# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-Ti--LAMMPS--ipr1 # composition = Pd3Ti # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 1.159458866e+03 nan nan 0.86 1.075371485e+03 nan nan 0.88 9.971858525e+02 nan nan 0.90 9.244957226e+02 nan nan 0.92 8.569224007e+02 9.115063806e+02 nan 0.94 7.941129014e+02 8.537718054e+02 1.100514212e+03 0.96 7.357382250e+02 7.994764947e+02 1.030966671e+03 0.98 6.814917501e+02 7.484264277e+02 9.655966052e+02 1.00 6.310877308e+02 7.004378552e+02 9.041628805e+02 1.02 5.842598947e+02 6.553368024e+02 8.464377591e+02 1.04 5.407601335e+02 6.129585935e+02 7.922061849e+02 1.06 5.003572805e+02 5.731473948e+02 7.412651056e+02 1.08 4.628359694e+02 5.357557785e+02 6.934228298e+02 1.10 4.279955691e+02 5.006443037e+02 6.484984169e+02 1.12 3.956491891e+02 4.676811169e+02 6.063210976e+02 1.14 3.656227515e+02 4.367415693e+02 5.667297251e+02 1.16 3.377541247e+02 4.077078514e+02 5.295722536e+02 1.18 3.118923151e+02 3.804686438e+02 4.947052448e+02 1.20 2.878967124e+02 3.549187845e+02 4.619933989e+02 1.22 2.656363859e+02 3.309589507e+02 4.313091109e+02 1.24 2.449894273e+02 3.084953561e+02 4.025320499e+02 1.26 2.258423383e+02 2.874394615e+02 3.755487597e+02 1.28 2.080894584e+02 2.677077003e+02 3.502522811e+02 1.30 1.916324315e+02 2.492212160e+02 3.265417943e+02 1.32 1.763797087e+02 2.319056126e+02 3.043222792e+02 1.34 1.622460837e+02 2.156907176e+02 2.835041944e+02 1.36 1.491522601e+02 2.005103560e+02 2.640031732e+02 1.38 1.370244478e+02 1.863021354e+02 2.457397357e+02 1.40 1.257939860e+02 1.730072422e+02 2.286390162e+02 1.42 1.153969927e+02 1.605702476e+02 2.126305049e+02 1.44 1.057740368e+02 1.489389234e+02 1.976478045e+02 1.46 9.686983287e+01 1.380640672e+02 1.836283986e+02 1.48 8.863295671e+01 1.278993361e+02 1.705134335e+02 1.50 8.101557986e+01 1.184010898e+02 1.582475112e+02 1.52 7.397322227e+01 1.095282403e+02 1.467784945e+02 1.54 6.746452170e+01 1.012421112e+02 1.360573215e+02 1.56 6.145101878e+01 9.350630231e+01 1.260378312e+02 1.58 5.589695671e+01 8.628656328e+01 1.166765983e+02 1.60 5.076909456e+01 7.955067227e+01 1.079327766e+02 1.62 4.603653329e+01 7.326832201e+01 9.976795225e+01 1.64 4.167055366e+01 6.741101141e+01 9.214600332e+01 1.66 3.764446513e+01 6.195194319e+01 8.503296871e+01 1.68 3.393346516e+01 5.686592686e+01 7.839692341e+01 1.70 3.051450808e+01 5.212928691e+01 7.220786097e+01 1.72 2.736618293e+01 4.771977605e+01 6.643758249e+01 1.74 2.446859973e+01 4.361649305e+01 6.105959174e+01 1.76 2.180328343e+01 3.979980507e+01 5.604899619e+01 1.78 1.935307526e+01 3.625127432e+01 5.138241358e+01 1.80 1.710204081e+01 3.295358862e+01 4.703788368e+01 1.82 1.503538437e+01 2.989049586e+01 4.299478509e+01 1.84 1.313936928e+01 2.704674207e+01 3.923375669e+01 1.86 1.140124371e+01 2.440801292e+01 3.573662349e+01 1.88 9.809171517e+00 2.196087847e+01 3.248632680e+01 1.90 8.352167945e+00 1.969274105e+01 2.946685823e+01 1.92 7.020039752e+00 1.759178598e+01 2.666319753e+01 1.94 5.803329458e+00 1.564693517e+01 2.406125395e+01 1.96 4.693263468e+00 1.384780328e+01 2.164781096e+01 1.98 3.681703793e+00 1.218465635e+01 1.941047415e+01 2.00 2.761103120e+00 1.064837283e+01 1.733762204e+01 2.02 1.924462998e+00 9.230406807e+00 1.541835988e+01 2.04 1.165294940e+00 7.922753365e+00 1.364247597e+01 2.06 4.775842308e-01 6.717915883e+00 1.200040056e+01 2.08 -1.442437452e-01 5.608875272e+00 1.048316714e+01 2.10 -7.053548241e-01 4.589060958e+00 