# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--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 2023-06-29 r Cu Cu Ni Ni Fe Ni Cu Ni Fe Fe Cu Fe 0.02 4.939977023e+05 4.612225818e+05 4.289589361e+05 4.773280524e+05 3.996642733e+05 4.439380104e+05 0.04 2.066590155e+05 1.931767760e+05 1.798834970e+05 1.998032117e+05 1.680257686e+05 1.860546260e+05 0.06 1.174331359e+05 1.098794484e+05 1.024211077e+05 1.135924693e+05 9.586501368e+04 1.058832131e+05 0.08 7.609327087e+04 7.126018236e+04 6.648194275e+04 7.363602582e+04 6.233449096e+04 6.869984906e+04 0.10 5.311600094e+04 4.978203805e+04 4.648189112e+04 5.142096706e+04 4.364961416e+04 4.801372861e+04 0.12 3.890902822e+04 3.649446451e+04 3.410157555e+04 3.768140744e+04 3.206903228e+04 3.521244053e+04 0.14 2.948535264e+04 2.767575020e+04 2.588032872e+04 2.856526579e+04 2.436964125e+04 2.671411136e+04 0.16 2.291593105e+04 2.152461639e+04 2.014264013e+04 2.220847011e+04 1.898975869e+04 2.078481852e+04 0.18 1.816410923e+04 1.707281665e+04 1.598762667e+04 1.760914804e+04 1.508917487e+04 1.649237638e+04 0.20 1.462788067e+04 1.375794013e+04 1.289189142e+04 1.418542658e+04 1.217949115e+04 1.329525875e+04 0.22 1.193615457e+04 1.123323028e+04 1.053266431e+04 1.157858805e+04 9.959378015e+03 1.085954980e+04 0.24 9.849137487e+03 9.274568559e+03 8.701283110e+03 9.556808565e+03 8.233938734e+03 8.969405510e+03 0.26 8.205802594e+03 7.731371994e+03 7.257622805e+03 7.964347067e+03 6.872220591e+03 7.479896265e+03 0.28 6.893445043e+03 6.497354126e+03 6.104607627e+03 6.691279217e+03 5.783444808e+03 6.290632504e+03 0.30 5.831932976e+03 5.496351432e+03 5.173226030e+03 5.658831819e+03 4.903029631e+03 5.330259020e+03 0.32 4.964030548e+03 4.674366045e+03 4.413341943e+03 4.811162501e+03 4.184019072e+03 4.546947049e+03 0.34 4.247801429e+03 3.992342725e+03 3.787854619e+03 4.107889046e+03 3.591634791e+03 3.902351354e+03 0.36 3.651826990e+03 3.421473620e+03 3.268870824e+03 3.519232835e+03 3.099704807e+03 3.367649617e+03 0.38 3.152139804e+03 2.940123121e+03 2.835128529e+03 3.022837884e+03 2.688259367e+03 2.920876862e+03 0.40 2.730196318e+03 2.531769129e+03 2.470222557e+03 2.601641055e+03 2.341874690e+03 2.545089737e+03 0.42 2.371494890e+03 2.183597581e+03 2.161357795e+03 2.242417810e+03 2.048508704e+03 2.227076724e+03 0.44 2.064604796e+03 1.885525846e+03 1.898457577e+03 1.934771477e+03 1.798668036e+03 1.956435872e+03 0.46 1.800463947e+03 1.629513173e+03 1.673516093e+03 1.670419341e+03 1.584802620e+03 1.724905041e+03 0.48 1.571857319e+03 1.409066576e+03 1.480121536e+03 1.442680849e+03 1.400859629e+03 1.525868802e+03 0.50 1.373020634e+03 1.218881923e+03 1.313100622e+03 1.246105643e+03 1.241950686e+03 1.353990915e+03 0.52 1.199333576e+03 1.054579914e+03 1.168250657e+03 1.076199254e+03 1.104100842e+03 1.204937371e+03 0.54 1.047079008e+03 9.125095592e+02 1.042135558e+03 9.292197932e+02 9.840573131e+02 1.075165597e+03 0.56 9.132522223e+02 