# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--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 2025-07-01 r As As Au Au Au Ga As Au Ga Ga As Ga 0.02 -7.294845907e+07 2.625905902e+10 -1.100271377e+11 -3.011673280e+11 3.083694240e+02 -1.332492131e+07 0.04 -6.429396339e+07 2.415651106e+10 -1.012173269e+11 -2.770530915e+11 3.002825436e+02 -1.174403871e+07 0.06 -5.651467531e+07 2.220460662e+10 -9.303872215e+10 -2.546665881e+11 2.924321875e+02 -1.032302586e+07 0.08 -4.953666160e+07 2.039383673e+10 -8.545148023e+10 -2.338987599e+11 2.848128320e+02 -9.048377888e+06 0.10 -4.329110139e+07 1.871521057e+10 -7.841792896e+10 -2.146464911e+11 2.774220930e+02 -7.907523767e+06 0.12 -3.771400302e+07 1.716023169e+10 -7.190246776e+10 -1.968123362e+11 2.702596766e+02 -6.888774567e+06 0.14 -3.274593305e+07 1.572087527e+10 -6.587147207e+10 -1.803042586e+11 2.633264888e+02 -5.981273974e+06 0.16 -2.833175703e+07 1.438956609e+10 -6.029320125e+10 -1.650353783e+11 2.566239192e+02 -5.174950934e+06 0.18 -2.442039167e+07 1.315915741e+10 -5.513771002e+10 -1.509237295e+11 2.501532335e+02 -4.460474388e+06 0.20 -2.096456808e+07 1.202291063e+10 -5.037676315e+10 -1.378920270e+11 2.439151110e+02 -3.829210016e+06 0.22 -1.792060561e+07 1.097447567e+10 -4.598375348e+10 -1.258674421e+11 2.379092801e+02 -3.273178940e+06 0.24 -1.524819610e+07 1.000787224e+10 -4.193362313e+10 -1.147813866e+11 2.321342550e+02 -2.785018301e+06 0.26 -1.291019804e+07 9.117471680e+09 -3.820278775e+10 -1.045693055e+11 2.265871563e+02 -2.357943672e+06 0.28 -1.087244043e+07 8.297979668e+09 -3.476906370e+10 -9.517047824e+10 2.212636026e+02 -1.985713220e+06 0.30 -9.103535883e+06 7.544419493e+09 -3.161159828e+10 -8.652782682e+10 2.161576744e+02 -1.662593577e+06 0.32 -7.574702813e+06 6.852116078e+09 -2.871080262e+10 -7.858773278e+10 2.112619185e+02 -1.383327356e+06 0.34 -6.259596223e+06 6.216680623e+09 -2.604828736e+10 -7.129986089e+10 2.065674175e+02 -1.143102243e+06 0.36 -5.134146909e+06 5.633995881e+09 -2.360680097e+10 -6.461699040e+10 2.020638730e+02 -9.375216251e+05 0.38 -4.176408728e+06 5.100202048e+09 -2.137017063e+10 -5.849485312e+10 1.977397515e+02 -7.625766943e+05 0.40 -3.366413633e+06 4.611683243e+09 -1.932324556e+10 -5.289197843e+10 1.935824166e+02 -6.146199673e+05 0.42 -2.686034220e+06 4.165054556e+09 -1.745184277e+10 -4.776954472e+10 1.895783181e+02 -4.903401776e+05 0.44 -2.118853475e+06 3.757149662e+09 -1.574269516e+10 -4.309123730e+10 1.857131670e+02 -3.867384837e+05 0.46 -1.650041470e+06 3.385008959e+09 -1.418340181e+10 -3.882311238e+10 1.819721151e+02 -3.011059466e+05 0.48 -1.266238732e+06 3.045868232e+09 -1.276238047e+10 -3.493346709e+10 1.783399703e+02 -2.310022255e+05 0.50 -9.554460300e+05 2.737147816e+09 -1.146882219e+10 -3.139271513e+10 1.748013830e+02 -1.742354463e+05 0.52 -7.069203259e+05 2.456442245e+09 -1.029264790e+10 -2.817326810e+10 1.713410583e+02 -1.288431957e+05 0.54 -5.110766420e+05 2.201510369e+09 -9.224467054e+09 -2.524942214e+10 1.679438784e+02 -9.307459650e+04 0.56 -3.593956070e+05 1.970265924e+09 -8.255538060e+09 -2.259724977e+10 1.645951627e+02 -6.537341957e+04 0.58 -2.443364465e+05 1.760768537e+09 -7.377730634e+09 -2.019449674e+10 1.612807561e+02 -4.436219058e+04 0.60 -1.592551889e+05 1.571215154e+09 -6.583489866e+09 -1.802048372e+10 1.579872363e+02 -2.882724960e+04 0.62 -9.832786742e+04 1.399931875e+09 -5.865802007e+09 -1.605601262e+10 1.547020254e+02 -1.770472283e+04 0.64 -5.647850097e+04 1.245366180e+09 -5.218161897e+09 -1.428327748e+10 1.514135562e+02 -1.006736750e+04 0.66 -2.931164618e+04 1.106079531e+09 -4.634541969e+09 -1.268577960e+10 1.481112741e+02 -5.112251641e+03 0.68 -1.304931569e+04 9.807403417e+08 -4.109362790e+09 -1.124824690e+10 1.447858239e+02 -2.149231819e+03 0.70 -4.472065587e+03 8.681172919e+08 -3.637465053e+09 -9.956557266e+09 1.414291322e+02 -5.901916713e+02 0.72 -8.640598363e+02 7.670729860e+08 -3.214082995e+09 -8.797665806e+09 1.380344014e+02 6.099278157e+01 0.74 3.807482164e+01 6.765579296e+08 -2.834819167e+09 -7.759535762e+09 1.345960409e+02 2.177952260e+02 0.76 6.629839849e+01 5.956048203e+08 -2.495620511e+09 -6.831073046e+09 1.311100605e+02 2.148839467e+02 0.78 6.131543838e+01 5.233231376e+08 -2.192755689e+09 -6.002064169e+09 1.275736527e+02 2.058647380e+02 0.80 5.806278069e+01 4.588940205e+08 -1.922793619e+09 -5.263117494e+09 1.239853598e+02 1.971610346e+02 0.82 5.558456029e+01 4.015654202e+08 -1.682583169e+09 -4.605607668e+09 1.203451337e+02 1.886361583e+02 0.84 5.321118273e+01 3.506475188e+08 -1.469233959e+09 -4.021623068e+09 1.166541837e+02 1.801989666e+02 0.86 5.082535589e+01 3.055084003e+08 -1.280098219e+09 -3.503916160e+09 1.129148684e+02 1.718441783e+02 0.88 4.844642362e+01 2.655699659e+08 -1.112753678e+09 -3.045856644e+09 1.091308356e+02 1.635886317e+02 0.90 4.609053810e+01 2.303040812e+08 -9.649874192e+08 -2.641387272e+09 1.053067390e+02 1.554487598e+02 0.92 4.377114483e+01 1.992289467e+08 -8.347806713e+08 -2.284982214e+09 1.014482872e+02 1.474411240e+02 0.94 4.149999340e+01 1.719056804e+08 -7.202944914e+08 -1.971607872e+09 9.756206250e+01 1.395833811e+02 0.96 3.928668678e+01 1.479351053e+08 -6.198563014e+08 -1.696686024e+09 9.365548311e+01 1.318926421e+02 0.98 3.713855577e+01 1.269547297e+08 -5.319472377e+08 -1.456059202e+09 8.973668286e+01 1.243845072e+02 1.00 3.506095922e+01 1.086359135e+08 -4.551902779e+08 -1.245958187e+09 8.581436707e+01 1.170730192e+02 1.02 3.305755472e+01 9.268121186e+07 -3.883391084e+08 -1.062971539e+09 8.189774047e+01 1.099706353e+02 1.04 3.113054451e+01 7.882188617e+07 -3.302676972e+08 -9.040170567e+08 7.799637873e+01 1.030882896e+02 1.06 2.928090255e+01 6.681557612e+07 -2.799605392e+08 -7.663150748e+08 7.412009141e+01 9.643537651e+01 1.08 2.750857367e+01 5.644412397e+07 -2.365035394e+08 -6.473635107e+08 7.027884277e+01 9.001979247e+01 1.10 2.581265594e+01 4.751154379e+07 -1.990755040e+08 -5.449145735e+08 6.648261753e+01 8.384796122e+01 1.12 2.419155822e+01 3.984212831e+07 -1.669402084e+08 -4.569530510e+08 6.274130926e+01 7.792486589e+01 1.14 2.264315127e+01 3.327868628e+07 -1.394390110e+08 -3.816760943e+08 5.906460716e+01 7.225414496e+01 1.16 2.116485747e+01 2.768090355e+07 -1.159839866e+08 -3.174744200e+08 5.546193180e+01 6.683807460e+01 1.18 1.975300274e+01 2.292382133e+07 -9.605154985e+07 -2.629148579e+08 5.194228736e+01 6.167769679e+01 1.20 1.840325486e+01 1.889642515e+07 -7.917654292e+07 -2.167241668e+08 4.851420504e+01 5.677283155e+01 1.22 1.711177515e+01 1.550033856e+07 -6.494676213e+07 -1.777740530e+08 4.518565170e+01 5.212218150e+01 1.24 1.587519262e+01 1.264861554e+07 -5.299789817e+07 -1.450673202e+08 4.196396796e+01 4.772335351e+01 1.26 1.469052768e+01 1.026462613e+07 -4.300886657e+07 -1.177250883e+08 3.885578405e+01 4.357298903e+01 1.28 1.355512871e+01 8.281029666e+06 -3.469750561e+07 -9.497501752e+07 3.586696623e+01 3.966678120e+01 1.30 1.246661504e+01 6.638830470e+06 -2.781661961e+07 -7.614047789e+07 3.300260794e+01 3.599959379e+01 1.32 1.142283165e+01 5.286510993e+06 -2.215034677e+07 -6.063060729e+07 3.026691782e+01 3.256552671e+01 1.34 1.042181218e+01 4.179237573e+06 -1.751083117e+07 -4.793120197e+07 2.766327566e+01 2.935799961e+01 1.36 9.461745889e+00 3.278134188e+06 -1.373517981e+07 -3.759638730e+07 2.519415464e+01 2.636980098e+01 1.38 8.540954930e+00 2.549619820e+06 -1.068268609e+07 -2.924101778e+07 2.286115508e+01 2.359321677e+01 1.40 7.657873321e+00 1.964805189e+06 -8.232302112e+06 -2.253375813e+07 2.066498926e+01 2.102006527e+01 1.42 6.811033504e+00 1.498944833e+06 -6.280342821e+06 -1.719079914e+07 1.860548262e+01 1.864178897e+01 1.44 5.999055127e+00 1.130940697e+06 -4.738406107e+06 -1.297016424e+07 1.665225389e+01 1.636422558e+01 1.46 5.220638848e+00 8.428935487e+05 -3.531493035e+06 -9.666564612e+06 1.482274436e+01 1.424234619e+01 1.48 4.474561055e+00 6.196987506e+05 -2.596314210e+06 -7.106763074e+06 1.312747565e+01 1.230188281e+01 1.50 3.759671454e+00 4.486830597e+05 -1.879767967e+06 -5.145408453e+06 1.156221509e+01 1.052677320e+01 1.52 3.074893630e+00 3.192793088e+05 -1.337577239e+06 -3.661304464e+06 1.012284651e+01 8.906158809e+00 1.54 2.419226074e+00 2.227359829e+05 -9.330726589e+05 -2.554078806e+06 8.805058744e+00 7.432082282e+00 1.56 1.791741935e+00 1.518588637e+05 -6.361100332e+05 -1.741220043e+06 7.603917193e+00 6.096374199e+00 1.58 1.191593787e+00 1.007820689e+05 -4.221109832e+05 -1.155451616e+06 6.513855772e+00 4.890233180e+00 1.60 6.180135458e-01 6.476596416e+04 -2.712161803e+05 -7.424140682e+05 5.528703065e+00 3.803970116e+00 1.62 7.031608924e-02 4.001957065e+04 -1.675412245e+05 -4.586282135e+05 4.641945931e+00 2.828082984e+00 1.64 -4.521006771e-01 2.354523428e+04 -9.852579707e+04 -2.697136205e+05 3.846835656e+00 1.953427473e+00 1.66 -9.497530151e-01 1.300345855e+04 -5.436730147e+04 -1.488383622e+05 3.136509710e+00 