# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-Y-Ashcraft-R-Mendelev-M-I-et-al--Ni-Nb # implementation = 2016--Zhang-Y--Ni-Nb--LAMMPS--ipr1 # composition = NbNi # 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 nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan 4.584740157e+04 4.584740157e+04 nan nan 0.92 nan nan nan nan 4.192017134e+04 4.192017134e+04 nan nan 0.94 nan nan nan nan 3.832317153e+04 3.832317153e+04 nan nan 0.96 nan nan nan nan 3.502268964e+04 3.502268964e+04 nan nan 0.98 nan nan nan nan 3.198882891e+04 3.198882891e+04 nan nan 1.00 nan nan nan nan 2.919507472e+04 2.919507472e+04 nan nan 1.02 4.925842416e+04 4.925842416e+04 nan nan 2.661804906e+04 2.661804906e+04 nan nan 1.04 4.557967033e+04 4.557967033e+04 nan nan 2.423724669e+04 2.423724669e+04 nan nan 1.06 4.217547142e+04 4.217547142e+04 nan nan 2.203452770e+04 2.203452770e+04 nan nan 1.08 3.902063986e+04 3.902063986e+04 nan nan 1.999375676e+04 1.999375676e+04 nan nan 1.10 3.609253317e+04 3.609253317e+04 nan nan 1.810043582e+04 1.810043582e+04 nan nan 1.12 3.337087334e+04 3.337087334e+04 nan nan 1.634149084e+04 1.634149084e+04 nan nan 1.14 3.083789750e+04 3.083789750e+04 nan nan 1.470518952e+04 1.470518952e+04 nan nan 1.16 2.847792136e+04 2.847792136e+04 4.162905726e+04 4.162905726e+04 1.318118537e+04 1.318118537e+04 4.464300750e+04 4.464300750e+04 1.18 2.627682943e+04 2.627682943e+04 3.876294168e+04 3.876294168e+04 1.176026736e+04 1.176026736e+04 4.162534779e+04 4.162534779e+04 1.20 2.422184418e+04 2.422184418e+04 3.608654842e+04 3.608654842e+04 1.043407853e+04 1.043407853e+04 3.880671631e+04 3.880671631e+04 1.22 2.230133894e+04 2.230133894e+04 3.358464532e+04 3.358464532e+04 9.194961574e+03 9.194961574e+03 3.617127894e+04 3.617127894e+04 1.24 2.050465595e+04 2.050465595e+04 3.124342505e+04 3.124342505e+04 8.035984298e+03 8.035984298e+03 3.370470469e+04 3.370470469e+04 1.26 1.882191123e+04 1.882191123e+04 2.905020250e+04 2.905020250e+04 6.950780792e+03 6.950780792e+03 3.139390088e+04 3.139390088e+04 1.28 1.724400603e+04 1.724400603e+04 2.699337230e+04 2.699337230e+04 5.933502600e+03 5.933502600e+03 2.922688183e+04 2.922688183e+04 1.30 1.576267273e+04 1.576267273e+04 2.506235605e+04 2.506235605e+04 4.990330793e+03 4.990330793e+03 2.719268164e+04 2.719268164e+04 1.32 1.437049642e+04 1.437049642e+04 2.324746122e+04 2.324746122e+04 4.198766149e+03 4.198766149e+03 2.528130637e+04 2.528130637e+04 1.34 1.306085530e+04 1.306085530e+04 2.153987275e+04 2.153987275e+04 3.545793140e+03 3.545793140e+03 2.348365053e+04 2.348365053e+04 1.36 1.182776176e+04 1.182776176e+04 1.993169370e+04 1.993169370e+04 3.003238535e+03 3.003238535e+03 2.179144468e+04 2.179144468e+04 1.38 1.066576243e+04 1.066576243e+04 1.841592252e+04 1.841592252e+04 2.549087738e+03 2.549087738e+03 2.019712575e+04 2.019712575e+04 1.40 9.569833089e+03 9.569833089e+03 1.698618847e+04 1.698618847e+04 2.166037454e+03 2.166037454e+03 1.869372861e+04 1.869372861e+04 1.42 8.535415401e+03 