# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--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 2022-10-04 r Nb Nb Al Al Al Nb 0.02 1.031326438e+02 4.975659951e+02 7.938160006e+00 0.04 9.794296317e+01 4.734661677e+02 9.361351415e+00 0.06 9.285518022e+01 4.504710482e+02 1.064800318e+01 0.08 8.789084774e+01 4.285317592e+02 1.179783134e+01 0.10 8.306573349e+01 4.076015248e+02 1.281302568e+01 0.12 7.839097659e+01 3.876355823e+02 1.369756671e+01 0.14 7.387402473e+01 3.685910980e+02 1.445669614e+01 0.16 6.951939501e+01 3.504270862e+02 1.509650782e+01 0.18 6.532929002e+01 3.331043316e+02 1.562363378e+01 0.20 6.130409531e+01 3.165853147e+02 1.604500478e+01 0.22 5.744278168e+01 3.008341406e+02 1.636766930e+01 0.24 5.374322900e+01 2.858164704e+02 1.659865827e+01 0.26 5.020248645e+01 2.714994556e+02 1.674488529e+01 0.28 4.681698171e+01 2.578516748e+02 1.681307463e+01 0.30 4.358268796e+01 2.448430740e+02 1.680971063e+01 0.32 4.049525718e+01 2.324449081e+02 1.674100350e+01 0.34 3.755012624e+01 2.206296856e+02 1.661286789e+01 0.36 3.474260067e+01 2.093711156e+02 1.643091105e+01 0.38 3.206792061e+01 1.986440565e+02 1.620042814e+01 0.40 2.952131260e+01 1.884244672e+02 1.592640317e+01 0.42 2.709802950e+01 1.786893602e+02 1.561351372e+01 0.44 2.479338139e+01 1.694167570e+02 1.526613871e+01 0.46 2.260275894e+01 1.605856445e+02 1.488836807e+01 0.48 2.052165081e+01 1.521759341e+02 1.448401383e+01 0.50 1.854565646e+01 1.441684221e+02 1.405662213e+01 0.52 1.667049505e+01 1.365447517e+02 1.360948562e+01 0.54 1.489201146e+01 1.292873767e+02 1.314565605e+01 0.56 1.320618001e+01 1.223795268e+02 1.266795699e+01 0.58 1.160910621e+01 1.158051742e+02 1.217899618e+01 0.60 1.009702723e+01 1.095490017e+02 1.168117774e+01 0.62 8.666311209e+00 1.035963717e+02 1.117671393e+01 0.64 7.313455712e+00 9.793329764e+01 1.066763651e+01 0.66 6.035085559e+00 9.254641511e+01 1.015580765e+01 0.68 4.827950224e+00 8.742295541e+01 9.642930395e+00 0.70 3.688920812e+00 8.255071965e+01 9.130558536e+00 0.72 2.614986888e+00 7.791805401e+01 8.620106149e+00 0.74 1.603253096e+00 7.351382612e+01 8.112856541e+00 0.76 6.509356673e-01 6.932740242e+01 7.609970760e+00 0.78 -2.446410478e-01 6.534862644e+01 7.112495687e+00 0.80 -1.086048133e+00 6.156779801e+01 6.621371637e+00 0.82 -1.875755598e+00 5.797565340e+01 6.137439559e+00 0.84 -2.616135818e+00 5.456334624e+01 5.661447860e+00 0.86 -3.309466956e+00 5.132242927e+01 5.194058784e+00 0.88 -3.957936275e+00 4.824483692e+01 4.735854477e+00 0.90 -4.563643376e+00 4.532286851e+01 4.287342682e+00 0.92 -5.128603388e+00 4.254917229e+01 3.848962076e+00 0.94 -5.654750011e+00 3.991673010e+01 3.421087340e+00 0.96 -6.143938512e+00 3.741884268e+01 3.004033890e+00 0.98 -6.597948620e+00 3.504911564e+01 2.598062326e+00 1.00 -7.018487304e+00 3.280144599e+01 2.203382644e+00 1.02 -7.407191496e+00 3.067000929e+01 1.820158151e+00 1.04 -7.765630706e+00 2.864924733e+01 1.448509160e+00 