# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--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 Pd Pd Pd V Pd Y V V V Y Y Y 0.02 7.208659229e+03 4.358468077e+03 -4.336279213e+03 1.510171658e+02 3.217814464e+02 1.765269398e+02 0.04 6.755898971e+03 4.095501299e+03 -4.029646304e+03 1.431919581e+02 3.089236230e+02 1.709786576e+02 0.06 6.330843010e+03 3.847999876e+03 -3.743605153e+03 1.357122008e+02 2.965514948e+02 1.655932234e+02 0.08 5.931830628e+03 3.615071415e+03 -3.476830721e+03 1.285658719e+02 2.846473646e+02 1.603660825e+02 0.10 5.557298933e+03 3.395874247e+03 -3.228080313e+03 1.217408519e+02 2.731941670e+02 1.552928027e+02 0.12 5.205777187e+03 3.189614571e+03 -2.996188612e+03 1.152250553e+02 2.621754452e+02 1.503690716e+02 0.14 4.875881458e+03 2.995543760e+03 -2.780062996e+03 1.090065288e+02 2.515753286e+02 1.455906929e+02 0.16 4.566309579e+03 2.812955821e+03 -2.578679136e+03 1.030735250e+02 2.413785120e+02 1.409535839e+02 0.18 4.275836389e+03 2.641184998e+03 -2.391076850e+03 9.741455668e+01 2.315702351e+02 1.364537721e+02 0.20 4.003309257e+03 2.479603503e+03 -2.216356209e+03 9.201843471e+01 2.221362633e+02 1.320873924e+02 0.22 3.747643853e+03 2.327619387e+03 -2.053673866e+03 8.687429462e+01 2.130628690e+02 1.278506847e+02 0.24 3.507820168e+03 2.184674514e+03 -1.902239608e+03 8.197161338e+01 2.043368135e+02 1.237399907e+02 0.26 3.282878760e+03 2.050242665e+03 -1.761313112e+03 7.730021912e+01 1.959453302e+02 1.197517512e+02 0.28 3.071917216e+03 1.923827731e+03 -1.630200895e+03 7.285029528e+01 1.878761075e+02 1.158825039e+02 0.30 2.874086818e+03 1.804962019e+03 -1.508253439e+03 6.861238052e+01 1.801172733e+02 1.121288804e+02 0.32 2.688589401e+03 1.693204648e+03 -1.394862499e+03 6.457736553e+01 1.726573789e+02 1.084876043e+02 0.34 2.514674392e+03 1.588140033e+03 -1.289458562e+03 6.073648742e+01 1.654853849e+02 1.049554881e+02 0.36 2.351636017e+03 1.489376458e+03 -1.191508460e+03 5.708132245e+01 1.585906463e+02 1.015294313e+02 0.38 2.198810677e+03 1.396544722e+03 -1.100513134e+03 5.360377752e+01 1.519628987e+02 9.820641806e+01 0.40 2.055574465e+03 1.309296867e+03 -1.016005520e+03 5.029608087e+01 1.455922453e+02 9.498351484e+01 0.42 1.921340835e+03 1.227304974e+03 -9.375485674e+02 4.715077224e+01 1.394691432e+02 9.185786832e+01 0.44 1.795558403e+03 1.150260028e+03 -8.647333829e+02 4.416069266e+01 1.335843919e+02 8.882670327e+01 0.46 1.677708876e+03 1.077870843e+03 -7.971774749e+02 4.131897420e+01 1.279291206e+02 8.588732045e+01 0.48 1.567305096e+03 1.009863049e+03 -7.345231117e+02 3.861902966e+01 1.224947766e+02 8.303709463e+01 0.50 1.463889208e+03 9.459781397e+02 -6.764357766e+02 3.605454237e+01 1.172731143e+02 8.027347261e+01 0.52 1.367030925e+03 8.859725671e+02 -6.226027163e+02 3.361945613e+01 1.122561845e+02 7.759397131e+01 0.54 1.276325897e+03 8.296168906e+02 -5.727315776e+02 3.130796540e+01 1.074363233e+02 7.499617595e+01 0.56 1.191394177e+03 