# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Samolyuk-G-D-Beland-L-K-Stocks-G-M-Stoller-R-E--Ni-Pd # implementation = 2016--Samolyuk-G-D--Ni-Pd--LAMMPS--ipr1 # composition = NiPd # 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 nan nan nan nan 0.86 nan nan nan nan 5.511375929e+02 5.511375929e+02 nan nan 0.88 nan nan nan nan 4.972448248e+02 4.972448248e+02 nan nan 0.90 nan nan nan nan 4.509243042e+02 4.509243042e+02 nan nan 0.92 nan nan nan nan 4.112437022e+02 4.112437022e+02 nan nan 0.94 nan nan nan nan 3.772338153e+02 3.772338153e+02 nan nan 0.96 4.896546115e+02 4.896546115e+02 nan nan 3.479877960e+02 3.479877960e+02 nan nan 0.98 4.468523827e+02 4.468523827e+02 nan nan 3.226802579e+02 3.226802579e+02 nan nan 1.00 4.093533086e+02 4.093533086e+02 nan nan 3.005720116e+02 3.005720116e+02 nan nan 1.02 3.761090566e+02 3.761090566e+02 nan nan 2.810488680e+02 2.810488680e+02 nan nan 1.04 3.466209375e+02 3.466209375e+02 nan nan 2.628241758e+02 2.628241758e+02 nan nan 1.06 3.205193339e+02 3.205193339e+02 nan nan 2.445703062e+02 2.445703062e+02 nan nan 1.08 2.973960750e+02 2.973960750e+02 nan nan 2.265451269e+02 2.265451269e+02 nan nan 1.10 2.768994615e+02 2.768994615e+02 3.512618059e+02 3.512618059e+02 2.090153825e+02 2.090153825e+02 3.839023363e+02 3.839023363e+02 1.12 2.587204124e+02 2.587204124e+02 3.233725598e+02 3.233725598e+02 1.921770159e+02 1.921770159e+02 3.520660761e+02 3.520660761e+02 1.14 2.425573965e+02 2.425573965e+02 2.990054142e+02 2.990054142e+02 1.761842651e+02 1.761842651e+02 3.240321105e+02 3.240321105e+02 1.16 2.281749462e+02 2.281749462e+02 2.777425789e+02 2.777425789e+02 1.611496882e+02 1.611496882e+02 2.993961706e+02 2.993961706e+02 1.18 2.153787033e+02 2.153787033e+02 2.591986588e+02 2.591986588e+02 1.471390567e+02 1.471390567e+02 2.778027735e+02 2.778027735e+02 1.20 2.029898573e+02 2.029898573e+02 2.430186956e+02 2.430186956e+02 1.341739817e+02 1.341739817e+02 2.589465734e+02 2.589465734e+02 1.22 1.905097054e+02 1.905097054e+02 2.288850276e+02 2.288850276e+02 1.222399857e+02 1.222399857e+02 2.425487432e+02 2.425487432e+02 1.24 1.782126557e+02 1.782126557e+02 2.165466948e+02 2.165466948e+02 1.113004237e+02 1.113004237e+02 2.283345959e+02 2.283345959e+02 1.26 1.662680686e+02 1.662680686e+02 2.058033048e+02 2.058033048e+02 1.013093247e+02 1.013093247e+02 2.160160053e+02 2.160160053e+02 1.28 1.547797133e+02 1.547797133e+02 1.964682315e+02 1.964682315e+02 9.221529665e+01 9.221529665e+01 2.053579518e+02 2.053579518e+02 1.30 1.438035474e+02 1.438035474e+02 1.877391097e+02 1.877391097e+02 8.395106753e+01 8.395106753e+01 1.961330012e+02 1.961330012e+02 1.32 1.333706787e+02 1.333706787e+02 1.785204126e+02 1.785204126e+02 7.641659117e+01 7.641659117e+01 1.876107383e+02 1.876107383e+02 1.34 1.234911437e+02 1.234911437e+02 1.689424691e+02 1.689424691e+02 6.954480733e+01 6.954480733e+01 1.789066916e+02 1.789066916e+02 1.36 1.141595942e+02 1.141595942e+02 1.592435540e+02 1.592435540e+02 6.328009354e+01 