9.082375992e+00 2.12 -1.210535195e+00 3.652323568e+00 7.790159810e+00 2.14 -1.664218496e+00 2.792909190e+00 6.599151383e+00 2.16 -2.070511012e+00 2.005435144e+00 5.502453135e+00 2.18 -2.433215109e+00 1.284867170e+00 4.493608467e+00 2.20 -2.755851020e+00 6.264979524e-01 3.566574773e+00 2.22 -3.041677103e+00 2.592691668e-02 2.715698053e+00 2.24 -3.293708673e+00 -5.209587894e-01 1.935689017e+00 2.26 -3.514735512e+00 -1.018002180e+00 1.221600609e+00 2.28 -3.707338133e+00 -1.468793259e+00 5.688068618e-01 2.30 -3.873902913e+00 -1.876684838e+00 -2.701699373e-02 2.32 -4.016636140e+00 -2.244807414e+00 -5.699132302e-01 2.34 -4.137577076e+00 -2.576083154e+00 -1.063659212e+00 2.36 -4.238610090e+00 -2.873239037e+00 -1.511783931e+00 2.38 -4.321475935e+00 -3.138819203e+00 -1.917583546e+00 2.40 -4.387782214e+00 -3.375196561e+00 -2.284135993e+00 2.42 -4.439013112e+00 -3.584583685e+00 -2.614314714e+00 2.44 -4.476538432e+00 -3.769043052e+00 -2.910801554e+00 2.46 -4.501621979e+00 -3.930496656e+00 -3.176098877e+00 2.48 -4.515429357e+00 -4.070735030e+00 -3.412540950e+00 2.50 -4.519035197e+00 -4.191425719e+00 -3.622304633e+00 2.52 -4.513429876e+00 -4.294121230e+00 -3.807419413e+00 2.54 -4.499525748e+00 -4.380266488e+00 -3.969776834e+00 2.56 -4.478213767e+00 -4.451205837e+00 -4.111139335e+00 2.58 -4.450841406e+00 -4.508189602e+00 -4.233148560e+00 2.60 -4.417859190e+00 -4.552380247e+00 -4.337333148e+00 2.62 -4.378461746e+00 -4.584858139e+00 -4.425116041e+00 2.64 -4.334346991e+00 -4.606626967e+00 -4.497821345e+00 2.66 -4.286066816e+00 -4.618618804e+00 -4.556680760e+00 2.68 -4.234127826e+00 -4.621698864e+00 -4.602839616e+00 2.70 -4.178994756e+00 -4.616670084e+00 -4.637362528e+00 2.72 -4.121093640e+00 -4.604335008e+00 -4.661238696e+00 2.74 -4.060814749e+00 -4.585700871e+00 -4.675386880e+00 2.76 -3.998515315e+00 -4.561026518e+00 -4.680660054e+00 2.78 -3.934522053e+00 -4.530455891e+00 -4.677849775e+00 2.80 -3.869133496e+00 -4.494991819e+00 -4.667690267e+00 2.82 -3.802622169e+00 -4.455141396e+00 -4.650862254e+00 2.84 -3.735236585e+00 -4.411373466e+00 -4.627996545e+00 2.86 -3.667203112e+00 -4.364121249e+00 -4.599677396e+00 2.88 -3.598727685e+00 -4.313784789e+00 -4.566445647e+00 2.90 -3.529997405e+00 -4.260733249e+00 -4.528801670e+00 2.92 -3.461182007e+00 -4.205307051e+00 -4.487208121e+00 2.94 -3.392435227e+00 -4.147819880e+00 -4.442092514e+00 2.96 -3.323896061e+00 -4.088560557e+00 -4.393849634e+00 2.98 -3.255689933e+00 -4.027794780e+00 -4.342843788e+00 3.00 -3.187929773e+00 -3.965766762e+00 -4.289410914e+00 3.02 -3.120717011e+00 -3.902700754e+00 -4.233860549e+00 3.04 -3.054142502e+00 -3.838802463e+00 -4.176477672e+00 3.06 -2.988287375e+00 -3.774260381e+00 -4.117524423e+00 3.08 -2.923223817e+00 -3.709247028e+00 -4.057241712e+00 3.10 -2.859015801e+00 -3.643920097e+00 -3.995850718e+00 3.12 -2.795719750e+00 -3.578423541e+00 -3.933553082e+00 3.14 -2.733385158e+00 -3.512888570e+00 -3.870396197e+00 3.16 -2.672055159e+00 -3.447434588e+00 -3.805807393e+00 3.18 -2.611767045e+00 -3.382170067e+00 -3.739685124e+00 3.20 -2.552552753e+00 -3.317193355e+00 -3.675444528e+00 3.22 -2.494439309e+00 -3.252593435e+00 -3.611129804e+00 3.24 -2.437449228e+00 -3.188450627e+00 -3.546809777e+00 3.26 -2.381600897e+00 -3.124837243e+00 -3.482590614e+00 3.28 -2.326908913e+00 -3.061818196e+00 -3.418568520e+00 3.30 -2.273384397e+00 -2.999451566e+00 -3.354830484e+00 3.32 -2.221035285e+00 -2.937789129e+00 -3.291454969e+00 