# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr2 # composition = AuSi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.564924880e+02 2.564924880e+02 nan nan 0.86 nan nan nan nan 2.345984697e+02 2.345984697e+02 nan nan 0.88 nan nan nan nan 2.150667325e+02 2.150667325e+02 nan nan 0.90 nan nan nan nan 1.976804649e+02 1.976804649e+02 nan nan 0.92 nan nan nan nan 1.819395838e+02 1.819395838e+02 nan nan 0.94 2.722807759e+02 2.722807759e+02 nan nan 1.678100627e+02 1.678100627e+02 nan nan 0.96 2.499675457e+02 2.499675457e+02 nan nan 1.548388735e+02 1.548388735e+02 nan nan 0.98 2.298376354e+02 2.298376354e+02 nan nan 1.429155520e+02 1.429155520e+02 nan nan 1.00 2.117289834e+02 2.117289834e+02 nan nan 1.319829715e+02 1.319829715e+02 nan nan 1.02 1.952855177e+02 1.952855177e+02 nan nan 1.220027025e+02 1.220027025e+02 nan nan 1.04 1.805274901e+02 1.805274901e+02 nan nan 1.128856325e+02 1.128856325e+02 nan nan 1.06 1.670906013e+02 1.670906013e+02 nan nan 1.045554135e+02 1.045554135e+02 nan nan 1.08 1.548323762e+02 1.548323762e+02 2.175154515e+02 2.175154515e+02 9.663561424e+01 9.663561424e+01 2.346793756e+02 2.346793756e+02 1.10 1.436561456e+02 1.436561456e+02 2.012178562e+02 2.012178562e+02 8.961066257e+01 8.961066257e+01 2.170642665e+02 2.170642665e+02 1.12 1.334647158e+02 1.334647158e+02 1.862620106e+02 1.862620106e+02 8.305344681e+01 8.305344681e+01 2.008420265e+02 2.008420265e+02 1.14 1.241395294e+02 1.241395294e+02 1.725248400e+02 1.725248400e+02 7.692390593e+01 7.692390593e+01 1.859363994e+02 1.859363994e+02 1.16 1.156079513e+02 1.156079513e+02 1.598759097e+02 1.598759097e+02 7.119160908e+01 7.119160908e+01 1.722772828e+02 1.722772828e+02 1.18 1.078340587e+02 1.078340587e+02 1.481890456e+02 1.481890456e+02 6.583543581e+01 6.583543581e+01 1.598187367e+02 1.598187367e+02 1.20 1.007269019e+02 1.007269019e+02 1.374246061e+02 1.374246061e+02 6.086271337e+01 6.086271337e+01 1.483678759e+02 1.483678759e+02 1.22 9.420682421e+01 9.420682421e+01 1.275420601e+02 1.275420601e+02 5.628594625e+01 5.628594625e+01 1.380272886e+02 1.380272886e+02 1.24 8.797897444e+01 8.797897444e+01 1.184756481e+02 1.184756481e+02 5.209829728e+01 5.209829728e+01 1.285668699e+02 1.285668699e+02 1.26 8.230824734e+01 8.230824734e+01 1.102068493e+02 1.102068493e+02 4.830086380e+01 4.830086380e+01 1.199027398e+02 1.199027398e+02 1.28 7.705373820e+01 7.705373820e+01 1.026958966e+02 1.026958966e+02 4.488713754e+01 4.488713754e+01 1.119809202e+02 1.119809202e+02 1.30 7.210562537e+01 7.210562537e+01 9.587674680e+01 9.587674680e+01 4.183974778e+01 4.183974778e+01 1.046744474e+02 1.046744474e+02 1.32 6.742945847e+01 6.742945847e+01 8.967743602e+01 8.967743602e+01 3.912759637e+01 3.912759637e+01 9.799581617e+01 9.799581617e+01 1.34 6.299289807e+01 6.299289807e+01 8.405863905e+01 8.405863905e+01 3.672835838e+01 3.672835838e+01 9.181209572e+01 9.181209572e+01 1.36 5.878086880e+01 5.878086880e+01 7.896092375e+01 7.896092375e+01 3.461204197e+01 