7.766949729e+02 -5.265491274e+02 2.911450571e+01 1.028061426e+02 7.247773818e+01 0.58 1.111878773e+03 7.270032218e+02 -4.838000498e+02 2.703374434e+01 9.835852024e+01 7.003637433e+01 0.60 1.037444287e+03 6.803498734e+02 -4.442458170e+02 2.506057128e+01 9.408659028e+01 6.766986371e+01 0.62 9.677756331e+02 6.365543168e+02 -4.076636288e+02 2.319009056e+01 8.998373414e+01 6.537604692e+01 0.64 9.025768264e+02 5.954464562e+02 -3.738454173e+02 2.141761172e+01 8.604357179e+01 6.315282421e+01 0.66 8.415698501e+02 5.568661088e+02 -3.425969126e+02 1.973864177e+01 8.225995323e+01 6.099815389e+01 0.68 7.844935829e+02 5.206624372e+02 -3.137367650e+02 1.814887724e+01 7.862695031e+01 5.891005080e+01 0.70 7.311027919e+02 4.866934136e+02 -2.870957224e+02 1.664419674e+01 7.513884886e+01 5.688658476e+01 0.72 6.811671835e+02 4.548253139e+02 -2.625158573e+02 1.522065357e+01 7.179014106e+01 5.492587913e+01 0.74 6.344705108e+02 4.249322410e+02 -2.398498421e+02 1.387446880e+01 6.857551806e+01 5.302610939e+01 0.76 5.908097330e+02 3.968956746e+02 -2.189602691e+02 1.260202447e+01 6.548986294e+01 5.118550170e+01 0.78 5.499942246e+02 3.706040466e+02 -1.997190122e+02 1.139985717e+01 6.252824381e+01 4.940233156e+01 0.80 5.118450305e+02 3.459523410e+02 -1.820066284e+02 1.026465174e+01 5.968590726e+01 4.767492250e+01 0.82 4.761941657e+02 3.228417157e+02 -1.657117973e+02 9.193235343e+00 5.695827196e+01 4.600164479e+01 0.84 4.428839562e+02 3.011791463e+02 -1.507307939e+02 8.182571645e+00 5.434092257e+01 4.438091415e+01 0.86 4.117664183e+02 2.808770900e+02 -1.369669957e+02 7.229755316e+00 5.182960379e+01 4.281119055e+01 0.88 3.827026752e+02 2.618531688e+02 -1.243304199e+02 6.332006686e+00 4.942021467e+01 4.129097704e+01 0.90 3.555624082e+02 2.440298701e+02 -1.127372898e+02 5.486666636e+00 4.710880316e+01 3.981881854e+01 0.92 3.302233395e+02 2.273342653e+02 -1.021096285e+02 4.691191672e+00 4.489156077e+01 3.839330075e+01 0.94 3.065707469e+02 2.116977436e+02 -9.237487806e+01 3.943149206e+00 4.276481752e+01 3.701304903e+01 0.96 2.844970063e+02 1.970557614e+02 -8.346554238e+01 3.240213007e+00 4.072503703e+01 3.567672734e+01 0.98 2.639011620e+02 1.833476060e+02 -7.531885327e+01 2.580158841e+00 3.876881183e+01 3.438303716e+01 1.00 2.446885224e+02 1.705161724e+02 -6.787645715e+01 1.960860274e+00 3.689285879e+01 3.313071655e+01 1.02 2.267702797e+02 1.585077538e+02 -6.108412182e+01 1.380284647e+00 3.509401476e+01 3.191853907e+01 1.04 2.100631523e+02 1.472718428e+02 -5.489146185e+01 8.364892008e-01 3.336923244e+01 3.074531286e+01 1.06 1.944890487e+02 1.367609450e+02 -4.925168152e+01 3.276173602e-01 3.171557630e+01 2.960987974e+01 1.08 1.799747510e+02 1.269304032e+02 -4.412133406e+01 -1.481048370e-01 3.013021871e+01 2.851111420e+01 1.10 1.664516184e+02 1.177382309e+02 -3.946009649e+01 -5.923721714e-01 2.861043627e+01 2.744792259e+01 1.12 1.538553070e+02 1.091449564e+02 -3.523055872e+01 -1.006803535e+00 2.715360623e+01 