7.896002411e+02 9.319291588e+02 8.020244017e+02 8.791424193e+02 9.617625434e+02 0.58 7.954090681e+02 6.832491799e+02 8.352938146e+02 6.919519798e+02 7.871395605e+02 8.623192983e+02 0.60 6.915449126e+02 5.912349408e+02 7.502856493e+02 5.967331944e+02 7.062041323e+02 7.748332233e+02 0.62 5.999983404e+02 5.116502957e+02 6.752800591e+02 5.144205772e+02 6.347934280e+02 6.976310401e+02 0.64 5.193749084e+02 4.428495923e+02 6.089127589e+02 4.433337078e+02 5.716111158e+02 6.293079758e+02 0.66 4.484872943e+02 3.834070864e+02 5.500328393e+02 3.820158191e+02 5.155629883e+02 5.686793159e+02 0.68 3.863087804e+02 3.320836204e+02 4.976651696e+02 3.291991225e+02 4.657214923e+02 5.147416109e+02 0.70 3.319375583e+02 2.877996999e+02 4.509801202e+02 2.837768384e+02 4.212971385e+02 4.666414418e+02 0.72 2.845697545e+02 2.496135038e+02 4.092690541e+02 2.447804190e+02 3.816153395e+02 4.236501396e+02 0.74 2.434794110e+02 2.167027258e+02 3.719243896e+02 2.113608195e+02 3.460975508e+02 3.851432222e+02 0.76 2.080039362e+02 1.883494047e+02 3.384233053e+02 1.827729472e+02 3.142458444e+02 3.505835902e+02 0.78 1.775337821e+02 1.639271052e+02 3.083143635e+02 1.583626212e+02 2.856302319e+02 3.195077302e+02 0.80 1.515053155e+02 1.428899551e+02 2.812064802e+02 1.375555289e+02 2.598782031e+02 2.915143401e+02 0.82 1.293960321e+02 1.247631643e+02 2.567597945e+02 1.198477835e+02 2.366660559e+02 2.662549100e+02 0.84 1.107214248e+02 1.091347329e+02 2.346780790e+02 1.047977736e+02 2.157116819e+02 2.434258926e+02 0.86 9.503296082e+01 9.564812850e+01 2.147024075e+02 9.201906674e+01 1.967685401e+02 2.227621681e+02 0.88 8.191673961e+01 8.399575849e+01 1.966058521e+02 8.117417698e+01 1.796206027e+02 2.040315694e+02 0.90 7.099251596e+01 7.391311084e+01 1.801890256e+02 7.196905397e+01 1.640781024e+02 1.870302783e+02 0.92 6.191285709e+01 6.517346244e+01 1.652763230e+02 6.414817503e+01 1.499739387e+02 1.715789389e+02 0.94 5.436228064e+01 5.758308304e+01 1.517127392e+02 5.749015203e+01 1.371606326e+02 1.575193643e+02 0.96 4.805628103e+01 5.097688116e+01 1.393611673e+02 5.180378124e+01 1.255077353e+02 1.447117350e+02 0.98 4.274019954e+01 4.521445358e+01 1.281000966e+02 4.692447934e+01 1.148996173e+02 1.330322042e+02 1.00 3.818793206e+01 4.017651324e+01 1.178216440e+02 4.271106144e+01 1.052315850e+02 1.223708424e+02 1.02 3.422008958e+01 3.576168124e+01 1.084298821e+02 3.904282473e+01 9.631656738e+01 1.126297520e+02 1.04 3.074589786e+01 3.188363327e+01 9.983939750e+01 3.581690914e+01 8.800744353e+01 1.037212816e+02 1.06 2.770056691e+01 2.846860183e+01 9.197394091e+01 3.294591142e+01 8.027725248e+01 9.556705970e+01 1.08 2.502801165e+01 2.545323717e+01 8.476531917e+01 3.035573321e+01 7.309860856e+01 8.809694812e+01 1.10 2.267941815e+01 2.278283632e+01 7.815245000e+01 2.798364689e+01 6.644376815e+01 8.124805257e+01 1.12 2.061196703e+01 2.040754842e+01 7.208062798e+01 2.577656514e+01 6.028490887e+01 7.496386281e+01 1.14 