1.06 -8.095309532e+00 2.673385628e+01 1.088516467e+00 1.08 -8.397670126e+00 2.491877551e+01 7.402245802e-01 1.10 -8.674094535e+00 2.319917670e+01 4.036447785e-01 1.12 -8.925906970e+00 2.157045353e+01 7.875796093e-02 1.14 -9.154376023e+00 2.002821184e+01 -2.344826935e-01 1.16 -9.360716764e+00 1.856826013e+01 -5.361492168e-01 1.18 -9.546092788e+00 1.718660052e+01 -8.263365209e-01 1.20 -9.711618197e+00 1.587942013e+01 -1.105160221e+00 1.22 -9.858359481e+00 1.464308278e+01 -1.372754589e+00 1.24 -9.987337361e+00 1.347412112e+01 -1.629270656e+00 1.26 -1.009952856e+01 1.236922907e+01 -1.874874443e+00 1.28 -1.019586748e+01 1.132525456e+01 -2.109745300e+00 1.30 -1.027724788e+01 1.033919268e+01 -2.334074375e+00 1.32 -1.034452442e+01 9.408179063e+00 -2.548063181e+00 1.34 -1.039851421e+01 8.529483548e+00 -2.751922261e+00 1.36 -1.043999828e+01 7.700504203e+00 -2.945869961e+00 1.38 -1.046972295e+01 6.918761522e+00 -3.130131277e+00 1.40 -1.048840126e+01 6.181892917e+00 -3.304936793e+00 1.42 -1.049671424e+01 5.487647452e+00 -3.470521703e+00 1.44 -1.049531216e+01 4.833880779e+00 -3.627124895e+00 1.46 -1.048481579e+01 4.218550315e+00 -3.774988114e+00 1.48 -1.046581755e+01 3.639710615e+00 -3.914355187e+00 1.50 -1.043888262e+01 3.095508934e+00 -4.045471302e+00 1.52 -1.040455005e+01 2.584181000e+00 -4.168582362e+00 1.54 -1.036333379e+01 2.104046941e+00 -4.283934368e+00 1.56 -1.031572372e+01 1.653507402e+00 -4.391772872e+00 1.58 -1.026218656e+01 1.231039825e+00 -4.492342466e+00 1.60 -1.020316685e+01 8.351948862e-01 -4.585886315e+00 1.62 -1.013908784e+01 4.645930838e-01 -4.672645732e+00 1.64 -1.007035230e+01 1.179214904e-01 -4.752859791e+00 1.66 -9.997343407e+00 -2.060693729e-01 -4.826764973e+00 1.68 -9.920425478e+00 -5.085685047e-01 -4.894594840e+00 1.70 -9.839944770e+00 -7.907072657e-01 -4.956579747e+00 1.72 -9.756230185e+00 -1.053562096e+00 -5.012946573e+00 1.74 -9.669593977e+00 -1.298157095e+00 -5.063918477e+00 1.76 -9.580332418e+00 -1.525466492e+00 -5.109714688e+00 1.78 -9.488726433e+00 -1.736416999e+00 -5.150550294e+00 1.80 -9.395042220e+00 -1.931890048e+00 -5.186636072e+00 1.82 -9.299531828e+00 -2.112723926e+00 -5.218178319e+00 1.84 -9.202433719e+00 -2.279715808e+00 -5.245378699e+00 1.86 -9.103973298e+00 -2.433623687e+00 -5.268434114e+00 1.88 -9.004363420e+00 -2.575168225e+00 -5.287536567e+00 1.90 -8.903804876e+00 -2.705034498e+00 -5.302873048e+00 1.92 -8.802486847e+00 -2.823873672e+00 -5.314625415e+00 1.94 -8.700587337e+00 -2.932304590e+00 -5.322970284e+00 1.96 -8.598273588e+00 -3.030915288e+00 -5.328078919e+00 1.98 -8.495702465e+00 -3.120264441e+00 -5.330117114e+00 2.00 -8.393020818e+00 -3.200882735e+00 -5.329245076e+00 2.02 -8.290365827e+00 -3.273274180e+00 -5.325617299e+00 2.04 -8.187865323e+00 -3.337917361e+00 -5.319382422e+00 2.06 -8.085638081e+00 -3.395266632e+00 -5.310683086e+00 2.08 -7.983794102e+00 -3.445753256e+00 -5.299655763e+00 2.10 -7.882434863e+00 -3.489786487e+00 -5.286430585e+00 2.12 -7.781653554e+00 -3.527754616e+00 -5.271131148e+00 2.14 -7.681535293e+00 -3.560025955e+00 -5.253874306e+00 2.16 -7.582157316e+00 -3.586949789e+00 -5.234769956e+00 2.18 -7.483589156e+00 -3.608857281e+00 -5.213920813e+00 2.20 -7.385892794e+00 -3.626062332e+00 -5.191422186e+00 2.22 -7.289122804e+00 -3.638862415e+00 -5.167361752e+00 2.24 -7.193326468e+00 -3.647539358e+00 -5.141819357e+00 2.26 -7.098543890e+00 -3.652360103e+00 -5.114866827e+00 2.28 -7.004808082e+00 -3.653577425e+00 -5.086567829e+00 2.30 -6.912145058e+00 -3.651430623e+00 -5.056977782e+00 2.32 -6.820573896e+00 -3.646146177e+00 -5.026143840e+00 2.34 -6.730106816e+00 -3.637938375e+00 -4.994104968e+00 2.36 -6.640749245e+00 -3.627009920e+00 -4.960892138e+00 2.38 -6.552499885e+00 -3.613552494e+00 -4.926528662e+00 2.40 -6.465350795e+00 -3.597747314e+00 -4.891030684e+00 2.42 -6.379287477e+00 -3.579765648e+00 -4.854407867e+00 2.44 -6.294288993e+00 -3.559769318e+00 -4.816664274e+00 2.46 -6.210328099e+00 -3.537911170e+00 -4.777799458e+00 2.48 -6.127371419e+00 -3.514335532e+00 -4.737809769e+00 2.50 -6.045379665e+00 -3.489178643e+00 -4.696689841e+00 2.52 -5.964307904e+00 -3.462569063e+00 -4.654434242e+00 2.54 -5.884105895e+00 -3.434628069e+00 -4.611039221e+00 2.56 -5.804718488e+00 -3.405470026e+00 -4.566504487e+00 2.58 -5.726086113e+00 -3.375202742e+00 -4.520834935e+00 2.60 -5.648145350e+00 -3.343927806e+00 -4.474042213e+00 2.62 -5.570829599e+00 -3.311740911e+00 -4.426146045e+00 2.64 -5.494069842e+00 -3.278732161e+00 -4.377175212e+00 2.66 -5.417795515e+00 -3.244986358e+00 -4.327168130e+00 2.68 -5.341935464e+00 -3.210583283e+00 -4.276172964e+00 2.70 -5.266418999e+00 -3.175597959e+00 -4.224247299e+00 2.72 -5.191177024e+00 -3.140100899e+00 -4.171457352e+00 2.74 -5.116143222e+00 -3.104158342e+00 -4.117876816e+00 2.76 -5.041255277e+00 -3.067832486e+00 -4.063585411e+00 2.78 -4.966456103e+00 -3.031181694e+00 -4.008667232e+00 2.80 -4.891695037e+00 -2.994260704e+00 -3.953209037e+00 2.82 -4.816928973e+00 -2.957120820e+00 -3.897298545e+00 2.84 -4.742123373e+00 -2.919810094e+00 -3.841022876e+00 2.86 -4.667253142e+00 -2.882373503e+00 -3.784467185e+00 2.88 -4.592303300e+00 -2.844853116e+00 -3.727713550e+00 2.90 -4.517269433e+00 -2.807288246e+00 -3.670840133e+00 2.92 -4.442157887e+00 -2.769715602e+00 -3.613920622e+00 2.94 -4.366985697e+00 -2.732169432e+00 -3.557023924e+00 2.96 -4.291780221e+00 -2.694681656e+00 -3.500214070e+00 2.98 -4.216578517e+00 -2.657281993e+00 -3.443550299e+00 3.00 -4.141426446e+00 -2.619998079e+00 -3.387087254e+00 3.02 -4.066377563e+00 -2.582855589e+00 -3.330875259e+00 3.04 -3.991491810e+00 -2.545878339e+00 -3.274960626e+00 3.06 -3.916834091e+00 -2.509088392e+00 -3.219385965e+00 3.08 -3.842472749e+00 -2.472506156e+00 -3.164190476e+00 3.10 -3.768478041e+00 -2.436150476e+00 -3.109410206e+00 3.12 -3.694920639e+00 -2.400038722e+00 -3.055078276e+00 3.14 -3.621870227e+00 -2.364186873e+00 -3.001225070e+00 3.16 -3.549394233e+00 -2.328609594e+00 -2.947878392e+00 3.18 -3.477556742e+00 -2.293320316e+00 -2.895063605e+00 3.20 -3.406417597e+00 -2.258331301e+00 -2.842803750e+00 3.22 -3.336031725e+00 -2.223653713e+00 -2.791119655e+00 3.24 -3.266448677e+00 -2.189297682e+00 -2.740030040e+00 3.26 -3.197712376e+00 -2.155272363e+00 -2.689551610e+00 3.28 -3.129861058e+00 -2.121585992e+00 -2.639699159e+00 3.30 -3.062927379e+00 -2.088245946e+00 -2.590485662e+00 3.32 -2.996938661e+00 -2.055258788e+00 -2.541922373e+00 3.34 -2.931917246e+00 -2.022630320e+00 -2.494018917e+00 3.36 -2.867880914e+00 -1.990365626e+00 -2.446783385e+00 3.38 -2.804843353e+00 -1.958469120e+00 -2.400222426e+00 3.40 -2.742814630e+00 -1.926944584e+00 -2.354341334e+00 3.42 -2.681801668e+00 -1.895795207e+00 -2.309144139e+00 3.44 -2.621808679e+00 -1.865023624e+00 -2.264633691e+00 3.46 -2.562837567e+00 -1.834631952e+00 -2.220811738e+00 3.48 -2.504888280e+00 -1.804621819e+00 -2.177679008e+00 3.50 -2.447959110e+00 -1.774994401e+00 -2.135235283e+00 3.52 -2.392046952e+00 -1.745750448e+00 -2.093479472e+00 3.54 -2.337147508e+00 -1.716890312e+00 -2.052409677e+00 3.56 -2.283255456e+00 -1.688413975e+00 -2.012023262e+00 3.58 -2.230364590e+00 -1.660321076e+00 -1.972316908e+00 3.60 -2.178467927e+00 -1.632610931e+00 -1.933286678e+00 3.62 -2.127557795e+00 -1.605282558e+00 -1.894928069e+00 3.64 -2.077625910e+00 -1.578334696e+00 -1.857236061e+00 3.66 -2.028663434e+00 -1.551765829e+00 -1.820205171e+00 3.68 -1.980661031e+00 -1.525574200e+00 -1.783829493e+00 3.70 -1.933608913e+00 -1.499757833e+00 -1.748102744e+00 3.72 -1.887496881e+00 -1.474314548e+00 -1.713018302e+00 3.74 -1.842314368e+00 -1.449241977e+00 -1.678569243e+00 3.76 -1.798050473e+00 -1.424537579e+00 -1.644748376e+00 3.78 -1.754693995e+00 -1.400198655e+00 -1.611548275e+00 3.80 -1.712233466e+00 -1.376222359e+00 -1.578961309e+00 3.82 -1.670657179e+00 -1.352605714e+00 -1.546979668e+00 3.84 -1.629953219e+00 -1.329345622e+00 -1.515595391e+00 3.86 -1.590109489e+00 -1.306438873e+00 -1.484800387e+00 3.88 -1.551113735e+00 -1.283882161e+00 -1.454586459e+00 3.90 -1.512953567e+00 -1.261672089e+00 -1.424945322e+00 3.92 -1.475616486e+00 -1.239805179e+00 -1.395868623e+00 3.94 -1.439089903e+00 -1.218277882e+00 -1.367347959e+00 3.96 -1.403361158e+00 -1.197086586e+00 -1.339374890e+00 3.98 -1.368417538e+00 -1.176227624e+00 -1.311940955e+00 4.00 -1.334246298e+00 -1.155697279e+00 -1.285037686e+00 4.02 -1.300834672e+00 -1.135491793e+00 -1.258656616e+00 4.04 -1.268169893e+00 -1.115607374e+00 -1.232789297e+00 4.06 -1.236239203e+00 -1.096040198e+00 -1.207427303e+00 4.08 -1.205029870e+00 -1.076786419e+00 -1.182562243e+00 4.10 -1.174529198e+00 -1.057842172e+00 -1.158185768e+00 4.12 -1.144724541e+00 -1.039203577e+00 -1.134289581e+00 4.14 -1.115603310e+00 -1.020866746e+00 -1.110865439e+00 4.16 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