# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuPd # 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 7.416431088e+02 7.416431088e+02 nan nan 0.76 nan nan nan nan 6.618930291e+02 6.618930291e+02 nan nan 0.78 nan nan nan nan 5.911652409e+02 5.911652409e+02 nan nan 0.80 nan nan nan nan 5.283597278e+02 5.283597278e+02 nan nan 0.82 nan nan nan nan 4.725425552e+02 4.725425552e+02 nan nan 0.84 nan nan nan nan 4.229026840e+02 4.229026840e+02 nan nan 0.86 6.366896038e+02 6.366896038e+02 nan nan 3.787157389e+02 3.787157389e+02 nan nan 0.88 5.738615851e+02 5.738615851e+02 nan nan 3.393738273e+02 3.393738273e+02 nan nan 0.90 5.176310752e+02 5.176310752e+02 nan nan 3.043276565e+02 3.043276565e+02 nan nan 0.92 4.672638388e+02 4.672638388e+02 nan nan 2.730976783e+02 2.730976783e+02 nan nan 0.94 4.221253016e+02 4.221253016e+02 nan nan 2.452549462e+02 2.452549462e+02 nan nan 0.96 3.816530134e+02 3.816530134e+02 5.371132573e+02 5.371132573e+02 2.204272157e+02 2.204272157e+02 5.718282055e+02 5.718282055e+02 0.98 3.453384610e+02 3.453384610e+02 4.884257063e+02 4.884257063e+02 1.982743289e+02 1.982743289e+02 5.211092497e+02 5.211092497e+02 1.00 3.127316896e+02 3.127316896e+02 4.445897546e+02 4.445897546e+02 1.785046733e+02 1.785046733e+02 4.754176051e+02 4.754176051e+02 1.02 2.834450071e+02 2.834450071e+02 4.050827785e+02 4.050827785e+02 1.608489174e+02 1.608489174e+02 4.342087805e+02 4.342087805e+02 1.04 2.571232559e+02 2.571232559e+02 3.694477034e+02 3.694477034e+02 1.450734032e+02 1.450734032e+02 3.969981146e+02 3.969981146e+02 1.06 2.334540053e+02 2.334540053e+02 3.372735767e+02 3.372735767e+02 1.309730804e+02 1.309730804e+02 3.633603753e+02 3.633603753e+02 1.08 2.121517446e+02 2.121517446e+02 3.081998679e+02 3.081998679e+02 1.183590484e+02 1.183590484e+02 3.329118956e+02 3.329118956e+02 1.10 1.929702850e+02 1.929702850e+02 2.819064443e+02 2.819064443e+02 1.070676955e+02 1.070676955e+02 3.053205561e+02 3.053205561e+02 1.12 1.756821259e+02 1.756821259e+02 2.581043316e+02 2.581043316e+02 9.695231422e+01 9.695231422e+01 2.802903949e+02 2.802903949e+02 1.14 1.600882423e+02 1.600882423e+02 2.365334280e+02 2.365334280e+02 8.788103380e+01 8.788103380e+01 2.575570580e+02 2.575570580e+02 1.16 1.460100264e+02 1.460100264e+02 2.169602174e+02 2.169602174e+02 7.973332882e+01 7.973332882e+01 2.368844559e+02 2.368844559e+02 1.18 1.332823177e+02 1.332823177e+02 1.991835209e+02 1.991835209e+02 7.241012264e+01 7.241012264e+01 2.180600918e+02 2.180600918e+02 1.20 1.217678816e+02 1.217678816e+02 1.830188417e+02 1.830188417e+02 6.582113853e+01 6.582113853e+01 2.008990798e+02 2.008990798e+02 1.22 1.113407161e+02 1.113407161e+02 1.683012286e+02 1.683012286e+02 5.988397337e+01 5.988397337e+01 1.852355522e+02 1.852355522e+02 1.24 1.018860464e+02 1.018860464e+02 1.548893654e+02 1.548893654e+02 5.452800627e+01 5.452800627e+01 1.709218976e+02 1.709218976e+02 1.26 9.330330377e+01 9.330330377e+01 1.426516630e+02 1.426516630e+02 4.968851629e+01 4.968851629e+01 1.578226819e+02 