# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--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 H Al V H H H V V V 0.02 4.975659951e+02 3.296648943e+02 3.107821434e+03 1.587728085e+02 4.550952943e+02 1.510171673e+02 0.04 4.734661677e+02 3.063962231e+02 2.931996662e+03 1.403528597e+02 4.223284820e+02 1.431919595e+02 0.06 4.504710482e+02 2.843877102e+02 2.765848649e+03 1.238255354e+02 3.916343506e+02 1.357122021e+02 0.08 4.285317592e+02 2.636209975e+02 2.608855250e+03 1.090087897e+02 3.629138112e+02 1.285658731e+02 0.10 4.076015248e+02 2.440689840e+02 2.460522230e+03 9.573737277e+01 3.360677370e+02 1.217408531e+02 0.12 3.876355823e+02 2.256977417e+02 2.320381721e+03 8.386132883e+01 3.109978786e+02 1.152250565e+02 0.14 3.685910980e+02 2.084681233e+02 2.187990792e+03 7.324461851e+01 2.876076017e+02 1.090065299e+02 0.16 3.504270862e+02 1.923371237e+02 2.062930106e+03 6.376386642e+01 2.658024915e+02 1.030735260e+02 0.18 3.331043316e+02 1.772590246e+02 1.944802660e+03 5.530722044e+01 2.454908331e+02 9.741455764e+01 0.20 3.165853147e+02 1.631863416e+02 1.833232597e+03 4.777330656e+01 2.265839725e+02 9.201843563e+01 0.22 3.008341406e+02 1.500706167e+02 1.727864082e+03 4.107028109e+01 2.089965937e+02 8.687429549e+01 0.24 2.858164704e+02 1.378630694e+02 1.628360251e+03 3.511496510e+01 1.926469100e+02 8.197161421e+01 0.26 2.714994556e+02 1.265151234e+02 1.534402205e+03 2.983205331e+01 1.774567844e+02 7.730021991e+01 0.28 2.578516748e+02 1.159788393e+02 1.445688064e+03 2.515339742e+01 1.633517988e+02 7.285029603e+01 0.30 2.448430740e+02 1.062072545e+02 1.361932075e+03 2.101735021e+01 1.502612700e+02 6.861238124e+01 0.32 2.324449081e+02 9.715465064e+01 1.282863757e+03 1.736816824e+01 1.381182269e+02 6.457736621e+01 0.34 2.206296856e+02 8.877676205e+01 1.208227102e+03 1.415547017e+01 1.268593588e+02 6.073648807e+01 0.36 2.093711156e+02 8.103092743e+01 1.137779809e+03 1.133374078e+01 1.164249344e+02 5.708132306e+01 0.38 1.986440565e+02 7.387620057e+01 1.071292567e+03 8.861880941e+00 1.067587015e+02 5.360377810e+01 0.40 1.884244672e+02 6.727342535e+01 1.008548363e+03 6.702798512e+00 9.780777400e+01 5.029608143e+01 0.42 1.786893602e+02 6.118527785e+01 9.493418391e+02 4.823034250e+00 8.952250243e+01 4.715077277e+01 0.44 1.694167570e+02 5.557628681e+01 8.934786759e+02 3.192423260e+00 8.185634099e+01 4.416069316e+01 0.46 1.605856445e+02 5.041283291e+01 8.407750074e+02 1.783786478e+00 7.476570752e+01 4.131897467e+01 0.48 1.521759341e+02 4.566313092e+01 7.910568710e+02 5.726492798e-01 6.820983964e+01 3.861903011e+01 0.50 1.441684221e+02 4.129720087e+01 7.441596815e+02 -4.630128582e-01 6.215065241e+01 3.605454279e+01 0.52 1.365447517e+02 3.728682749e+01 6.999277356e+02 -1.343006597e+00 5.655259502e+01 3.361945653e+01 0.54 1.292873767e+02 3.360551168e+01 6.582137410e+02 -2.085131742e+00 5.138250970e+01 3.130796578e+01 0.56 1.223795268e+02 3.022841689e+01 6.188783697e+02 -2.705372123e+00 4.660949497e+01 2.911450607e+01 0.58 1.158051742e+02 2.713230926e+01 5.817898358e+02 -3.218069944e+00 4.220477127e+01 2.703374468e+01 0.60 1.095490017e+02 2.429549510e+01 5.468234943e+02 -3.636083580e+00 3.814155202e+01 2.506057161e+01 0.62 1.035963717e+02 2.169775590e+01 5.138614612e+02 -3.970930620e+00 3.439491988e+01 2.319009087e+01 0.64 9.793329764e+01 1.932028072e+01 4.827922541e+02 -4.232918342e+00 3.094170737e+01 2.141761202e+01 0.66 9.254641511e+01 1.714559834e+01 4.535104507e+02 -4.431261435e+00 2.776038402e+01 1.973864204e+01 0.68 8.742295541e+01 1.515750850e+01 4.259163651e+02 -4.574188976e+00 2.483094867e+01 1.814887751e+01 0.70 8.255071965e+01 1.334101269e+01 3.999157427e+02 -4.669041708e+00 2.213482717e+01 1.664419699e+01 0.72 7.791805401e+01 1.168224591e+01 3.754194690e+02 -4.722359688e+00 1.965477629e+01 1.522065381e+01 0.74 7.351382612e+01 1.016840860e+01 3.523432951e+02 -4.739962061e+00 1.737479263e+01 1.387446902e+01 0.76 6.932740242e+01 8.787699629e+00 3.306075773e+02 -4.727019306e+00 1.528002702e+01 1.260202469e+01 0.78 6.534862644e+01 7.529251049e+00 3.101370298e+02 -4.688118354e+00 1.335670434e+01 1.139985737e+01 0.80 6.156779801e+01 6.383063972e+00 2.908604916e+02 -4.627321866e+00 1.159204803e+01 1.026465193e+01 0.82 5.797565340e+01 5.339946729e+00 2.727107047e+02 -4.548221675e+00 9.974209579e+00 9.193235522e+00 0.84 5.456334624e+01 4.391455277e+00 2.556241042e+02 -4.453987046e+00 8.492202711e+00 8.182571815e+00 0.86 5.132242927e+01 3.529835868e+00 2.395406199e+02 -4.347408527e+00 7.135841630e+00 7.229755476e+00 0.88 4.824483692e+01 2.747970679e+00 2.244034879e+02 -4.230937334e+00 5.895683703e+00 6.332006838e+00 0.90 4.532286851e+01 2.039326254e+00 2.101590724e+02 -4.106721004e+00 4.762975944e+00 5.486666779e+00 0.92 4.254917229e+01 1.397904923e+00 1.967566971e+02 -3.976635655e+00 3.729605080e+00 4.691191808e+00 0.94 3.991673010e+01 8.181995599e-01 1.841484851e+02 -3.842314925e+00 2.788051306e+00 3.943149334e+00 0.96 3.741884268e+01 2.951514335e-01 1.722892074e+02 -3.705176177e+00 1.931345134e+00 3.240213128e+00 0.98 3.504911564e+01 -1.758887026e-01 1.611361402e+02 -3.566444113e+00 1.153027316e+00 2.580158955e+00 1.00 3.280144599e+01 -5.991962406e-01 1.506489282e+02 -3.427171940e+00 4.471117281e-01 1.960860382e+00 1.02 3.067000929e+01 -9.787053631e-01 1.407894569e+02 -3.288260538e+00 -1.919492094e-01 1.380284749e+00 1.04 2.864924733e+01 -1.318038652e+00 1.315217308e+02 -3.150475631e+00 -7.692965449e-01 8.364892966e-01 1.06 2.673385628e+01 -1.620533873e+00 1.228117577e+02 -3.014463204e+00 -1.289694467e+00 3.276174508e-01 1.08 2.491877551e+01 -1.889268205e+00 1.146274403e+02 -2.880763419e+00 -1.757557901e+00 -1.481047516e-01 1.10 2.319917670e+01 -2.127079989e+00 1.069384727e+02 -2.749823028e+00 -2.176978006e+00 -5.923720910e-01 1.12 2.157045353e+01 -2.336588304e+00 9.971624240e+01 -2.622006534e+00 -2.551745836e+00 -1.006803459e+00 1.14 2.002821184e+01 -2.520210597e+00 9.293373850e+01 -2.497606209e+00 -2.885374300e+00 -1.392945024e+00 1.16 1.856826013e+01 -2.680178491e+00 8.656546357e+01 -2.376851016e+00 -3.181118438e+00 -1.752273266e+00 1.18 1.718660052e+01 -2.818552094e+00 8.058735103e+01 -2.259914611e+00 -3.441994261e+00 -2.086197892e+00 1.20 1.587942013e+01 -2.937232919e+00 7.497668685e+01 -2.146922504e+00 -3.670796191e+00 -2.396064637e+00 1.22 1.464308278e+01 -3.037975612e+00 6.971203518e+01 -2.037958404e+00 -3.870113190e+00 -2.683157949e+00 1.24 1.347412112e+01 -3.122398666e+00 6.477316829e+01 -1.933069915e+00 -4.042343732e+00 -2.948703568e+00 1.26 1.236922907e+01 -3.191994222e+00 6.014100011e+01 -1.832273585e+00 -4.189709658e+00 -3.193871000e+00 1.28 1.132525456e+01 -3.248137094e+00 5.579752332e+01 -1.735559386e+00 -4.314268996e+00 -3.419775886e+00 1.30 1.033919268e+01 -3.292093118e+00 5.172575005e+01 -1.642894707e+00 -4.417927864e+00 -3.627482287e+00 1.32 9.408179063e+00 -3.325026893e+00 4.790965550e+01 -1.554227879e+00 -4.502451474e+00 -3.818004858e+00 1.34 8.529483548e+00 -3.348008993e+00 4.433412476e+01 -1.469491288e+00 -4.569474334e+00 -3.992310948e+00 1.36 7.700504203e+00 -3.362022704e+00 4.098490260e+01 -1.388604137e+00 -4.620509704e+00 -4.151322603e+00 1.38 6.918761522e+00 -3.367970320e+00 3.784854570e+01 -1.311474865e+00 -4.656958349e+00 -4.295918490e+00 1.40 6.181892917e+00 -3.366679047e+00 3.491237776e+01 -1.238003272e+00 -4.680116660e+00 -4.426935741e+00 1.42 5.487647452e+00 -3.358906536e+00 3.216444692e+01 -1.168082395e+00 -4.691184174e+00 -4.545171717e+00 1.44 4.833880779e+00 -3.345346065e+00 2.959348542e+01 -1.101600130e+00 -4.691270551e+00 -4.651385693e+00 1.46 4.218550315e+00 -3.326631403e+00 2.718887164e+01 -1.038440654e+00 -4.681402031e+00 -4.746300485e+00 1.48 3.639710615e+00 -3.303341359e+00 2.494059406e+01 -9.784856585e-01 -4.662527440e+00 -4.830603989e+00 1.50 3.095508934e+00 -3.276004042e+00 2.283921723e+01 -9.216154114e-01 -4.635523741e+00 -4.904950662e+00 1.52 2.584181000e+00 -3.245100834e+00 2.087584964e+01 -8.677096762e-01 -4.601201197e+00 -4.969962939e+00 1.54 2.104046941e+00 -3.211070104e+00 1.904211332e+01 -8.166484935e-01 -4.560308157e+00 -5.026232581e+00 1.56 1.653507402e+00 -3.174310662e+00 1.733011504e+01 -7.683128468e-01 -4.513535497e+00 -5.074321964e+00 1.58 1.231039825e+00 -3.135184976e+00 1.573241929e+01 -7.225852274e-01 -4.461520750e+00 -5.114765309e+00 1.60 8.351948862e-01 -3.094022150e+00 1.424202250e+01 -6.793501018e-01 -4.404851934e+00 -5.148069851e+00 1.62 4.645930838e-01 -3.051120698e+00 1.285232883e+01 -6.384943027e-01 -4.344071118e+00 -5.174716958e+00 1.64 1.179214904e-01 -3.006751097e+00 1.155712735e+01 -5.999073469e-01 -4.279677731e+00 -5.195163188e+00 1.66 -2.060693729e-01 -2.961158162e+00 1.035057030e+01 -5.634816893e-01 -4.212131650e+00 -5.209841297e+00 1.68 -5.085685047e-01 -2.914563223e+00 9.227152700e+00 -5.291129240e-01 -4.141856064e+00 -5.219161191e+00 1.70 -7.907072657e-01 -2.867166141e+00 8.181693117e+00 -4.966999360e-01 -4.069240159e+00 -5.223510834e+00 1.72 -1.053562096e+00 -2.819147164e+00 7.209315361e+00 -4.661450110e-01 -3.994641611e+00 -5.223257100e+00 1.74 -1.298157095e+00 -2.770668627e+00 6.305431367e+00 -4.373539102e-01 -3.918388928e+00 -5.218746579e+00 1.76 -1.525466492e+00 -2.721876524e+00 5.465724939e+00 -4.102359116e-01 -3.840783632e+00 -5.210306334e+00 1.78 -1.736416999e+00 -2.672901940e+00 4.686136439e+00 -3.847038264e-01 -3.762102321e+00 -5.198244616e+00 1.80 -1.931890048e+00 -2.623862373e+00 3.962848377e+00 -3.606739909e-01 -3.682598591e+00 -5.182851529e+00 1.82 -2.112723926e+00 -2.574862938e+00 3.292271763e+00 -3.380662391e-01 -3.602504863e+00 -5.164399653e+00 1.84 -2.279715808e+00 -2.525997476e+00 2.671033285e+00 -3.168038593e-01 -3.522034101e+00 -5.143144626e+00 1.86 -2.433623687e+00 -2.477349567e+00 2.095963213e+00 -2.968135356e-01 -3.441381446e+00 -5.119325684e+00 1.88 -2.575168225e+00 -2.428993454e+00 1.564083979e+00 -2.780252794e-01 -3.360725761e+00 -5.093166158e+00 1.90 -2.705034498e+00 -2.380994888e+00 1.072599451e+00 -2.603723502e-01 -3.280231109e+00 -5.064873939e+00 1.92 -2.823873672e+00 -2.333411906e+00 6.188848135e-01 -2.437911694e-01 -3.200048149e+00 -5.034641907e+00 1.94 -2.932304590e+00 -2.286295533e+00 2.004770235e-01 -2.282212287e-01 -3.120315474e+00 -5.002648325e+00 1.96 -3.030915288e+00 -2.239690431e+00 -1.849341412e-01 -2.136049930e-01 -3.041160864e+00 -4.969057210e+00 1.98 -3.120264441e+00 -2.193635485e+00 -5.395145482e-01 -1.998878007e-01 -2.962702471e+00 -4.934018672e+00 2.00 -3.200882735e+00 -2.148164346e+00 -8.652936795e-01 -1.870177617e-01 -2.885049908e+00 -4.897669243e+00 2.02 -3.273274180e+00 -2.103305913e+00 -1.164172128e+00 -1.749456539e-01 -2.808305231e+00 -4.860132188e+00 2.04 -3.337917361e+00 -2.059084792e+00 -1.437928709e+00 -1.636248194e-01 -2.732563807e+00 -4.821517812e+00 2.06 -3.395266632e+00 -2.015521693e+00 -1.688227171e+00 -1.530110614e-01 -2.657915016e+00 -4.781923770e+00 2.08 -3.445753256e+00 -1.972633812e+00 -1.916622560e+00 -1.430625407e-01 -2.584442787e+00 -4.741435391e+00 2.10 -3.489786487e+00 -1.930435165e+00 -2.124567305e+00 -1.337396745e-01 -2.512225922e+00 -4.700126026e+00 2.12 -3.527754616e+00 -1.888936901e+00 -2.313417021e+00 -1.250050366e-01 -2.441338201e+00 -4.658057430e+00 2.14 -3.560025955e+00 -1.848147580e+00 -2.484436105e+00 -1.168232595e-01 -2.371848237e+00 -4.615280199e+00 2.16 -3.586949789e+00 -1.808073437e+00 -2.638803170e+00 -1.091609392e-01 -2.303819101e+00 -4.571834264e+00 2.18 -3.608857281e+00 -1.768718612e+00 -2.777616328e+00 -1.019865415e-01 -2.237307722e+00 -4.527749469e+00 2.20 -3.626062332e+00 -1.730085362e+00 -2.901898395e+00 -9.527031255e-02 -2.172364120e+00 -4.483046237e+00 2.22 -3.638862415e+00 -1.692174263e+00 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