2.641924224e+01 1.14 1.421255074e+02 1.011134750e+02 -3.139802640e+01 -1.392945096e+00 2.575720307e+01 2.542404059e+01 1.16 1.312056981e+02 9.360891061e+01 -2.793033636e+01 -1.752273333e+00 2.441879524e+01 2.446131437e+01 1.18 1.210429130e+02 8.659848418e+01 -2.479768403e+01 -2.086197955e+00 2.313604199e+01 2.353008882e+01 1.20 1.115875235e+02 8.005139085e+01 -2.197246211e+01 -2.396064697e+00 2.190669042e+01 2.262941693e+01 1.22 1.027930332e+02 7.393868348e+01 -1.942910961e+01 -2.683158005e+00 2.072857257e+01 2.175837862e+01 1.24 9.461588601e+01 6.823316317e+01 -1.714397085e+01 -2.948703621e+00 1.959960266e+01 2.091608005e+01 1.26 8.701528423e+01 6.290927609e+01 -1.509516359e+01 -3.193871049e+00 1.851777450e+01 2.010165289e+01 1.28 7.995301908e+01 5.794301625e+01 -1.326245586e+01 -3.419775933e+00 1.748115893e+01 1.931425360e+01 1.30 7.339331074e+01 5.331183395e+01 -1.162715087e+01 -3.627482331e+00 1.648790142e+01 1.855306280e+01 1.32 6.730265821e+01 4.899454948e+01 -1.017197949e+01 -3.818004899e+00 1.553621980e+01 1.781728453e+01 1.34 6.164969833e+01 4.497127192e+01 -8.880999850e+00 -3.992310986e+00 1.462440203e+01 1.710614568e+01 1.36 5.640507334e+01 4.122332259e+01 -7.739503635e+00 -4.151322639e+00 1.375080408e+01 1.641889530e+01 1.38 5.154130644e+01 3.773316297e+01 -6.733928550e+00 -4.295918524e+00 1.291384796e+01 1.575480403e+01 1.40 4.703268497e+01 3.448432688e+01 -5.851776672e+00 -4.426935773e+00 1.211201976e+01 1.511316344e+01 1.42 4.285515067e+01 3.146135655e+01 -5.081538255e+00 -4.545171746e+00 1.134386778e+01 1.449328553e+01 1.44 3.898619664e+01 2.864974245e+01 -4.412620649e+00 -4.651385721e+00 1.060800078e+01 1.389450210e+01 1.46 3.540477061e+01 2.603586666e+01 -3.835282012e+00 -4.746300511e+00 9.903086252e+00 1.331616417e+01 1.48 3.209118409e+01 2.360694952e+01 -3.340569510e+00 -4.830604013e+00 9.227848750e+00 1.275764151e+01 1.50 2.902702708e+01 2.135099947e+01 -2.920261697e+00 -4.904950685e+00 8.581068290e+00 1.221832204e+01 1.52 2.619508803e+01 1.925676578e+01 -2.566814831e+00 -4.969962960e+00 7.961578781e+00 1.169761130e+01 1.54 2.357927866e+01 1.731369409e+01 -2.273312854e+00 -5.026232601e+00 7.368266502e+00 1.119493196e+01 1.56 2.116456348e+01 1.551188457e+01 -2.033420800e+00 -5.074321983e+00 6.800068589e+00 1.070972330e+01 1.58 1.893689353e+01 1.384205255e+01 -1.841341415e+00 -5.114765326e+00 6.255971556e+00 1.024144064e+01 1.60 1.688314428e+01 1.229549147e+01 -1.691774775e+00 -5.148069867e+00 5.735009822e+00 9.789554882e+00 1.62 1.499105733e+01 1.086403805e+01 -1.579880706e+00 -5.174716973e+00 5.236264233e+00 9.353551958e+00 1.64 1.324918573e+01 9.540039507e+00 -1.501243817e+00 -5.195163202e+00 4.758860590e+00 8.932932288e+00 1.66 1.164684261e+01 8.316322744e+00 -1.451840992e+00 -5.209841310e+00 4.301968147e+00 8.527210243e+00 1.68 1.017405305e+01 7.186165348e+00 -1.428011153e+00 -5.219161203e+00 3.864798102e+00 8.135913560e+00 1.70 