1.578226819e+02 1.28 8.550295120e+01 8.550295120e+01 1.314723956e+02 1.314723956e+02 4.531000987e+01 4.531000987e+01 1.458212554e+02 1.458212554e+02 1.30 7.840245200e+01 7.840245200e+01 1.212437959e+02 1.212437959e+02 4.134123558e+01 4.134123558e+01 1.348131932e+02 1.348131932e+02 1.32 7.193200207e+01 7.193200207e+01 1.118741408e+02 1.118741408e+02 3.773871620e+01 3.773871620e+01 1.247036105e+02 1.247036105e+02 1.34 6.602329374e+01 6.602329374e+01 1.032828678e+02 1.032828678e+02 3.446346756e+01 3.446346756e+01 1.154059677e+02 1.154059677e+02 1.36 6.062461663e+01 6.062461663e+01 9.539470291e+01 9.539470291e+01 3.148003155e+01 3.148003155e+01 1.068462854e+02 1.068462854e+02 1.38 5.568600648e+01 5.568600648e+01 8.814155425e+01 8.814155425e+01 2.875622011e+01 2.875622011e+01 9.895687092e+01 9.895687092e+01 1.40 5.116205590e+01 5.116205590e+01 8.146625322e+01 8.146625322e+01 2.626737355e+01 2.626737355e+01 9.167478006e+01 9.167478006e+01 1.42 4.701230439e+01 4.701230439e+01 7.531411591e+01 7.531411591e+01 2.398808821e+01 2.398808821e+01 8.494544674e+01 8.494544674e+01 1.44 4.320008195e+01 4.320008195e+01 6.963692527e+01 6.963692527e+01 2.190558572e+01 2.190558572e+01 7.872111522e+01 7.872111522e+01 1.46 3.969370041e+01 3.969370041e+01 6.439257546e+01 6.439257546e+01 1.999931735e+01 1.999931735e+01 7.295842152e+01 7.295842152e+01 1.48 3.646432452e+01 3.646432452e+01 5.954405533e+01 5.954405533e+01 1.825261924e+01 1.825261924e+01 6.761726434e+01 6.761726434e+01 1.50 3.348657835e+01 3.348657835e+01 5.505681747e+01 5.505681747e+01 1.665080369e+01 1.665080369e+01 6.266372634e+01 6.266372634e+01 1.52 3.073822537e+01 3.073822537e+01 5.089954053e+01 5.089954053e+01 1.518039304e+01 1.518039304e+01 5.806499514e+01 5.806499514e+01 1.54 2.819873177e+01 2.819873177e+01 4.704358427e+01 4.704358427e+01 1.382892308e+01 1.382892308e+01 5.379155670e+01 5.379155670e+01 1.56 2.584975712e+01 2.584975712e+01 4.346389308e+01 4.346389308e+01 1.255792897e+01 1.255792897e+01 4.981785670e+01 4.981785670e+01 1.58 2.367189256e+01 2.367189256e+01 4.013771442e+01 4.013771442e+01 1.140064436e+01 1.140064436e+01 4.612066649e+01 4.612066649e+01 1.60 2.165843760e+01 2.165843760e+01 3.704610377e+01 3.704610377e+01 1.030852210e+01 1.030852210e+01 4.267773878e+01 4.267773878e+01 1.62 1.979418212e+01 1.979418212e+01 3.417046391e+01 3.417046391e+01 9.277818512e+00 9.277818512e+00 3.946910984e+01 3.946910984e+01 1.64 1.806854024e+01 1.806854024e+01 3.149390554e+01 3.149390554e+01 8.305487708e+00 8.305487708e+00 3.647819884e+01 3.647819884e+01 1.66 1.647074535e+01 1.647074535e+01 2.900119125e+01 2.900119125e+01 7.389142248e+00 7.389142248e+00 3.368887600e+01 3.368887600e+01 1.68 1.499091520e+01 1.499091520e+01 2.667836206e+01 2.667836206e+01 6.526804763e+00 6.526804763e+00 3.108634590e+01 3.108634590e+01 1.70 1.359035502e+01 1.359035502e+01 2.451275739e+01 2.451275739e+01 5.716921643e+00 5.716921643e+00 2.865682917e+01 2.865682917e+01 1.72 1.230076504e+01 1.230076504e+01 2.249173807e+01 