8.535415401e+03 1.563662377e+04 1.563662377e+04 1.840441069e+03 1.840441069e+03 1.727489269e+04 1.727489269e+04 1.44 7.558366042e+03 7.558366042e+03 1.436184256e+04 1.436184256e+04 1.561504701e+03 1.561504701e+03 1.593478773e+04 1.593478773e+04 1.46 6.634938246e+03 6.634938246e+03 1.315690798e+04 1.315690798e+04 1.320632693e+03 1.320632693e+03 1.466805528e+04 1.466805528e+04 1.48 5.761758109e+03 5.761758109e+03 1.201734360e+04 1.201734360e+04 1.110980056e+03 1.110980056e+03 1.346973664e+04 1.346973664e+04 1.50 4.948095453e+03 4.948095453e+03 1.093898959e+04 1.093898959e+04 9.270678432e+02 9.270678432e+02 1.233524965e+04 1.233524965e+04 1.52 4.254100125e+03 4.254100125e+03 9.917917922e+03 9.917917922e+03 7.644903363e+02 7.644903363e+02 1.126037862e+04 1.126037862e+04 1.54 3.668293529e+03 3.668293529e+03 8.950431694e+03 8.950431694e+03 6.196946484e+02 6.196946484e+02 1.024121648e+04 1.024121648e+04 1.56 3.171089732e+03 3.171089732e+03 8.033070361e+03 8.033070361e+03 4.906905974e+02 4.906905974e+02 9.274129338e+03 9.274129338e+03 1.58 2.746651058e+03 2.746651058e+03 7.162620013e+03 7.162620013e+03 3.854694964e+02 3.854694964e+02 8.355766168e+03 8.355766168e+03 1.60 2.382160931e+03 2.382160931e+03 6.336115835e+03 6.336115835e+03 3.022282838e+02 3.022282838e+02 7.483073707e+03 7.483073707e+03 1.62 2.067240665e+03 2.067240665e+03 5.550807572e+03 5.550807572e+03 2.364222073e+02 2.364222073e+02 6.653287835e+03 6.653287835e+03 1.64 1.793475396e+03 1.793475396e+03 4.824659006e+03 4.824659006e+03 1.844460393e+02 1.844460393e+02 5.863893034e+03 5.863893034e+03 1.66 1.554023207e+03 1.554023207e+03 4.202072299e+03 4.202072299e+03 1.434391665e+02 1.434391665e+02 5.116303023e+03 5.116303023e+03 1.68 1.343284918e+03 1.343284918e+03 3.668398173e+03 3.668398173e+03 1.111297242e+02 1.111297242e+02 4.460144885e+03 4.460144885e+03 1.70 1.156675796e+03 1.156675796e+03 3.208826532e+03 3.208826532e+03 8.571144920e+01 8.571144920e+01 3.897611803e+03 3.897611803e+03 1.72 9.904232152e+02 9.904232152e+02 2.811196584e+03 2.811196584e+03 6.574810844e+01 6.574810844e+01 3.413324640e+03 3.413324640e+03 1.74 8.414157181e+02 8.414157181e+02 2.465511747e+03 2.465511747e+03 5.009836340e+01 5.009836340e+01 2.994573978e+03 2.994573978e+03 1.76 7.070826433e+02 7.070826433e+02 2.163542626e+03 2.163542626e+03 3.785569007e+01 3.785569007e+01 2.630843960e+03 2.630843960e+03 1.78 5.852945318e+02 5.852945318e+02 1.898493116e+03 1.898493116e+03 2.830021941e+01 2.830021941e+01 2.313420429e+03 2.313420429e+03 1.80 4.751688726e+02 4.751688726e+02 1.664713787e+03 1.664713787e+03 2.086014637e+01 2.086014637e+01 2.035071814e+03 2.035071814e+03 1.82 3.832855901e+02 3.832855901e+02 1.457487218e+03 1.457487218e+03 1.508173070e+01 1.508173070e+01 1.789787235e+03 1.789787235e+03 1.84 3.083950963e+02 3.083950963e+02 1.272870144e+03 1.272870144e+03 1.060559147e+01 1.060559147e+01 1.572560732e+03 1.572560732e+03 1.86 2.474156319e+02 2.474156319e+02 1.107562844e+03 1.107562844e+03 