3.461204197e+01 8.609425731e+01 8.609425731e+01 1.38 5.481021147e+01 5.481021147e+01 7.431247721e+01 7.431247721e+01 3.273964871e+01 3.273964871e+01 8.079930620e+01 8.079930620e+01 1.40 5.109518335e+01 5.109518335e+01 7.004155899e+01 7.004155899e+01 3.106644613e+01 3.106644613e+01 7.593878507e+01 7.593878507e+01 1.42 4.765127250e+01 4.765127250e+01 6.611985342e+01 6.611985342e+01 2.956949358e+01 2.956949358e+01 7.148286894e+01 7.148286894e+01 1.44 4.448907565e+01 4.448907565e+01 6.252074828e+01 6.252074828e+01 2.822921384e+01 2.822921384e+01 6.739419652e+01 6.739419652e+01 1.46 4.161068727e+01 4.161068727e+01 5.921272641e+01 5.921272641e+01 2.703677862e+01 2.703677862e+01 6.363131566e+01 6.363131566e+01 1.48 3.899386630e+01 3.899386630e+01 5.615877463e+01 5.615877463e+01 2.597764528e+01 2.597764528e+01 6.017335055e+01 6.017335055e+01 1.50 3.661233148e+01 3.661233148e+01 5.332511710e+01 5.332511710e+01 2.503138420e+01 2.503138420e+01 5.699152930e+01 5.699152930e+01 1.52 3.444195362e+01 3.444195362e+01 5.052261214e+01 5.052261214e+01 2.418346040e+01 2.418346040e+01 5.406685062e+01 5.406685062e+01 1.54 3.247806138e+01 3.247806138e+01 4.806750373e+01 4.806750373e+01 2.342670048e+01 2.342670048e+01 5.136379613e+01 5.136379613e+01 1.56 3.070642860e+01 3.070642860e+01 4.574511307e+01 4.574511307e+01 2.274979353e+01 2.274979353e+01 4.886803196e+01 4.886803196e+01 1.58 2.911581359e+01 2.911581359e+01 4.354991630e+01 4.354991630e+01 2.214696064e+01 2.214696064e+01 4.658340395e+01 4.658340395e+01 1.60 2.769186724e+01 2.769186724e+01 4.146549581e+01 4.146549581e+01 2.160759598e+01 2.160759598e+01 4.448768286e+01 4.448768286e+01 1.62 2.641571264e+01 2.641571264e+01 3.947486443e+01 3.947486443e+01 2.112038514e+01 2.112038514e+01 4.256136723e+01 4.256136723e+01 1.64 2.526795066e+01 2.526795066e+01 3.757003353e+01 3.757003353e+01 2.067516324e+01 2.067516324e+01 4.078397564e+01 4.078397564e+01 1.66 2.422852664e+01 2.422852664e+01 3.575593261e+01 3.575593261e+01 2.026698489e+01 2.026698489e+01 3.913452541e+01 3.913452541e+01 1.68 2.328897326e+01 2.328897326e+01 3.403730497e+01 3.403730497e+01 1.989197215e+01 1.989197215e+01 3.762080688e+01 3.762080688e+01 1.70 2.244229356e+01 2.244229356e+01 3.241668879e+01 3.241668879e+01 1.901439221e+01 1.901439221e+01 3.608435626e+01 3.608435626e+01 1.72 2.167806776e+01 2.167806776e+01 3.090208721e+01 3.090208721e+01 1.638057190e+01 1.638057190e+01 3.474700256e+01 3.474700256e+01 1.74 2.099273269e+01 2.099273269e+01 2.949696282e+01 2.949696282e+01 1.388818542e+01 1.388818542e+01 3.346005231e+01 3.346005231e+01 1.76 2.027055392e+01 2.027055392e+01 2.804593966e+01 2.804593966e+01 1.144664805e+01 1.144664805e+01 3.207267914e+01 3.207267914e+01 1.78 1.969644454e+01 1.969644454e+01 2.679562889e+01 2.679562889e+01 9.421510118e+00 9.421510118e+00 3.084363265e+01 3.084363265e+01 1.80 1.915283685e+01 1.915283685e+01 2.558648200e+01 2.558648200e+01 7.663264048e+00 7.663264048e+00 2.961338159e+01 