# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Nb # implementation = 2022--Mendelev-M-I--Ni-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 2022-05-24 r Nb Nb Nb Ni Ni Ni 0.02 4.183503419e+13 4.183503419e+13 4.183503419e+13 0.04 1.683503419e+13 1.683503419e+13 1.683503419e+13 0.06 8.501700860e+12 8.501700860e+12 8.501700860e+12 0.08 4.335034193e+12 4.335034193e+12 4.335034193e+12 0.10 8.903079632e+10 8.903076970e+10 8.903075077e+10 0.12 7.094564845e+04 5.082580129e+04 3.655586638e+04 0.14 5.317556862e+04 3.831337558e+04 2.772673954e+04 0.16 4.089336046e+04 2.962596176e+04 2.156736241e+04 0.18 3.208656822e+04 2.336802304e+04 1.710887334e+04 0.20 2.559034338e+04 1.873042111e+04 1.378847194e+04 0.22 2.068900831e+04 1.521514815e+04 1.125914088e+04 0.24 1.692180549e+04 1.250093697e+04 9.296578186e+03 0.26 1.398080207e+04 1.037257002e+04 7.750183449e+03 0.28 1.165385403e+04 8.681371290e+03 6.515645840e+03 0.30 9.791095592e+03 7.321987753e+03 5.518828560e+03 0.32 8.284403593e+03 6.218156061e+03 4.705887054e+03 0.34 7.054358345e+03 5.313659829e+03 4.036988480e+03 0.36 6.041711377e+03 4.566406869e+03 3.482195290e+03 0.38 5.201656750e+03 3.944447171e+03 3.018694708e+03 0.40 4.499898602e+03 3.423234583e+03 2.628890952e+03 0.42 3.909899339e+03 2.983706482e+03 2.299064914e+03 0.44 3.410921361e+03 2.610913784e+03 2.018415815e+03 0.46 2.986612657e+03 2.293028681e+03 1.778365298e+03 0.48 2.623971651e+03 2.020616256e+03 1.572045114e+03 0.50 2.312580576e+03 1.786093333e+03 1.393915335e+03 0.52 2.044031602e+03 1.583322061e+03 1.239476748e+03 0.54 1.811493037e+03 1.407301670e+03 1.105051935e+03 0.56 1.609378445e+03 1.253932572e+03 9.876170997e+02 0.58 1.433092186e+03 1.119834320e+03 8.846718276e+02 0.60 1.278832181e+03 1.002204057e+03 7.941374596e+02 0.62 1.143435955e+03 8.987056676e+02 7.142772160e+02 0.64 1.024259616e+03 8.073823876e+02 6.436330074e+02 0.66 9.190821353e+02 7.265874753e+02 5.809751327e+02 0.68 8.260291553e+02 6.549288787e+02 5.252619936e+02 0.70 7.435120052e+02 5.912248274e+02 4.756076588e+02 0.72 6.701786072e+02 5.344679981e+02 4.312556215e+02 0.74 6.048737484e+02 4.837964507e+02 3.915574581e+02 0.76 5.466067664e+02 4.384699397e+02 3.559553881e+02 0.78 4.945251354e+02 3.978505147e+02 3.239679561e+02 0.80 4.478927740e+02 3.613865611e+02 2.951782277e+02 0.82 4.060721481e+02 3.285996170e+02 2.692240149e+02 0.84 3.685094415e+02 2.990734384e+02 2.457897506e+02 0.86 3.347222147e+02 2.724448841e+02 2.245997071e+02 0.88 3.042890932e+02 2.483962897e+02 2.054123145e+02 0.90 2.768411174e+02 2.266490638e+02 1.880153841e+02 0.92 2.520544592e+02 2.069582919e+02 1.722220770e+02 0.94 2.296442661e+02 1.891081722e+02 1.578674921e+02 0.96 2.093594404e+02 1.729081416e+02 1.448057658e+02 0.98 1.909781969e+02 1.581895779e+02 1.329076020e+02 1.00 1.743042706e+02 1.448029817e+02 1.220581590e+02 1.02 1.591636682e+02 1.326155627e+02 1.121479327e+02 1.04 1.454018787e+02 1.215091647e+02 