7.147404282e+00 7.147404282e+00 1.379225641e+03 1.379225641e+03 1.88 1.978218866e+02 1.978218866e+02 9.587985817e+02 9.587985817e+02 4.482427402e+00 4.482427402e+00 1.206282108e+03 1.206282108e+03 1.90 1.575442965e+02 1.575442965e+02 8.242525321e+02 8.242525321e+02 2.433292585e+00 2.433292585e+00 1.050796134e+03 1.050796134e+03 1.92 1.248863476e+02 1.248863476e+02 7.019680132e+02 7.019680132e+02 8.603882716e-01 8.603882716e-01 9.103079334e+02 9.103079334e+02 1.94 9.845575595e+01 9.845575595e+01 5.902955285e+02 5.902955285e+02 -3.458527582e-01 -3.458527582e-01 7.827532457e+02 7.827532457e+02 1.96 7.710914921e+01 7.710914921e+01 4.880966268e+02 4.880966268e+02 -1.271117122e+00 -1.271117122e+00 6.663967516e+02 6.663967516e+02 1.98 5.990795075e+01 5.990795075e+01 4.005658764e+02 4.005658764e+02 -1.982076363e+00 -1.982076363e+00 5.597730843e+02 5.597730843e+02 2.00 4.608224060e+01 4.608224060e+01 3.280171726e+02 3.280171726e+02 -2.530185559e+00 -2.530185559e+00 4.628384964e+02 4.628384964e+02 2.02 3.500079350e+01 3.500079350e+01 2.679368676e+02 2.679368676e+02 -2.954784453e+00 -2.954784453e+00 3.810989417e+02 3.810989417e+02 2.04 2.614583772e+01 2.614583772e+01 2.182293880e+02 2.182293880e+02 -3.285716725e+00 -3.285716725e+00 3.131476455e+02 3.131476455e+02 2.06 1.909284619e+01 1.909284619e+01 1.771479210e+02 1.771479210e+02 -3.545574645e+00 -3.545574645e+00 2.566975838e+02 2.566975838e+02 2.08 1.349452630e+01 1.349452630e+01 1.432371820e+02 1.432371820e+02 -3.751657058e+00 -3.751657058e+00 2.098401815e+02 2.098401815e+02 2.10 9.067537276e+00 9.067537276e+00 1.152848485e+02 1.152848485e+02 -3.917163054e+00 -3.917163054e+00 1.709819923e+02 1.709819923e+02 2.12 5.584887845e+00 5.584887845e+00 9.228601368e+01 9.228601368e+01 -4.049577424e+00 -4.049577424e+00 1.387971144e+02 1.387971144e+02 2.14 2.860907032e+00 2.860907032e+00 7.340207577e+01 7.340207577e+01 -4.154953195e+00 -4.154953195e+00 1.121766592e+02 1.121766592e+02 2.16 7.411201784e-01 7.411201784e-01 5.792895064e+01 5.792895064e+01 -4.240033454e+00 -4.240033454e+00 9.018953977e+01 9.018953977e+01 2.18 -8.994600341e-01 -8.994600341e-01 4.527961990e+01 4.527961990e+01 -4.309652558e+00 -4.309652558e+00 7.205852881e+01 7.205852881e+01 2.20 -2.161575447e+00 -2.161575447e+00 3.496496580e+01 3.496496580e+01 -4.367152454e+00 -4.367152454e+00 5.713488811e+01 5.713488811e+01 2.22 -3.126032778e+00 -3.126032778e+00 2.657774961e+01 2.657774961e+01 -4.414710478e+00 -4.414710478e+00 4.487707943e+01 4.487707943e+01 2.24 -3.857264262e+00 -3.857264262e+00 1.977914550e+01 1.977914550e+01 -4.453700154e+00 -4.453700154e+00 3.483551316e+01 3.483551316e+01 2.26 -4.406313529e+00 -4.406313529e+00 1.428742442e+01 1.428742442e+01 -4.485203660e+00 -4.485203660e+00 2.663285228e+01 2.663285228e+01 2.28 -4.813680075e+00 -4.813680075e+00 9.868515722e+00 9.868515722e+00 -4.510172676e+00 -4.510172676e+00 1.995233764e+01 1.995233764e+01 2.30 -5.111529534e+00 -5.111529534e+00 6.328147481e+00 6.328147481e+00 -4.529413547e+00 -4.529413547e+00 1.452949685e+01 1.452949685e+01 2.32 -5.325211417e+00 -5.325211417e+00 3.505306592e+00 3.505306592e+00 -4.543531793e+00 -4.543531793e+00 1.014376291e+01 1.014376291e+01 2.34 -5.474515946e+00 -5.474515946e+00 1.266715663e+00 1.266715663e+00 -4.552939140e+00 -4.552939140e+00 6.611299944e+00 6.611299944e+00 2.36 -5.574764844e+00 -5.574764844e+00 -4.978951247e-01 -4.978951247e-01 -4.557939079e+00 -4.557939079e+00 3.778980094e+00 3.778980094e+00 2.38 -5.637903447e+00 -5.637903447e+00 -1.879709888e+00 -1.879709888e+00 -4.558831510e+00 -4.558831510e+00 1.519459533e+00 1.519459533e+00 2.40 -5.673307593e+00 -5.673307593e+00 -2.953971732e+00 -2.953971732e+00 -4.556035857e+00 -4.556035857e+00 -2.729535269e-01 -2.729535269e-01 2.42 -5.688308089e+00 -5.688308089e+00 -3.782605213e+00 -3.782605213e+00 -4.550078414e+00 -4.550078414e+00 -1.685791905e+00 -1.685791905e+00 2.44 -5.688579816e+00 -5.688579816e+00 -4.416370406e+00 -4.416370406e+00 -4.541544970e+00 -4.541544970e+00 -2.791365754e+00 -2.791365754e+00 2.46 -5.678422276e+00 -5.678422276e+00 -4.896643845e+00 -4.896643845e+00 -4.531035066e+00 -4.531035066e+00 -3.649267417e+00 -3.649267417e+00 2.48 -5.660991087e+00 -5.660991087e+00 -5.256975443e+00 -5.256975443e+00 -4.519099179e+00 -4.519099179e+00 -4.308517344e+00 -4.308517344e+00 2.50 -5.638547753e+00 -5.638547753e+00 -5.524391457e+00 -5.524391457e+00 -4.506071921e+00 -4.506071921e+00 -4.809339245e+00 -4.809339245e+00 2.52 -5.612645365e+00 -5.612645365e+00 -5.720486727e+00 -5.720486727e+00 -4.492023878e+00 -4.492023878e+00 -5.184633449e+00 -5.184633449e+00 2.54 -5.584263562e+00 -5.584263562e+00 -5.862342044e+00 -5.862342044e+00 -4.476826133e+00 -4.476826133e+00 -5.461192534e+00 -5.461192534e+00 2.56 -5.553919993e+00 -5.553919993e+00 -5.963291173e+00 -5.963291173e+00 -4.460203690e+00 -4.460203690e+00 -5.660725575e+00 -5.660725575e+00 2.58 -5.521844265e+00 -5.521844265e+00 -6.033569149e+00 -6.033569149e+00 -4.441845433e+00 -4.441845433e+00 -5.800746358e+00 -5.800746358e+00 2.60 -5.488220816e+00 -5.488220816e+00 -6.080871688e+00 -6.080871688e+00 -4.421510574e+00 -4.421510574e+00 -5.895315007e+00 -5.895315007e+00 2.62 -5.453232502e+00 -5.453232502e+00 -6.110796384e+00 -6.110796384e+00 -4.398985264e+00 -4.398985264e+00 -5.955641960e+00 -5.955641960e+00 2.64 -5.417048967e+00 -5.417048967e+00 -6.127281220e+00 -6.127281220e+00 -4.374072162e+00 -4.374072162e+00 -5.990588987e+00 -5.990588987e+00 2.66 -5.379803083e+00 -5.379803083e+00 -6.133179619e+00 -6.133179619e+00 -4.346693956e+00 -4.346693956e+00 -6.007070224e+00 -6.007070224e+00 2.68 -5.341560345e+00 -5.341560345e+00 -6.130588061e+00 -6.130588061e+00 -4.316893724e+00 -4.316893724e+00 -6.010406547e+00 -6.010406547e+00 2.70 -5.302327574e+00 -5.302327574e+00 -6.121013030e+00 -6.121013030e+00 -4.284764525e+00 -4.284764525e+00 -6.004620400e+00 -6.004620400e+00 2.72 -5.262082073e+00 -5.262082073e+00 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