1.171433214e+00 1.68 -1.423073495e+00 6.595937005e+03 -2.753076193e+04 -7.537749826e+04 2.504086156e+00 4.741885209e-01 1.70 -1.872410630e+00 2.964949855e+03 -1.232728817e+04 -3.375923873e+04 1.942677205e+00 -1.458623039e-01 1.72 -2.298032904e+00 1.107413645e+03 -4.553937937e+03 -1.247916744e+04 1.445464255e+00 -6.959167326e-01 1.74 -2.700129831e+00 3.019933193e+02 -1.188311608e+03 -3.264279111e+03 1.005770328e+00 -1.182842940e+00 1.76 -3.078819865e+00 4.780172915e+01 -1.316985924e+02 -3.699146294e+02 6.170899573e-01 -1.613623590e+00 1.78 -3.434155314e+00 1.332329406e+01 4.935605536e+00 6.041142088e+00 2.731898647e-01 -1.994969188e+00 1.80 -3.766129820e+00 1.200310319e+01 3.254512910e+00 3.179228175e+00 -3.179887535e-02 -2.332974633e+00 1.82 -4.074688005e+00 1.068025107e+01 2.268289261e+00 1.959041700e+00 -3.033311485e-01 -2.633140093e+00 1.84 -4.359737885e+00 9.448164027e+00 1.610786013e+00 1.358677681e+00 -5.464065507e-01 -2.900395402e+00 1.86 -4.621158516e+00 8.346557924e+00 1.076917505e+00 8.387918091e-01 -7.655357974e-01 -3.138730160e+00 1.88 -4.858817519e+00 7.363576568e+00 6.179045326e-01 3.332230828e-01 -9.647178462e-01 -3.350485938e+00 1.90 -5.072634612e+00 6.481121395e+00 2.175946123e-01 -1.454869456e-01 -1.147426465e+00 -3.537644890e+00 1.92 -5.262921771e+00 5.684308450e+00 -1.355642565e-01 -5.899372822e-01 -1.316607414e+00 -3.702091426e+00 1.94 -5.430232081e+00 4.961047027e+00 -4.498584849e-01 -9.963726812e-01 -1.474687039e+00 -3.845584950e+00 1.96 -5.575221899e+00 4.301481415e+00 -7.311913707e-01 -1.363526694e+00 -1.623589925e+00 -3.969739926e+00 1.98 -5.698654600e+00 3.697639460e+00 -9.838234456e-01 -1.691763129e+00 -1.764765725e+00 -4.076014531e+00 2.00 -5.801400655e+00 3.143668547e+00 -1.211247978e+00 -1.982550951e+00 -1.899227114e+00 -4.165790945e+00 2.02 -5.884439693e+00 2.635295921e+00 -1.415981982e+00 -2.238000092e+00 -2.027574197e+00 -4.241024767e+00 2.04 -5.948858080e+00 2.169325212e+00 -1.599965969e+00 -2.460543532e+00 -2.150067943e+00 -4.303740662e+00 2.06 -5.995847935e+00 1.743267701e+00 -1.764913716e+00 -2.652750399e+00 -2.266705701e+00 -4.355607918e+00 2.08 -6.026701573e+00 1.355069720e+00 -1.912354746e+00 -2.817225632e+00 -2.377289545e+00 -4.397995730e+00 2.10 -6.042806999e+00 1.002907419e+00 -2.043676942e+00 -2.956573003e+00 -2.481498460e+00 -4.432030051e+00 2.12 -6.045640762e+00 6.850299313e-01 -2.160165400e+00 -3.073394305e+00 -2.578955696e+00 -4.458649373e+00 2.14 -6.036758608e+00 3.996287654e-01 -2.263040758e+00 -3.170303842e+00 -2.669305229e+00 -4.478652437e+00 2.16 -6.017785136e+00 1.447323839e-01 -2.353492930e+00 -3.249952012e+00 -2.752277338e+00 -4.492743223e+00 2.18 -5.990399304e+00 -8.188400408e-02 -2.432713114e+00 -3.315040177e+00 -2.827747274e+00 -4.501572333e+00 2.20 -5.956321743e+00 -2.827700107e-01 -2.501919047e+00 -3.368332409e+00 -2.895786444e+00 -4.505768634e+00 2.22 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