1.030765697e+02 1.06 1.328814706e+02 1.113784772e+02 9.476067376e+01 1.08 1.214800164e+02 1.021294898e+02 8.712641354e+01 1.10 1.110882954e+02 9.367815014e+01 8.010832196e+01 1.12 1.016087337e+02 8.590151369e+01 7.364825825e+01 1.14 9.295404651e+01 7.870007264e+01 6.769450922e+01 1.16 8.504605410e+01 7.203374349e+01 6.220100955e+01 1.18 7.781464737e+01 6.586502706e+01 5.712666411e+01 1.20 7.119688183e+01 6.015886316e+01 5.243475777e+01 1.22 6.514661291e+01 5.488248958e+01 4.809244046e+01 1.24 5.961937566e+01 5.000530758e+01 4.407027709e+01 1.26 5.456418936e+01 4.549875379e+01 4.034185332e+01 1.28 4.993557951e+01 4.133617834e+01 3.688342983e+01 1.30 4.569293120e+01 3.749272897e+01 3.367363836e+01 1.32 4.179992452e+01 3.394524107e+01 3.069321418e+01 1.34 3.822404034e+01 3.067213338e+01 2.792476012e+01 1.36 3.493612730e+01 2.765330915e+01 2.535253826e+01 1.38 3.191002188e+01 2.487006261e+01 2.296228555e+01 1.40 2.912221458e+01 2.230499047e+01 2.074105065e+01 1.42 2.655155633e+01 1.994190841e+01 1.867704910e+01 1.44 2.417899984e+01 1.776577213e+01 1.675953492e+01 1.46 2.198737156e+01 1.576260295e+01 1.497868642e+01 1.48 1.996117033e+01 1.391941776e+01 1.332550476e+01 1.50 1.808638932e+01 1.222416289e+01 1.179172379e+01 1.52 1.635035858e+01 1.066565210e+01 1.036972983e+01 1.54 1.474160533e+01 9.233508131e+00 9.052490465e+00 1.56 1.324973021e+01 7.918107864e+00 7.833491239e+00 1.58 1.186529722e+01 6.710530825e+00 6.706679582e+00 1.60 1.057973596e+01 5.602510886e+00 5.666415143e+00 1.62 9.385254526e+00 4.586390984e+00 4.707425934e+00 1.64 8.274761928e+00 3.655080707e+00 3.824769706e+00 1.66 7.241798878e+00 2.802016582e+00 3.013800053e+00 1.68 6.280475946e+00 2.021124933e+00 2.270136788e+00 1.70 5.385418279e+00 1.306787147e+00 1.589640183e+00 1.72 4.551716115e+00 6.538072212e-01 9.683886901e-01 1.74 3.774880442e+00 5.738145749e-02 4.026597968e-01 1.76 3.050803227e+00 -4.869298203e-01 -1.110863011e-01 1.78 2.375721696e+00 -9.832286484e-01 -5.762205133e-01 1.80 1.746186239e+00 -1.435304017e+00 -9.959564368e-01 1.82 1.159031518e+00 -1.846654786e+00 -1.373359971e+00 1.84 6.113504549e-01 -2.220511023e+00 -1.711357219e+00 1.86 1.004707732e-01 -2.559853866e+00 -2.012740906e+00 1.88 -3.760661705e-01 -2.867434004e+00 -2.280175547e+00 1.90 -8.205245091e-01 -3.145788853e+00 -2.516201730e+00 1.92 -1.234991156e+00 -3.397258528e+00 -2.718592668e+00 1.94 -1.621391454e+00 -3.624000676e+00 -2.887320441e+00 1.96 -1.981503351e+00 -3.828004251e+00 -3.027518633e+00 1.98 -2.316970252e+00 -4.011102295e+00 -3.143580877e+00 2.00 -2.629312682e+00 -4.174983802e+00 -3.239249527e+00 2.02 -2.919938876e+00 -4.321204713e+00 -3.317696522e+00 2.04 -3.190154406e+00 -4.451198112e+00 -3.381596736e+00 2.06 -3.441170934e+00 -4.566283673e+00 -3.433194275e+00 2.08 -3.674114183e+00 -4.667676408e+00 -3.474362144e+00 2.10 -3.890031188e+00 -4.756494752e+00 -3.506655717e+00 2.12 -4.089896913e+00 -4.831401652e+00 -3.531360418e+00 2.14 -4.274620274e+00 -4.892186674e+00 -3.549534013e+00 2.16 -4.445049641e+00 -4.941229216e+00 -3.562043901e+00 2.18 -4.601977848e+00 -4.980482708e+00 -3.569599774e+00 2.20 -4.746146776e+00 -5.011538116e+00 -3.572782010e+00 2.22 -4.878251523e+00 -5.035680438e+00 -3.572066152e+00 2.24 -4.998944225e+00 -5.053938706e+00 -3.567843806e+00 2.26 -5.108837528e+00 -5.067129984e+00 -3.560440274e+00 2.28 -5.208507771e+00 -5.075897818e+00 -3.550129261e+00 2.30 -5.298497752e+00 -5.080745607e+00 -3.537144915e+00 2.32 -5.376297764e+00 -5.082065302e+00 -3.521691531e+00 2.34 -5.440420371e+00 -5.080161872e+00 -3.503951157e+00 2.36 -5.492705923e+00 -5.075273910e+00 -3.484089388e+00 2.38 -5.534736676e+00 -5.067590783e+00 -3.462259586e+00 2.40 -5.567868208e+00 -5.057266657e+00 -3.438605768e+00 2.42 -5.593257817e+00 -5.044431767e+00 -3.413264386e+00 2.44 -5.611890206e+00 -5.029201248e+00 -3.386365212e+00 2.46 -5.624600620e+00 -5.011681821e+00 -3.358031527e+00 2.48 -5.632095608e+00 -4.991976648e+00 -3.328379801e+00 2.50 -5.634971565e+00 -4.970188615e+00 -3.297519047e+00 2.52 -5.633731215e+00 -4.946422290e+00 -3.265549996e+00 2.54 -5.628798185e+00 -4.920784815e+00 -3.232564262e+00 2.56 -5.620529812e+00 -4.893385925e+00 -3.198643619e+00 2.58 -5.609228321e+00 -4.864337321e+00 -3.163859529e+00 2.60 -5.595150515e+00 -4.833751553e+00 -3.128273023e+00 2.62 -5.578516103e+00 -4.801740611e+00 -3.091935040e+00 2.64 -5.559514784e+00 -4.768414337e+00 -3.054887319e+00 2.66 -5.538312214e+00 -4.733878822e+00 -3.017163906e+00 2.68 -5.515054959e+00 -4.698234876e+00 -2.978793354e+00 2.70 -5.489874554e+00 -4.661576678e+00 -2.939801650e+00 2.72 -5.462890756e+00 -4.623990677e+00 -2.900215933e+00 2.74 -5.434214097e+00 -4.585554814e+00 -2.860068996e+00 2.76 -5.403947825e+00 -4.546338096e+00 -2.819404618e+00 2.78 -5.372189317e+00 -4.506400543e+00 -2.778283706e+00 2.80 -5.339031051e+00 -4.465793538e+00 -2.736791244e+00 2.82 -5.304561198e+00 -4.424560531e+00 -2.695041482e+00 2.84 -5.268863928e+00 -4.382738109e+00 -2.653157560e+00 2.86 -5.232019462e+00 -4.340357349e+00 -2.611247578e+00 2.88 -5.194103959e+00 -4.297445417e+00 -2.569403876e+00 2.90 -5.155189273e+00 -4.254027309e+00 -2.527704615e+00 2.92 -5.115342633e+00 -4.210127655e+00 -2.486215253e+00 2.94 -5.074626294e+00 -4.165772452e+00 -2.444989917e+00 2.96 -5.033097182e+00 -4.120990590e+00 -2.404072683e+00 2.98 -4.990806589e+00 -4.075815041e+00 -2.363498748e+00 3.00 -4.947799916e+00 -4.030283502e+00 -2.323295532e+00 3.02 -4.904116504e+00 -3.984438345e+00 -2.283483686e+00 3.04 -4.859789572e+00 -3.938325629e+00 -2.244078006e+00 3.06 -4.814846252e+00 -3.891992983e+00 -2.205088287e+00 3.08 -4.769307744e+00 -3.845486093e+00 -2.166520103e+00 3.10 -4.723189588e+00 -3.798843552e+00 -2.128375504e+00 3.12 -4.676502038e+00 -3.752090866e+00 -2.090653655e+00 3.14 -4.629250541e+00 -3.705244673e+00 -2.053351411e+00 3.16 -4.581436286e+00 -3.658321477e+00 -2.016463833e+00 