2.249173807e+01 4.957908874e+00 4.957908874e+00 2.638695201e+01 2.638695201e+01 1.74 1.108323582e+01 1.108323582e+01 2.061097260e+01 2.061097260e+01 4.248200965e+00 4.248200965e+00 2.426643997e+01 2.426643997e+01 1.76 9.933921276e+00 9.933921276e+00 1.885785386e+01 1.885785386e+01 3.585322689e+00 3.585322689e+00 2.228347681e+01 2.228347681e+01 1.78 8.849328744e+00 8.849328744e+00 1.722299862e+01 1.722299862e+01 2.967452945e+00 2.967452945e+00 2.043463263e+01 2.043463263e+01 1.80 7.828142020e+00 7.828142020e+00 1.566984082e+01 1.566984082e+01 2.394026203e+00 2.394026203e+00 1.870981143e+01 1.870981143e+01 1.82 6.868469050e+00 6.868469050e+00 1.423318001e+01 1.423318001e+01 1.863361545e+00 1.863361545e+00 1.706938961e+01 1.706938961e+01 1.84 5.968106510e+00 5.968106510e+00 1.287670336e+01 1.287670336e+01 1.373531675e+00 1.373531675e+00 1.554847833e+01 1.554847833e+01 1.86 5.124923965e+00 5.124923965e+00 1.159685495e+01 1.159685495e+01 9.225739361e-01 9.225739361e-01 1.411126288e+01 1.411126288e+01 1.88 4.336771859e+00 4.336771859e+00 1.039037684e+01 1.039037684e+01 5.093826557e-01 5.093826557e-01 1.275551024e+01 1.275551024e+01 1.90 3.601480787e+00 3.601480787e+00 9.254230206e+00 9.254230206e+00 1.314690464e-01 1.314690464e-01 1.147778567e+01 1.147778567e+01 1.92 2.917044838e+00 2.917044838e+00 8.185485208e+00 8.185485208e+00 -2.133556926e-01 -2.133556926e-01 1.027479132e+01 1.027479132e+01 1.94 2.281342117e+00 2.281342117e+00 7.180289231e+00 7.180289231e+00 -5.273894690e-01 -5.273894690e-01 9.143482883e+00 9.143482883e+00 1.96 1.692239154e+00 1.692239154e+00 6.237802789e+00 6.237802789e+00 -8.124935273e-01 -8.124935273e-01 8.080365506e+00 8.080365506e+00 1.98 1.147598397e+00 1.147598397e+00 5.355255249e+00 5.355255249e+00 -1.071017896e+00 -1.071017896e+00 7.083152107e+00 7.083152107e+00 2.00 6.452878758e-01 6.452878758e-01 4.530137476e+00 4.530137476e+00 -1.304487412e+00 -1.304487412e+00 6.148905222e+00 6.148905222e+00 2.02 1.831958865e-01 1.831958865e-01 3.760066860e+00 3.760066860e+00 -1.514306770e+00 -1.514306770e+00 5.274680076e+00 5.274680076e+00 2.04 -2.420752461e-01 -2.420752461e-01 3.042608927e+00 3.042608927e+00 -1.702098790e+00 -1.702098790e+00 4.457909382e+00 4.457909382e+00 2.06 -6.295304457e-01 -6.295304457e-01 2.375252115e+00 2.375252115e+00 -1.868753439e+00 -1.868753439e+00 3.696223527e+00 3.696223527e+00 2.08 -9.830252575e-01 -9.830252575e-01 1.755534921e+00 1.755534921e+00 -2.016293734e+00 -2.016293734e+00 2.987165040e+00 2.987165040e+00 2.10 -1.304495496e+00 -1.304495496e+00 1.181328110e+00 1.181328110e+00 -2.146326346e+00 -2.146326346e+00 2.328188719e+00 2.328188719e+00 2.12 -1.595821804e+00 -1.595821804e+00 6.499145580e-01 6.499145580e-01 -2.260421835e+00 -2.260421835e+00 1.716813193e+00 1.716813193e+00 2.14 -1.858442339e+00 -1.858442339e+00 1.594289372e-01 1.594289372e-01 -2.359637817e+00 -2.359637817e+00 1.150452358e+00 1.150452358e+00 2.16 -2.094278422e+00 -2.094278422e+00 -2.923764805e-01 -2.923764805e-01 -2.445362410e+00 -2.445362410e+00 6.264500667e-01 6.264500667e-01 2.18 -2.305824218e+00 -2.305824218e+00 -7.070085337e-01 -7.070085337e-01 -2.517934144e+00 -2.517934144e+00 1.429598595e-01 1.429598595e-01 2.20 -2.494243753e+00 -2.494243753e+00 -1.085612688e+00 -1.085612688e+00 -2.578776571e+00 -2.578776571e+00 -3.021365852e-01 -3.021365852e-01 2.22 -2.661422997e+00 -2.661422997e+00 -1.431489273e+00 -1.431489273e+00 -2.628888124e+00 -2.628888124e+00 -7.099805136e-01 -7.099805136e-01 2.24 -2.809459375e+00 -2.809459375e+00 -1.746499750e+00 -1.746499750e+00 -2.669169816e+00 -2.669169816e+00 -1.083212809e+00 -1.083212809e+00 2.26 -2.937980175e+00 -2.937980175e+00 -2.032435029e+00 -2.032435029e+00 -2.700460616e+00 -2.700460616e+00 -1.424317934e+00 -1.424317934e+00 2.28 -3.049044370e+00 -3.049044370e+00 -2.291016206e+00 -2.291016206e+00 -2.723540600e+00 -2.723540600e+00 -1.735142817e+00 -1.735142817e+00 2.30 -3.143969900e+00 -3.143969900e+00 -2.523924339e+00 -2.523924339e+00 -2.739222712e+00 -2.739222712e+00 -2.017847269e+00 -2.017847269e+00 2.32 -3.223946536e+00 -3.223946536e+00 -2.732283537e+00 -2.732283537e+00 -2.748341085e+00 -2.748341085e+00 -2.274081885e+00 -2.274081885e+00 2.34 -3.290101206e+00 -3.290101206e+00 -2.918006117e+00 -2.918006117e+00 -2.751250989e+00 -2.751250989e+00 -2.505146763e+00 -2.505146763e+00 2.36 -3.343499471e+00 -3.343499471e+00 -3.082551901e+00 -3.082551901e+00 -2.747574004e+00 -2.747574004e+00 -2.712077146e+00 -2.712077146e+00 2.38 -3.385488530e+00 -3.385488530e+00 -3.227300398e+00 -3.227300398e+00 -2.738148076e+00 -2.738148076e+00 -2.896804824e+00 -2.896804824e+00 2.40 -3.416998653e+00 -3.416998653e+00 -3.353569842e+00 -3.353569842e+00 -2.724222001e+00 -2.724222001e+00 -3.060955200e+00 -3.060955200e+00 2.42 -3.438139667e+00 -3.438139667e+00 -3.462035229e+00 -3.462035229e+00 -2.706237952e+00 -2.706237952e+00 -3.205754700e+00 -3.205754700e+00 2.44 -3.450057237e+00 -3.450057237e+00 -3.554383681e+00 -3.554383681e+00 -2.684606715e+00 -2.684606715e+00 -3.332442577e+00 -3.332442577e+00 2.46 -3.453660999e+00 -3.453660999e+00 -3.631864777e+00 -3.631864777e+00 -2.659707294e+00 -2.659707294e+00 -3.441779951e+00 -3.441779951e+00 2.48 -3.449786660e+00 -3.449786660e+00 -3.695649170e+00 -3.695649170e+00 -2.631889102e+00 -2.631889102e+00 -3.535489537e+00 -3.535489537e+00 2.50 -3.439321412e+00 -3.439321412e+00 -3.746966318e+00 -3.746966318e+00 -2.601474009e+00 -2.601474009e+00 -3.614904618e+00 -3.614904618e+00 2.52 -3.422601701e+00 -3.422601701e+00 -3.786409423e+00 -3.786409423e+00 -2.568757951e+00 -2.568757951e+00 -3.680710592e+00 -3.680710592e+00 2.54 -3.400238258e+00 -3.400238258e+00 -3.814889103e+00 -3.814889103e+00 -2.534065396e+00 -2.534065396e+00 -3.733897863e+00 -3.733897863e+00 2.56 -3.372794603e+00 -3.372794603e+00 -3.833260727e+00 -3.833260727e+00 -2.497002142e+00 -2.497002142e+00 -3.775444530e+00 -3.775444530e+00 2.58 -3.340665334e+00 -3.340665334e+00 -3.842305021e+00 -3.842305021e+00 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