2.961338159e+01 1.82 1.863682236e+01 1.863682236e+01 2.441765037e+01 2.441765037e+01 6.170181258e+00 6.170181258e+00 2.838101660e+01 2.838101660e+01 1.84 1.814407101e+01 1.814407101e+01 2.329945254e+01 2.329945254e+01 4.878050064e+00 4.878050064e+00 2.715482113e+01 2.715482113e+01 1.86 1.766992889e+01 1.766992889e+01 2.223524178e+01 2.223524178e+01 3.747233242e+00 3.747233242e+00 2.594390965e+01 2.594390965e+01 1.88 1.721205568e+01 1.721205568e+01 2.122394411e+01 2.122394411e+01 2.754961354e+00 2.754961354e+00 2.475682249e+01 2.475682249e+01 1.90 1.677648000e+01 1.677648000e+01 2.026523590e+01 2.026523590e+01 1.879146745e+00 1.879146745e+00 2.360950833e+01 2.360950833e+01 1.92 1.636483839e+01 1.636483839e+01 1.936089180e+01 1.936089180e+01 1.100234714e+00 1.100234714e+00 2.251038200e+01 2.251038200e+01 1.94 1.595906855e+01 1.595906855e+01 1.851224621e+01 1.851224621e+01 4.033466430e-01 4.033466430e-01 2.146458928e+01 2.146458928e+01 1.96 1.389763312e+01 1.389763312e+01 1.771963939e+01 1.771963939e+01 -2.219261716e-01 -2.219261716e-01 2.047411280e+01 2.047411280e+01 1.98 1.186065765e+01 1.186065765e+01 1.698466682e+01 1.698466682e+01 -7.814410665e-01 -7.814410665e-01 1.954347706e+01 1.954347706e+01 2.00 9.772674591e+00 9.772674591e+00 1.630697533e+01 1.630697533e+01 -1.273728124e+00 -1.273728124e+00 1.867602319e+01 1.867602319e+01 2.02 7.866234446e+00 7.866234446e+00 1.568577045e+01 1.568577045e+01 -1.696732859e+00 -1.696732859e+00 1.786870015e+01 1.786870015e+01 2.04 6.175690395e+00 6.175690395e+00 1.512052232e+01 1.512052232e+01 -2.053189173e+00 -2.053189173e+00 1.712625300e+01 1.712625300e+01 2.06 4.719600082e+00 4.719600082e+00 1.461089938e+01 1.461089938e+01 -2.348796972e+00 -2.348796972e+00 1.645113037e+01 1.645113037e+01 2.08 3.477106106e+00 3.477106106e+00 1.363722102e+01 1.363722102e+01 -2.593697170e+00 -2.593697170e+00 1.583970882e+01 1.583970882e+01 2.10 2.379272911e+00 2.379272911e+00 1.184341633e+01 1.184341633e+01 -2.806118049e+00 -2.806118049e+00 1.528949496e+01 1.528949496e+01 2.12 1.404774235e+00 1.404774235e+00 1.032194753e+01 1.032194753e+01 -3.036896031e+00 -3.036896031e+00 1.479848690e+01 1.479848690e+01 2.14 5.420941686e-01 5.420941686e-01 8.958179736e+00 8.958179736e+00 -3.258925908e+00 -3.258925908e+00 1.371883964e+01 1.371883964e+01 2.16 -2.160509198e-01 -2.160509198e-01 7.667078999e+00 7.667078999e+00 -3.452744999e+00 -3.452744999e+00 1.214612984e+01 1.214612984e+01 2.18 -8.769053306e-01 -8.769053306e-01 6.546232646e+00 6.546232646e+00 -3.614474719e+00 -3.614474719e+00 1.056544604e+01 1.056544604e+01 2.20 -1.449138414e+00 -1.449138414e+00 5.570927496e+00 5.570927496e+00 -3.750592056e+00 -3.750592056e+00 9.111930468e+00 9.111930468e+00 2.22 -1.941930818e+00 -1.941930818e+00 4.720762037e+00 4.720762037e+00 -3.865689022e+00 -3.865689022e+00 7.777405936e+00 7.777405936e+00 2.24 -2.363985619e+00 -2.363985619e+00 3.977155379e+00 3.977155379e+00 -3.961881163e+00 -3.961881163e+00 