+01 0.90 4.532286851e+01 1.658281722e+02 3.967610659e+01 0.92 4.254917229e+01 1.558969218e+02 3.767220154e+01 0.94 3.991673010e+01 1.465212612e+02 3.575468810e+01 0.96 3.741884268e+01 1.376712526e+02 3.392010247e+01 0.98 3.504911564e+01 1.293185296e+02 3.216511335e+01 1.00 3.280144599e+01 1.214362161e+02 3.048651707e+01 1.02 3.067000930e+01 1.139988501e+02 2.888123283e+01 1.04 2.864924733e+01 1.069823105e+02 2.734629812e+01 1.06 2.673385629e+01 1.003637480e+02 2.587886433e+01 1.08 2.491877551e+01 9.412151973e+01 2.447619252e+01 1.10 2.319917670e+01 8.823512656e+01 2.313564930e+01 1.12 2.157045353e+01 8.268515426e+01 2.185470292e+01 1.14 2.002821185e+01 7.745321723e+01 2.063091947e+01 1.16 1.856826013e+01 7.252190524e+01 1.946195919e+01 1.18 1.718660052e+01 6.787473285e+01 1.834557300e+01 1.20 1.587942012e+01 6.349609139e+01 1.727959905e+01 1.22 1.464308278e+01 5.937120342e+01 1.626195952e+01 1.24 1.347412112e+01 5.548607946e+01 1.529065738e+01 1.26 1.236922907e+01 5.182747703e+01 1.436377342e+01 1.28 1.132525456e+01 4.838286169e+01 1.347946332e+01 1.30 1.033919269e+01 4.514037007e+01 1.263595479e+01 1.32 9.408179063e+00 4.208877484e+01 1.183154492e+01 1.34 8.529483549e+00 3.921745147e+01 1.106459750e+01 1.36 7.700504203e+00 3.651634666e+01 1.033354054e+01 1.38 6.918761521e+00 3.397594843e+01 9.636863870e+00 1.40 6.181892918e+00 3.158725770e+01 8.973116729e+00 1.42 5.487647453e+00 2.934176137e+01 8.340905583e+00 1.44 4.833880779e+00 2.723140677e+01 7.738891929e+00 1.46 4.218550315e+00 2.524857743e+01 7.165790212e+00 1.48 3.639710614e+00 2.338607005e+01 6.620365819e+00 1.50 3.095508935e+00 2.163707274e+01 6.101433138e+00 1.52 2.584181000e+00 1.999514427e+01 5.607853699e+00 1.54 2.104046940e+00 1.845419446e+01 5.138534378e+00 1.56 1.653507402e+00 1.700846549e+01 4.692425669e+00 1.58 1.231039826e+00 1.565251420e+01 4.268520019e+00 1.60 8.351948863e-01 1.438119520e+01 3.865850230e+00 1.62 4.645930844e-01 1.318964480e+01 3.483487910e+00 1.64 1.179214900e-01 1.207326572e+01 3.120541998e+00 1.66 -2.060693732e-01 1.102771244e+01 2.776157325e+00 1.68 -5.085685041e-01 1.004887718e+01 2.449513245e+00 1.70 -7.907072656e-01 9.132876506e+00 2.139822309e+00 1.72 -1.053562096e+00 8.276038369e+00 1.846328988e+00 1.74 -1.298157095e+00 7.474889767e+00 1.568308450e+00 1.76 -1.525466492e+00 6.726144799e+00 1.305065379e+00 1.78 -1.736416999e+00 6.026693223e+00 1.055932836e+00 1.80 -1.931890048e+00 5.373589502e+00 8.202711703e-01 1.82 -2.112723927e+00 4.764042356e+00 5.974669643e-01 1.84 -2.279715808e+00 4.195404880e+00 3.869320247e-01 1.86 -2.433623687e+00 3.665165259e+00 1.881024075e-01 1.88 -2.575168224e+00 3.170938180e+00 4.374822526e-04 1.90 -2.705034498e+00 2.710456981e+00 -1.765809680e-01 1.92 -2.823873672e+00 2.281566634e+00 -3.434496125e-01 1.94 -2.932304590e+00 1.882217613e+00 -5.006444049e-01 1.96 -3.030915288e+00 1.510460693e+00 -6.486213850e-01 1.98 -3.120264441e+00 1.164442732e+00 -7.878174471e-01 2.00 -3.200882735e+00 8.424034328e-01 -9.186510804e-01 2.02 -3.273274180e+00 5.426730683e-01 -1.041523079e+00 