6.328009354e+01 1.698194621e+02 1.698194621e+02 1.38 1.053608656e+02 1.053608656e+02 1.495947592e+02 1.495947592e+02 5.756655531e+01 5.756655531e+01 1.605380940e+02 1.605380940e+02 1.40 9.707046359e+01 9.707046359e+01 1.401077303e+02 1.401077303e+02 5.234648666e+01 5.234648666e+01 1.512188996e+02 1.512188996e+02 1.42 8.926251825e+01 8.926251825e+01 1.308594969e+02 1.308594969e+02 4.756558011e+01 4.756558011e+01 1.419765320e+02 1.419765320e+02 1.44 8.193265279e+01 8.193265279e+01 1.219302302e+02 1.219302302e+02 4.318778417e+01 4.318778417e+01 1.329116431e+02 1.329116431e+02 1.46 7.507700146e+01 7.507700146e+01 1.133819823e+02 1.133819823e+02 3.918220154e+01 3.918220154e+01 1.241000161e+02 1.241000161e+02 1.48 6.868417611e+01 6.868417611e+01 1.052490424e+02 1.052490424e+02 3.551827366e+01 3.551827366e+01 1.156021022e+02 1.156021022e+02 1.50 6.273260716e+01 6.273260716e+01 9.754377571e+01 9.754377571e+01 3.216668513e+01 3.216668513e+01 1.074646956e+02 1.074646956e+02 1.52 5.718023713e+01 5.718023713e+01 9.026085717e+01 9.026085717e+01 2.909685735e+01 2.909685735e+01 9.971741218e+01 9.971741218e+01 1.54 5.201554347e+01 5.201554347e+01 8.338553249e+01 8.338553249e+01 2.627912132e+01 2.627912132e+01 9.237776323e+01 9.237776323e+01 1.56 4.722692640e+01 4.722692640e+01 7.690653633e+01 7.690653633e+01 2.369313181e+01 2.369313181e+01 8.545136269e+01 8.545136269e+01 1.58 4.280122567e+01 4.280122567e+01 7.080861883e+01 7.080861883e+01 2.131930705e+01 2.131930705e+01 7.893282571e+01 7.893282571e+01 1.60 3.872258198e+01 3.872258198e+01 6.507744775e+01 6.507744775e+01 1.914017118e+01 1.914017118e+01 7.281614504e+01 7.281614504e+01 1.62 3.497383066e+01 3.497383066e+01 5.970081185e+01 5.970081185e+01 1.714140480e+01 1.714140480e+01 6.709071089e+01 6.709071089e+01 1.64 3.153637478e+01 3.153637478e+01 5.466801512e+01 5.466801512e+01 1.531070225e+01 1.531070225e+01 6.174030896e+01 6.174030896e+01 1.66 2.839012354e+01 2.839012354e+01 4.996926541e+01 4.996926541e+01 1.363649430e+01 1.363649430e+01 5.674472617e+01 5.674472617e+01 1.68 2.551412253e+01 2.551412253e+01 4.559466206e+01 4.559466206e+01 1.210546116e+01 1.210546116e+01 5.208189149e+01 5.208189149e+01 1.70 2.288767362e+01 2.288767362e+01 4.153289224e+01 4.153289224e+01 1.070697328e+01 1.070697328e+01 4.772951544e+01 4.772951544e+01 1.72 2.049139901e+01 2.049139901e+01 3.776994270e+01 3.776994270e+01 9.431081194e+00 9.431081194e+00 4.366724643e+01 4.366724643e+01 1.74 1.830618651e+01 1.830618651e+01 3.428945613e+01 3.428945613e+01 8.268100857e+00 8.268100857e+00 3.987703418e+01 3.987703418e+01 1.76 1.631212936e+01 1.631212936e+01 3.107456935e+01 3.107456935e+01 7.209332552e+00 7.209332552e+00 3.634162605e+01 3.634162605e+01 1.78 1.449151469e+01 1.449151469e+01 2.810873884e+01 2.810873884e+01 6.246792654e+00 6.246792654e+00 3.304706625e+01 3.304706625e+01 1.80 1.283251700e+01 1.283251700e+01 2.537517837e+01 2.537517837e+01 5.371819807e+00 5.371819807e+00 2.998132701e+01 2.998132701e+01 1.82 1.132142367e+01 