3.34 -2.169866587e+00 -2.876876841e+00 -3.228512562e+00 3.36 -2.119880629e+00 -2.816755296e+00 -3.166066575e+00 3.38 -2.071077267e+00 -2.757460150e+00 -3.104173600e+00 3.40 -2.023454090e+00 -2.699022505e+00 -3.042884036e+00 3.42 -1.977006597e+00 -2.641469282e+00 -2.982242570e+00 3.44 -1.931728357e+00 -2.584823550e+00 -2.922288626e+00 3.46 -1.887611153e+00 -2.529104840e+00 -2.863056787e+00 3.48 -1.844645120e+00 -2.474329437e+00 -2.804577179e+00 3.50 -1.802818853e+00 -2.420510644e+00 -2.746875836e+00 3.52 -1.762119512e+00 -2.367659031e+00 -2.689975034e+00 3.54 -1.722532916e+00 -2.315782664e+00 -2.633893602e+00 3.56 -1.684043622e+00 -2.264887316e+00 -2.578647208e+00 3.58 -1.646634992e+00 -2.214976659e+00 -2.524248631e+00 3.60 -1.610288392e+00 -2.166052452e+00 -2.470708007e+00 3.62 -1.575003429e+00 -2.118114696e+00 -2.418033059e+00 3.64 -1.542875654e+00 -2.071161795e+00 -2.366229308e+00 3.66 -1.515994750e+00 -2.025190692e+00 -2.315300272e+00 3.68 -1.481277236e+00 -1.980196998e+00 -2.265247650e+00 3.70 -1.452377331e+00 -1.936175108e+00 -2.216071487e+00 3.72 -1.424053389e+00 -1.893118315e+00 -2.167770330e+00 3.74 -1.396284354e+00 -1.851018901e+00 -2.120341377e+00 3.76 -1.369049930e+00 -1.809868230e+00 -2.073780602e+00 3.78 -1.342330664e+00 -1.769656830e+00 -2.028082884e+00 3.80 -1.316108022e+00 -1.730374466e+00 -1.983242119e+00 3.82 -1.290364451e+00 -1.691968123e+00 -1.939251321e+00 3.84 -1.265083422e+00 -1.650745258e+00 -1.896102721e+00 3.86 -1.240249471e+00 -1.588882663e+00 -1.853787856e+00 3.88 -1.215848212e+00 -1.479019857e+00 -1.812297645e+00 3.90 -1.191866347e+00 -1.378743640e+00 -1.771622471e+00 3.92 -1.168291656e+00 -1.349352463e+00 -1.731752244e+00 3.94 -1.145106774e+00 -1.320716399e+00 -1.692676467e+00 3.96 -1.117046343e+00 -1.292821618e+00 -1.654384291e+00 3.98 -1.042396677e+00 -1.265653979e+00 -1.616864569e+00 4.00 -8.117583591e-01 -1.239199048e+00 -1.580105906e+00 4.02 -2.793652923e-01 -1.213442110e+00 -1.544096699e+00 4.04 -2.303059575e-01 -1.188368181e+00 -1.508825183e+00 4.06 -2.232505536e-01 -1.163962019e+00 -1.474279461e+00 4.08 -2.164070973e-01 -1.140208134e+00 -1.440447542e+00 4.10 -2.097694566e-01 -1.117090794e+00 -1.407317370e+00 4.12 -2.033316540e-01 -1.094594034e+00 -1.374876852e+00 4.14 -1.970878652e-01 -1.072701663e+00 -1.343113879e+00 4.16 -1.910324175e-01 -1.051397273e+00 -1.312016357e+00 4.18 -1.851597871e-01 -1.030664248e+00 -1.281572219e+00 4.20 -1.794645975e-01 -1.010485772e+00 -1.251769446e+00 4.22 -1.739416168e-01 -9.908448443e-01 -1.222596086e+00 4.24 -1.685857552e-01 -9.717242913e-01 -1.194040264e+00 4.26 -1.633920627e-01 -9.531067857e-01 -1.166090201e+00 4.28 -1.583557261e-01 -9.349748655e-01 -1.138734220e+00 4.30 -1.534720665e-01 -9.173109590e-01 -1.111960760e+00 4.32 -1.487365363e-01 -9.000974124e-01 -1.085758382e+00 4.34 -1.441447167e-01 -8.833165224e-01 -1.060115781e+00 4.36 -1.396923143e-01 -8.669505736e-01 -1.035021790e+00 4.38 -1.353751589e-01 -8.509818802e-01 -1.010465388e+00 4.40 -1.311891999e-01 -8.353928329e-01 -9.864357037e-01 4.42 -1.267993993e-01 -8.186276032e-01 -9.609846926e-01 4.44 -1.180865870e-01 -7.810795339e-01 -9.095918157e-01 4.46 -9.503348527e-02 -6.685649221e-01 -7.666517005e-01 4.48 -4.803548590e-02 -3.904391738e-01 -4.342305281e-01 4.50 -3.772205926e-23 -3.640857769e-22 -3.231084131e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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