3.18 -4.533056823e+00 -3.611338466e+00 -1.979984648e+00 3.20 -4.484106706e+00 -3.564313411e+00 -1.943906653e+00 3.22 -4.434578138e+00 -3.517264573e+00 -1.908222077e+00 3.24 -4.384461576e+00 -3.470210608e+00 -1.872922890e+00 3.26 -4.333746249e+00 -3.423170474e+00 -1.838001071e+00 3.28 -4.282420558e+00 -3.376163348e+00 -1.803448834e+00 3.30 -4.230472270e+00 -3.329208532e+00 -1.769258819e+00 3.32 -4.177889530e+00 -3.282325377e+00 -1.735424244e+00 3.34 -4.124671589e+00 -3.235533194e+00 -1.701939028e+00 3.36 -4.070837580e+00 -3.188851187e+00 -1.668797890e+00 3.38 -4.016424065e+00 -3.142298371e+00 -1.635996437e+00 3.40 -3.961481782e+00 -3.095893503e+00 -1.603531171e+00 3.42 -3.906072701e+00 -3.049655018e+00 -1.571399486e+00 3.44 -3.850267359e+00 -3.003600961e+00 -1.539599723e+00 3.46 -3.794142471e+00 -2.957748932e+00 -1.508131209e+00 3.48 -3.737778786e+00 -2.912116028e+00 -1.476994047e+00 3.50 -3.681259195e+00 -2.866718788e+00 -1.446189160e+00 3.52 -3.624667058e+00 -2.821573151e+00 -1.415718426e+00 3.54 -3.568084748e+00 -2.776694407e+00 -1.385584192e+00 3.56 -3.511592395e+00 -2.732097160e+00 -1.355789562e+00 3.58 -3.455266814e+00 -2.687795292e+00 -1.326338286e+00 3.60 -3.399180614e+00 -2.643801930e+00 -1.297234249e+00 3.62 -3.343401463e+00 -2.600129421e+00 -1.268482239e+00 3.64 -3.287991512e+00 -2.556789307e+00 -1.240086642e+00 3.66 -3.233006945e+00 -2.513792306e+00 -1.212052836e+00 3.68 -3.178497673e+00 -2.471148298e+00 -1.184385378e+00 3.70 -3.124507137e+00 -2.428866315e+00 -1.157089895e+00 3.72 -3.071072215e+00 -2.386954535e+00 -1.130170694e+00 3.74 -3.018223235e+00 -2.345420276e+00 -1.103633353e+00 3.76 -2.965984068e+00 -2.304269998e+00 -1.077481641e+00 3.78 -2.914372301e+00 -2.263509319e+00 -1.051720510e+00 3.80 -2.863399484e+00 -2.223143004e+00 -1.026353469e+00 3.82 -2.813071426e+00 -2.183175002e+00 -1.001383654e+00 3.84 -2.763388554e+00 -2.143608441e+00 -9.768151964e-01 3.86 -2.714346309e+00 -2.104445667e+00 -9.526488473e-01 3.88 -2.665935584e+00 -2.065688251e+00 -9.288875145e-01 3.90 -2.618143183e+00 -2.027337036e+00 -9.055329427e-01 3.92 -2.570952312e+00 -1.989392145e+00 -8.825836908e-01 3.94 -2.524343075e+00 -1.951853030e+00 -8.600415773e-01 3.96 -2.478292990e+00 -1.914718511e+00 -8.379067187e-01 3.98 -2.432777497e+00 -1.877986802e+00 -8.161745379e-01 4.00 -2.387770476e+00 -1.841655556e+00 -7.948450170e-01 4.02 -2.343244747e+00 -1.805721918e+00 -7.739190372e-01 4.04 -2.299172564e+00 -1.770182567e+00 -7.533882442e-01 4.06 -2.255526088e+00 -1.735033762e+00 -7.332488572e-01 4.08 -2.212277845e+00 -1.700271392e+00 -7.135010423e-01 4.10 -2.169401156e+00 -1.665891027e+00 -6.941443077e-01 4.12 -2.126870537e+00 -1.631887973e+00 -6.751626647e-01 4.14 -2.084662063e+00 -1.598257323e+00 -6.565521533e-01 4.16 -2.042753726e+00 -1.564994017e+00 -6.383139953e-01 4.18 -2.001125705e+00 -1.532092888e+00 -6.204511887e-01 4.20 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