1.132142367e+01 2.285795696e+01 2.285795696e+01 4.573911172e+00 4.573911172e+00 2.713363595e+01 2.713363595e+01 1.84 9.945436966e+00 9.945436966e+00 2.053397164e+01 2.053397164e+01 3.842692035e+00 3.842692035e+00 2.449298629e+01 2.449298629e+01 1.86 8.693046096e+00 8.693046096e+00 1.838412143e+01 1.838412143e+01 3.168901805e+00 3.168901805e+00 2.204867222e+01 2.204867222e+01 1.88 7.553631125e+00 7.553631125e+00 1.639796434e+01 1.639796434e+01 2.544673140e+00 2.544673140e+00 1.978991685e+01 1.978991685e+01 1.90 6.517124296e+00 6.517124296e+00 1.456554547e+01 1.456554547e+01 1.963311221e+00 1.963311221e+00 1.770521544e+01 1.770521544e+01 1.92 5.573500875e+00 5.573500875e+00 1.287662488e+01 1.287662488e+01 1.430154654e+00 1.430154654e+00 1.578246765e+01 1.578246765e+01 1.94 4.711956674e+00 4.711956674e+00 1.132096566e+01 1.132096566e+01 9.499163987e-01 9.499163987e-01 1.400939771e+01 1.400939771e+01 1.96 3.923772451e+00 3.923772451e+00 9.888417335e+00 9.888417335e+00 5.170144841e-01 5.170144841e-01 1.237408159e+01 1.237408159e+01 1.98 3.200446885e+00 3.200446885e+00 8.568881840e+00 8.568881840e+00 1.263926280e-01 1.263926280e-01 1.086507588e+01 1.086507588e+01 2.00 2.533922965e+00 2.533922965e+00 7.351959419e+00 7.351959419e+00 -2.269467246e-01 -2.269467246e-01 9.471172050e+00 9.471172050e+00 2.02 1.917450990e+00 1.917450990e+00 6.228033592e+00 6.228033592e+00 -5.474242487e-01 -5.474242487e-01 8.182319976e+00 8.182319976e+00 2.04 1.347572483e+00 1.347572483e+00 5.190927191e+00 5.190927191e+00 -8.376452732e-01 -8.376452732e-01 6.989671435e+00 6.989671435e+00 2.06 8.212511506e-01 8.212511506e-01 4.235343411e+00 4.235343411e+00 -1.099810903e+00 -1.099810903e+00 5.882927193e+00 5.882927193e+00 2.08 3.333083383e-01 3.333083383e-01 3.356093310e+00 3.356093310e+00 -1.336159330e+00 -1.336159330e+00 4.857944168e+00 4.857944168e+00 2.10 -1.223821518e-01 -1.223821518e-01 2.548279944e+00 2.548279944e+00 -1.548858732e+00 -1.548858732e+00 3.910779007e+00 3.910779007e+00 2.12 -5.511771364e-01 -5.511771364e-01 1.806410454e+00 1.806410454e+00 -1.739875628e+00 -1.739875628e+00 3.037407147e+00 3.037407147e+00 2.14 -9.574841185e-01 -9.574841185e-01 1.125245546e+00 1.125245546e+00 -1.910824418e+00 -1.910824418e+00 2.234055113e+00 2.234055113e+00 2.16 -1.344502222e+00 -1.344502222e+00 5.013441630e-01 5.013441630e-01 -2.063149297e+00 -2.063149297e+00 1.497217543e+00 1.497217543e+00 2.18 -1.697391585e+00 -1.697391585e+00 -6.859677116e-02 -6.859677116e-02 -2.198587415e+00 -2.198587415e+00 8.235913451e-01 8.235913451e-01 2.20 -2.009613497e+00 -2.009613497e+00 -5.867604629e-01 -5.867604629e-01 -2.318903060e+00 -2.318903060e+00 2.098033823e-01 2.098033823e-01 2.22 -2.284163942e+00 -2.284163942e+00 -1.057448280e+00 -1.057448280e+00 -2.425712534e+00 -2.425712534e+00 -3.488479304e-01 -3.488479304e-01 2.24 -2.524037664e+00 -2.524037664e+00 -1.487012583e+00 -1.487012583e+00 -2.520322783e+00 -2.520322783e+00 -8.584031544e-01 -8.584031544e-01 2.26 -2.732111681e+00 -2.732111681e+00 -1.881228506e+00 -1.881228506e+00 -2.603561305e+00 -2.603561305e+00 -1.325248525e+00 -1.325248525e+00 2.28 -2.911150777e+00 -2.911150777e+00 -2.244934948e+00 -2.244934948e+00 -2.675707241e+00 -2.675707241e+00 -1.755119639e+00 -1.755119639e+00 2.30 -3.064072381e+00 -3.064072381e+00 -2.582671790e+00 -2.582671790e+00 -2.737132653e+00 -2.737132653e+00 -2.153082700e+00 -2.153082700e+00 2.32 -3.193839289e+00 -3.193839289e+00 -2.893599359e+00 -2.893599359e+00 -2.788175716e+00 -2.788175716e+00 -2.522154903e+00 -2.522154903e+00 2.34 -3.303238991e+00 -3.303238991e+00 -3.161995282e+00 -3.161995282e+00 -2.829018457e+00 -2.829018457e+00 -2.847873693e+00 -2.847873693e+00 2.36 -3.394616980e+00 -3.394616980e+00 -3.389258542e+00 -3.389258542e+00 -2.859848286e+00 -2.859848286e+00 -3.128186760e+00 -3.128186760e+00 2.38 -3.469683924e+00 -3.469683924e+00 -3.578707232e+00 -3.578707232e+00 -2.880932396e+00 -2.880932396e+00 -3.366793602e+00 -3.366793602e+00 2.40 -3.529776861e+00 -3.529776861e+00 -3.733688799e+00 -3.733688799e+00 -2.892678788e+00 -2.892678788e+00 -3.567372606e+00 -3.567372606e+00 2.42 -3.576099473e+00 -3.576099473e+00 -3.857681094e+00 -3.857681094e+00 -2.895688536e+00 -2.895688536e+00 -3.733626089e+00 -3.733626089e+00 2.44 -3.609781973e+00 -3.609781973e+00 -3.954346118e+00 -3.954346118e+00 -2.890770212e+00 -2.890770212e+00 -3.868455704e+00 -3.868455704e+00 2.46 -3.631918221e+00 -3.631918221e+00 -4.027396814e+00 -4.027396814e+00 -2.878890409e+00 -2.878890409e+00 -3.975130826e+00 -3.975130826e+00 2.48 -3.643583059e+00 -3.643583059e+00 -4.080310796e+00 -4.080310796e+00 -2.861076125e+00 -2.861076125e+00 -4.057044989e+00 -4.057044989e+00 2.50 -3.645816153e+00 -3.645816153e+00 -4.116062819e+00 -4.116062819e+00 -2.838290470e+00 -2.838290470e+00 -4.117527108e+00 -4.117527108e+00 2.52 -3.640638336e+00 -3.640638336e+00 -4.138640350e+00 -4.138640350e+00 -2.812026793e+00 -2.812026793e+00 -4.161068971e+00 -4.161068971e+00 2.54 -3.629810896e+00 -3.629810896e+00 -4.151241036e+00 -4.151241036e+00 -2.783377745e+00 -2.783377745e+00 -4.191606148e+00 -4.191606148e+00 2.56 -3.613761573e+00 -3.613761573e+00 -4.154917831e+00 -4.154917831e+00 -2.752287863e+00 -2.752287863e+00 -4.210876516e+00 -4.210876516e+00 2.58 -3.592855335e+00 -3.592855335e+00 -4.150652472e+00 -4.150652472e+00 -2.718765504e+00 -2.718765504e+00 -4.220261632e+00 -4.220261632e+00 2.60 -3.567341786e+00 -3.567341786e+00 -4.139351332e+00 -4.139351332e+00 -2.682913013e+00 -2.682913013e+00 -4.220898917e+00 -4.220898917e+00 2.62 -3.537282135e+00 -3.537282135e+00 -4.121766533e+00 -4.121766533e+00 -2.644860331e+00 -2.644860331e+00 -4.213858566e+00 -4.213858566e+00 2.64 -3.502761017e+00 -3.502761017e+00 -4.098515603e+00 -4.098515603e+00 -2.604763116e+00 -2.604763116e+00 -4.200112395e+00 -4.200112395e+00 2.66 -3.464173135e+00 -3.464173135e+00 -4.070101954e+00 -4.070101954e+00 -2.562795258e+00 -2.562795258e+00 -4.180510663e+00 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