6.554477988e+00 6.554477988e+00 2.26 -2.723728626e+00 -2.723728626e+00 3.317292556e+00 3.317292556e+00 -4.039720816e+00 -4.039720816e+00 5.436220697e+00 5.436220697e+00 2.28 -3.029657898e+00 -3.029657898e+00 2.716982775e+00 2.716982775e+00 -4.099936243e+00 -4.099936243e+00 4.417222586e+00 4.417222586e+00 2.30 -3.289200245e+00 -3.289200245e+00 2.154663222e+00 2.154663222e+00 -4.143663799e+00 -4.143663799e+00 3.475233066e+00 3.475233066e+00 2.32 -3.507699224e+00 -3.507699224e+00 1.611554425e+00 1.611554425e+00 -4.173245171e+00 -4.173245171e+00 2.613527685e+00 2.613527685e+00 2.34 -3.687409518e+00 -3.687409518e+00 1.069671057e+00 1.069671057e+00 -4.191361436e+00 -4.191361436e+00 1.832157352e+00 1.832157352e+00 2.36 -3.830131105e+00 -3.830131105e+00 5.164174047e-01 5.164174047e-01 -4.200235350e+00 -4.200235350e+00 1.131670097e+00 1.131670097e+00 2.38 -3.940136642e+00 -3.940136642e+00 -3.864072710e-02 -3.864072710e-02 -4.201526316e+00 -4.201526316e+00 5.099958643e-01 5.099958643e-01 2.40 -4.025046112e+00 -4.025046112e+00 -5.788670686e-01 -5.788670686e-01 -4.196831661e+00 -4.196831661e+00 -5.361292955e-02 -5.361292955e-02 2.42 -4.092856233e+00 -4.092856233e+00 -1.089774517e+00 -1.089774517e+00 -4.187607897e+00 -4.187607897e+00 -5.641986925e-01 -5.641986925e-01 2.44 -4.143555449e+00 -4.143555449e+00 -1.559799495e+00 -1.559799495e+00 -4.175076934e+00 -4.175076934e+00 -1.024738323e+00 -1.024738323e+00 2.46 -4.172398515e+00 -4.172398515e+00 -1.980803546e+00 -1.980803546e+00 -4.160161398e+00 -4.160161398e+00 -1.438498159e+00 -1.438498159e+00 2.48 -4.180352037e+00 -4.180352037e+00 -2.357810609e+00 -2.357810609e+00 -4.142902605e+00 -4.142902605e+00 -1.809823612e+00 -1.809823612e+00 2.50 -4.201449114e+00 -4.201449114e+00 -2.701752715e+00 -2.701752715e+00 -4.122661347e+00 -4.122661347e+00 -2.143075312e+00 -2.143075312e+00 2.52 -4.225287305e+00 -4.225287305e+00 -3.009231693e+00 -3.009231693e+00 -4.099230413e+00 -4.099230413e+00 -2.442256649e+00 -2.442256649e+00 2.54 -4.244219569e+00 -4.244219569e+00 -3.278107688e+00 -3.278107688e+00 -4.072126636e+00 -4.072126636e+00 -2.711449312e+00 -2.711449312e+00 2.56 -4.253239726e+00 -4.253239726e+00 -3.505368624e+00 -3.505368624e+00 -4.040596844e+00 -4.040596844e+00 -2.953719109e+00 -2.953719109e+00 2.58 -4.250649190e+00 -4.250649190e+00 -3.688219840e+00 -3.688219840e+00 -4.004000306e+00 -4.004000306e+00 -3.170764081e+00 -3.170764081e+00 2.60 -4.237291688e+00 -4.237291688e+00 -3.828376674e+00 -3.828376674e+00 -3.962266264e+00 -3.962266264e+00 -3.361623369e+00 -3.361623369e+00 2.62 -4.215331717e+00 -4.215331717e+00 -3.932115912e+00 -3.932115912e+00 -3.915915328e+00 -3.915915328e+00 -3.523505178e+00 -3.523505178e+00 2.64 -4.186611781e+00 -4.186611781e+00 -4.005536504e+00 -4.005536504e+00 -3.865857679e+00 -3.865857679e+00 -3.655961062e+00 -3.655961062e+00 2.66 -4.152749099e+00 -4.152749099e+00 -4.049753391e+00 -4.049753391e+00 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