1.878769648e+01 1.827198252e+01 6.650123453e+01 2.369228393e+01 5.459437295e+01 6.919350592e+01 1.16 1.717248953e+01 1.634438625e+01 6.137077286e+01 2.171620106e+01 4.934487631e+01 6.389110009e+01 1.18 1.573517193e+01 1.460668312e+01 5.665013549e+01 1.984535242e+01 4.450968577e+01 5.901519770e+01 1.20 1.444670822e+01 1.304223374e+01 5.230352647e+01 1.807684374e+01 4.006276642e+01 5.452830690e+01 1.22 1.327966934e+01 1.163565688e+01 4.829808414e+01 1.640778037e+01 3.597890169e+01 5.039648074e+01 1.24 1.220961810e+01 1.037273792e+01 4.460491951e+01 1.483526705e+01 3.223378852e+01 4.658896269e+01 1.26 1.121656382e+01 9.240334991e+00 4.119091911e+01 1.335640780e+01 2.880411002e+01 4.307771173e+01 1.28 1.028463870e+01 8.226303468e+00 3.793760985e+01 1.196830583e+01 2.566758818e+01 3.983511953e+01 1.30 9.401645060e+00 7.319421824e+00 3.480114717e+01 1.066806331e+01 2.280301868e+01 3.683859351e+01 1.32 8.558651383e+00 6.509323570e+00 3.179729849e+01 9.452781446e+00 2.019029035e+01 3.407173746e+01 1.34 7.749631901e+00 5.786438992e+00 2.891516812e+01 8.319560508e+00 1.781039107e+01 3.152051814e+01 1.36 6.971144910e+00 5.141936952e+00 2.615704349e+01 7.265499813e+00 1.564540228e+01 2.917104969e+01 1.38 6.222045599e+00 4.567675517e+00 2.357291822e+01 6.287697854e+00 1.367848375e+01 2.700863400e+01 1.40 5.503229623e+00 4.056154935e+00 2.120190276e+01 5.383252642e+00 1.189385044e+01 2.501760714e+01 1.42 4.817404063e+00 3.600473458e+00 1.896305080e+01 4.549261787e+00 1.027674272e+01 2.318165889e+01 1.44 4.168882770e+00 3.194289994e+00 1.683192465e+01 3.782822947e+00 8.813391534e+00 2.148438437e+01 1.46 3.563403533e+00 2.831785603e+00 1.482340207e+01 3.081034062e+00 7.490979487e+00 1.990989979e+01 1.48 3.007964592e+00 2.507631375e+00 1.295242841e+01 2.440993785e+00 6.297599089e+00 1.844341117e+01 1.50 2.510678495e+00 2.216956692e+00 1.123405860e+01 1.859801746e+00 5.222208970e+00 1.707166903e+01 1.52 2.077569220e+00 1.955320372e+00 9.677128476e+00 1.334559137e+00 4.254588905e+00 1.578327485e+01 1.54 1.703239481e+00 1.718684864e+00 8.274152338e+00 8.623691658e-01 3.385294316e+00 1.456883323e+01 1.56 1.379981763e+00 1.503390348e+00 7.015484639e+00 4.401776175e-01 2.605610831e+00 1.342106132e+01 1.58 1.100756721e+00 1.306132266e+00 5.891463823e+00 6.496508539e-02 1.907509398e+00 1.233460324e+01 1.60 8.591092187e-01 1.123940004e+00 4.892416139e+00 -2.661809417e-01 1.283602299e+00 1.130559397e+01 1.62 6.490931245e-01 9.541559351e-01 4.008659093e+00 -5.561717937e-01 7.271004463e-01 1.033136688e+01 1.64 4.652039260e-01 7.944180093e-01 3.230504422e+00 -8.079188056e-01 2.317721356e-01 9.410125576e+00 1.66 3.023182901e-01 6.426404561e-01 2.548260823e+00 -1.024333431e+00 -2.080964830e-01 8.540583285e+00 1.68 1.556399066e-01 4.969984754e-01 1.952235915e+00 -1.208328140e+00 -5.977391301e-01 7.721583975e+00 1.70 2.065082811e-02 3.559125826e-01 1.432738175e+00 -1.362816963e+00 -9.419452050e-01 