2.04 -3.337917361e+00 2.636711184e-01 -1.156817226e+00 2.06 -3.395266632e+00 3.905727093e-03 -1.264900949e+00 2.08 -3.445753256e+00 -2.380261396e-01 -1.366125951e+00 2.10 -3.489786487e+00 -4.634380024e-01 -1.460828816e+00 2.12 -3.527754616e+00 -6.735528462e-01 -1.549331592e+00 2.14 -3.560025955e+00 -8.695020055e-01 -1.631942346e+00 2.16 -3.586949789e+00 -1.052324215e+00 -1.708955703e+00 2.18 -3.608857280e+00 -1.222965114e+00 -1.780653362e+00 2.20 -3.626062332e+00 -1.382277485e+00 -1.847304584e+00 2.22 -3.638862415e+00 -1.531022503e+00 -1.909166672e+00 2.24 -3.647539358e+00 -1.669872239e+00 -1.966485423e+00 2.26 -3.652360103e+00 -1.799413581e+00 -2.019495565e+00 2.28 -3.653577425e+00 -1.920153673e+00 -2.068421176e+00 2.30 -3.651430623e+00 -2.032526853e+00 -2.113476082e+00 2.32 -3.646146177e+00 -2.136902969e+00 -2.154864245e+00 2.34 -3.637938375e+00 -2.233596810e+00 -2.192780133e+00 2.36 -3.627009920e+00 -2.322878299e+00 -2.227409071e+00 2.38 -3.613552494e+00 -2.404982994e+00 -2.258927584e+00 2.40 -3.597747314e+00 -2.480122419e+00 -2.287503718e+00 2.42 -3.579765648e+00 -2.548493730e+00 -2.313297358e+00 2.44 -3.559769318e+00 -2.610288282e+00 -2.336460526e+00 2.46 -3.537911170e+00 -2.665698743e+00 -2.357137669e+00 2.48 -3.514335532e+00 -2.714924541e+00 -2.375465936e+00 2.50 -3.489178643e+00 -2.758175552e+00 -2.391575447e+00 2.52 -3.462569063e+00 -2.795674085e+00 -2.405589545e+00 2.54 -3.434628069e+00 -2.827655319e+00 -2.417625051e+00 2.56 -3.405470026e+00 -2.854366455e+00 -2.427792497e+00 2.58 -3.375202742e+00 -2.876064878e+00 -2.436196358e+00 2.60 -3.343927806e+00 -2.893015643e+00 -2.442935280e+00 2.62 -3.311740911e+00 -2.905488589e+00 -2.448102292e+00 2.64 -3.278732161e+00 -2.913755353e+00 -2.451785024e+00 2.66 -3.244986358e+00 -2.918086460e+00 -2.454065908e+00 2.68 -3.210583283e+00 -2.918748687e+00 -2.455022383e+00 2.70 -3.175597960e+00 -2.916002761e+00 -2.454727094e+00 2.72 -3.140100899e+00 -2.910101460e+00 -2.453248087e+00 2.74 -3.104158342e+00 -2.901288124e+00 -2.450648999e+00 2.76 -3.067832486e+00 -2.889795560e+00 -2.446989253e+00 2.78 -3.031181694e+00 -2.875845295e+00 -2.442324247e+00 2.80 -2.994260704e+00 -2.859647158e+00 -2.436705541e+00 2.82 -2.957120820e+00 -2.841399102e+00 -2.430181046e+00 2.84 -2.919810094e+00 -2.821287249e+00 -2.422795216e+00 2.86 -2.882373503e+00 -2.799486098e+00 -2.414589234e+00 2.88 -2.844853116e+00 -2.776158852e+00 -2.405601202e+00 2.90 -2.807288246e+00 -2.751457841e+00 -2.395866335e+00 2.92 -2.769715602e+00 -2.725524991e+00 -2.385417152e+00 2.94 -2.732169432e+00 -2.698492347e+00 -2.374283666e+00 2.96 -2.694681657e+00 -2.670482598e+00 -2.362493585e+00 2.98 -2.657281993e+00 -2.641609615e+00 -2.350072497e+00 3.00 -2.619998079e+00 -2.611978979e+00 -2.337044075e+00 3.02 -2.582855589e+00 -2.581688500e+00 -2.323430263e+00 3.04 -2.545878339e+00 -2.550828710e+00 -2.309251475e+00 3.06 -2.509088392e+00 -2.519483340e+00 -2.294526785e+00 3.08 -2.472506156e+00 -2.487729771e+00 -2.279274113e+00 3.10 -2.436150476e+00 -2.455639463e+00 -2.263510415e+00 3.12 -2.400038722e+00 -2.423278354e+00 -2.247251861e+00 3.14 -2.364186873e+00 -2.390707238e+00 -2.230514008e+00 3.16 -2.328609594e+00 -2.357982120e+00 -2.213311970e+00 3.18 -2.293320316e+00 -2.325154547e+00 -2.195660574e+00 3.20 -2.258331301e+00 -2.292271918e+00 -2.177574511e+00 3.22 -2.223653713e+00 -2.259377771e+00 -2.159068470e+00 3.24 -2.189297682e+00 -2.226512053e+00 -2.140157265e+00 3.26 -2.155272363e+00 -2.193711373e+00 -2.120855948e+00 3.28 -2.121585992e+00 -2.161009237e+00 -2.101179902e+00 3.30 -2.088245946e+00 -2.128436261e+00 -2.081144927e+00 3.32 -2.055258788e+00 -2.096020384e+00 -2.060767303e+00 3.34 -2.022630320e+00 -2.063787048e+00 -2.040063841e+00 3.36 -1.990365626e+00 -2.031759383e+00 -2.019051912e+00 3.38 -1.958469120e+00 -1.999958364e+00 -1.997749469e+00 3.40 -1.926944584e+00 -1.968402973e+00 -1.976175043e+00 3.42 -1.895795207e+00 -1.937110333e+00 -1.954347725e+00 3.44 -1.865023624e+00 -1.906095850e+00 -1.932287142e+00 3.46 -1.834631952e+00 -1.875373330e+00 -1.910013406e+00 3.48 -1.804621819e+00 -1.844955099e+00 -1.887547058e+00 3.50 -1.774994401e+00 -1.814852108e+00 -1.864909005e+00 3.52 -1.745750448e+00 -1.785074035e+00 -1.842120435e+00 3.54 -1.716890312e+00 -1.755629378e+00 -1.819202737e+00 3.56 -1.688413975e+00 -1.726525542e+00 -1.796177405e+00 3.58 -1.660321076e+00 -1.697768920e+00 -1.773065947e+00 3.60 -1.632610931e+00 -1.669364969e+00 -1.749889787e+00 3.62 -1.605282558e+00 -1.641318279e+00 -1.726670163e+00 3.64 -1.578334696e+00 -1.613632641e+00 -1.703428034e+00 3.66 -1.551765829e+00 -1.586311106e+00 -1.680183985e+00 3.68 -1.525574200e+00 -1.559356042e+00 -1.656958138e+00 3.70 -1.499757833e+00 -1.532769189e+00 -1.633770066e+00 3.72 -1.474314548e+00 -1.506551707e+00 -1.610638719e+00 3.74 -1.449241977e+00 -1.480704220e+00 -1.587582349e+00 3.76 -1.424537579e+00 -1.455226864e+00 -1.564618454e+00 3.78 -1.400198655e+00 -1.430119321e+00 -1.541763722e+00 3.80 -1.376222359e+00 -1.405380861e+00 -1.519033985e+00 3.82 -1.352605714e+00 -1.381010374e+00 -1.496444190e+00 3.84 -1.329345622e+00 -1.357006404e+00 -1.474008367e+00 3.86 -1.306438873e+00 -1.333367177e+00 -1.451739615e+00 3.88 -1.283882161e+00 -1.310090630e+00 -1.429650091e+00 3.90 -1.261672089e+00 -1.287174437e+00 -1.407751014e+00 3.92 -1.239805179e+00 -1.264616034e+00 -1.386052664e+00 3.94 -1.218277882e+00 -1.242412642e+00 -1.364564403e+00 3.96 -1.197086586e+00 -1.220561285e+00 -1.343294692e+00 3.98 -1.176227624e+00 -1.199058811e+00 -1.322251113e+00 4.00 -1.155697279e+00 -1.177901912e+00 -1.301440403e+00 4.02 -1.135491793e+00 -1.157087139e+00 -1.280868486e+00 4.04 -1.115607374e+00 -1.136610917e+00 -1.260540509e+00 4.06 -1.096040198e+00 -1.116469563e+00 -1.240460883e+00 4.08 -1.076786419e+00 -1.096659294e+00 -1.220633321e+00 4.10 -1.057842172e+00 -1.077176245e+00 -1.201060886e+00 4.12 -1.039203577e+00 -1.058016475e+00 -1.181746029e+00 4.14 -1.020866746e+00 -1.039175984e+00 -1.162690635e+00 4.16 -1.002827784e+00 -1.020650718e+00 -1.143896062e+00 4.18 -9.850827973e-01 -1.002436580e+00 -1.125363189e+00 4.20 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