8.821508920e+00 6.143268356e+00 -1.426427165e+00 -5.223510845e+00 3.446602047e+00 7.758582746e+00 1.72 7.580526500e+00 5.181730643e+00 -1.444069730e+00 -5.223257110e+00 3.046670379e+00 7.394770428e+00 1.74 6.443006734e+00 4.296024847e+00 -1.478203139e+00 -5.218746588e+00 2.664330680e+00 7.044040661e+00 1.76 5.401397957e+00 3.480974757e+00 -1.526352764e+00 -5.210306343e+00 2.298946034e+00 6.705968170e+00 1.78 4.448660937e+00 2.731734069e+00 -1.586284162e+00 -5.198244624e+00 1.949913301e+00 6.380137512e+00 1.80 3.578236092e+00 2.043766428e+00 -1.655983694e+00 -5.182851536e+00 1.616661328e+00 6.066142148e+00 1.82 2.784012749e+00 1.412826701e+00 -1.733640550e+00 -5.164399660e+00 1.298649113e+00 5.763583393e+00 1.84 2.060300309e+00 8.349433867e-01 -1.817630084e+00 -5.143144633e+00 9.953638995e-01 5.472069232e+00 1.86 1.401801223e+00 3.064021125e-01 -1.906498378e+00 -5.119325690e+00 7.063192318e-01 5.191212980e+00 1.88 8.035856375e-01 -1.762698511e-01 -1.998947941e+00 -5.093166163e+00 4.310529540e-01 4.920631733e+00 1.90 2.610676292e-01 -6.163181199e-01 -2.093824471e+00 -5.064873944e+00 1.691251736e-01 4.659944620e+00 1.92 -2.300170863e-01 -1.016774827e+00 -2.190104609e+00 -5.034641911e+00 -7.988380411e-02 4.408770782e+00 1.94 -6.736320574e-01 -1.380471412e+00 -2.286884606e+00 -5.002648330e+00 -3.163755540e-01 4.166727065e+00 1.96 -1.073459702e+00 -1.710050627e+00 -2.383369855e+00 -4.969057214e+00 -5.407356056e-01 3.933425391e+00 1.98 -1.432919695e+00 -2.007977810e+00 -2.478865216e+00 -4.934018676e+00 -7.533354910e-01 3.708469753e+00 2.00 -1.755186226e+00 -2.276551487e+00 -2.572766083e+00 -4.897669246e+00 -9.545347439e-01 3.491452825e+00 2.02 -2.043204186e+00 -2.517913358e+00 -2.664550137e+00 -4.860132191e+00 -1.144682821e+00 3.281952132e+00 2.04 -2.299704360e+00 -2.734057716e+00 -2.753769749e+00 -4.821517815e+00 -1.324120922e+00 3.079525782e+00 2.06 -2.527217701e+00 -2.926840367e+00 -2.840044967e+00 -4.781923772e+00 -1.493183669e+00 2.883707755e+00 2.08 -2.728088720e+00 -3.097987095e+00 -2.923057064e+00 -4.741435393e+00 -1.652200629e+00 2.694002757e+00 2.10 -2.904488079e+00 -3.249101747e+00 -3.002542595e+00 -4.700126028e+00 -1.801497642e+00 2.509880728e+00 2.12 -3.058424418e+00 -3.381673965e+00 -3.078287934e+00 -4.658057432e+00 -1.941397933e+00 2.330771092e+00 2.14 -3.191755475e+00 -3.497086636e+00 -3.150124252e+00 -4.615280201e+00 -2.072222995e+00 2.156056952e+00 2.16 -3.306198545e+00 -3.596623091e+00 -3.217922898e+00 -4.571834266e+00 -2.194293217e+00 1.985069517e+00 2.18 -3.403340316e+00 -3.681474090e+00 -3.281591176e+00 -4.527749470e+00 -2.307928260e+00 1.817083183e+00 2.20 -3.484646128e+00 -3.752744601e+00 -3.341068456e+00 -4.483046238e+00 -2.413447185e+00 1.651311868e+00 2.22 -3.551468675e+00 -3.811460395e+00 -3.396322625e+00 -4.437736346e+00 -2.511168331e+00 1.486907425e+00 2.24 -3.605056201e+00 -3.858574426e+00 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