6.951712986e+00 1.72 -1.069321047e-01 2.180333354e-01 9.800783232e-01 -1.490716415e+00 -1.245093632e+00 6.228896915e+00 1.74 -2.311964953e-01 8.222808668e-02 5.845704991e-01 -1.594946535e+00 -1.511184699e+00 5.549982435e+00 1.76 -3.559735468e-01 -5.243225429e-02 2.365330347e-01 -1.678432078e+00 -1.743869916e+00 4.910351053e+00 1.78 -4.827576964e-01 -1.866855619e-01 -7.371078809e-02 -1.744103778e+00 -1.946479914e+00 4.305283716e+00 1.80 -6.107350250e-01 -3.210899264e-01 -3.558322188e-01 -1.794899758e+00 -2.122050401e+00 3.731005253e+00 1.82 -7.389144760e-01 -4.560356969e-01 -6.178970205e-01 -1.833766878e+00 -2.273346283e+00 3.183813365e+00 1.84 -8.661763995e-01 -5.917558100e-01 -8.615652045e-01 -1.863662246e+00 -2.402883956e+00 2.660027779e+00 1.86 -9.912228644e-01 -7.283326800e-01 -1.086890982e+00 -1.887554560e+00 -2.512951881e+00 2.155984483e+00 1.88 -1.112589965e+00 -8.660127979e-01 -1.293922977e+00 -1.908425433e+00 -2.605629515e+00 1.668050111e+00 1.90 -1.228664561e+00 -1.003985808e+00 -1.482704382e+00 -1.929270617e+00 -2.682804688e+00 1.195016918e+00 1.92 -1.337699465e+00 -1.138332439e+00 -1.653273096e+00 -1.952220817e+00 -2.746189485e+00 7.403785879e-01 1.94 -1.437827099e+00 -1.264721283e+00 -1.805662066e+00 -1.975902587e+00 -2.797334760e+00 3.081670085e-01 1.96 -1.527137341e+00 -1.378840155e+00 -1.939897039e+00 -1.998126806e+00 -2.837643351e+00 -9.758991028e-02 1.98 -1.605102846e+00 -1.479081661e+00 -2.055948960e+00 -2.017807097e+00 -2.868382058e+00 -4.728694701e-01 2.00 -1.672573645e+00 -1.566516706e+00 -2.153729516e+00 -2.034937792e+00 -2.890692106e+00 -8.136545307e-01 2.02 -1.730384486e+00 -1.642242625e+00 -2.233499117e+00 -2.049556924e+00 -2.909130336e+00 -1.117084612e+00 2.04 -1.779300570e+00 -1.707271751e+00 -2.297222106e+00 -2.061699838e+00 -2.927285037e+00 -1.384389548e+00 2.06 -1.820024938e+00 -1.762537283e+00 -2.346992545e+00 -2.071400100e+00 -2.944754947e+00 -1.617707541e+00 2.08 -1.853205245e+00 -1.808899473e+00 -2.384626141e+00 -2.078688770e+00 -2.961128906e+00 -1.819177269e+00 2.10 -1.879439877e+00 -1.847150813e+00 -2.411928201e+00 -2.083595423e+00 -2.975985365e+00 -1.990935833e+00 2.12 -1.899283468e+00 -1.878021155e+00 -2.430694508e+00 -2.086147762e+00 -2.988891463e+00 -2.135116588e+00 2.14 -1.913251897e+00 -1.902182474e+00 -2.442711790e+00 -2.086372237e+00 -2.999402150e+00 -2.253847028e+00 2.16 -1.921826898e+00 -1.920253188e+00 -2.449758135e+00 -2.084294101e+00 -3.007059345e+00 -2.349246806e+00 2.18 -1.925460145e+00 -1.932802306e+00 -2.453603556e+00 -2.079937690e+00 -3.011391170e+00 -2.423425899e+00 2.20 -1.924577083e+00 -1.940353069e+00 -2.456010364e+00 -2.073326529e+00 -3.011911235e+00 -2.478483036e+00 2.22 -1.919580277e+00 -1.943386486e+00 -2.458333506e+00 -2.064483769e+00 -3.008310241e+00 -2.516504339e+00 2.24 -1.910852576e+00 -1.942344477e+00 -2.460321050e+00 -2.053432262e+00 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