# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Daw-M-S-Chandross-M--Cu-Ag-Au-Ni-Pd-Pt # implementation = 2023--Daw-M-S--Cu-Ag-Au-Ni-Pd-Pt--LAMMPS--ipr1 # composition = AuPd # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 3.768434207e+06 3.768434207e+06 3.761664773e+06 3.761664773e+06 nan nan 0.70 nan nan nan nan 3.374759582e+06 3.374759582e+06 3.368607945e+06 3.368607945e+06 nan nan 0.72 nan nan nan nan 3.024135713e+06 3.024135713e+06 3.018582855e+06 3.018582855e+06 nan nan 0.74 nan nan nan nan 2.710897099e+06 2.710897099e+06 2.705902956e+06 2.705902956e+06 nan nan 0.76 nan nan nan nan 2.430282005e+06 2.430282005e+06 2.425762389e+06 2.425762389e+06 nan nan 0.78 3.843944288e+06 3.843944288e+06 nan nan 2.178194769e+06 2.178194769e+06 2.174078222e+06 2.174078222e+06 nan nan 0.80 3.490860048e+06 3.490860048e+06 nan nan 1.951168547e+06 1.951168547e+06 1.947386288e+06 1.947386288e+06 nan nan 0.82 3.171785979e+06 3.171785979e+06 nan nan 1.746186145e+06 1.746186145e+06 1.742714097e+06 1.742714097e+06 nan nan 0.84 2.882779403e+06 2.882779403e+06 nan nan 1.560658476e+06 1.560658476e+06 1.557483047e+06 1.557483047e+06 nan nan 0.86 2.620390599e+06 2.620390599e+06 3.687294727e+06 3.687294727e+06 1.392370388e+06 1.392370388e+06 1.389485921e+06 1.389485921e+06 nan nan 0.88 2.381675065e+06 2.381675065e+06 3.375496912e+06 3.375496912e+06 1.239412427e+06 1.239412427e+06 1.236820221e+06 1.236820221e+06 3.602377298e+06 3.602377298e+06 0.90 2.164072011e+06 2.164072011e+06 3.091163641e+06 3.091163641e+06 1.100132253e+06 1.100132253e+06 1.097791278e+06 1.097791278e+06 3.302921176e+06 3.302921176e+06 0.92 1.965343162e+06 1.965343162e+06 2.831359902e+06 2.831359902e+06 9.730578112e+05 9.730578112e+05 9.709311184e+05 9.709311184e+05 3.029260623e+06 3.029260623e+06 0.94 1.783495191e+06 1.783495191e+06 2.593517345e+06 2.593517345e+06 8.569163211e+05 8.569163211e+05 8.549703367e+05 8.549703367e+05 2.778702307e+06 2.778702307e+06 0.96 1.616791141e+06 1.616791141e+06 2.375385467e+06 2.375385467e+06 7.505886107e+05 7.505886107e+05 7.487906631e+05 7.487906631e+05 2.548897535e+06 2.548897535e+06 0.98 1.463731350e+06 1.463731350e+06 2.174988440e+06 2.174988440e+06 6.530716115e+05 6.530716115e+05 6.514047760e+05 6.514047760e+05 2.337759259e+06 2.337759259e+06 1.00 1.322985225e+06 1.322985225e+06 1.990577150e+06 1.990577150e+06 5.634896168e+05 5.634896168e+05 5.619498585e+05 5.619498585e+05 2.143462615e+06 2.143462615e+06 1.02 1.193346214e+06 1.193346214e+06 1.820631462e+06 1.820631462e+06 4.810793391e+05 4.810793391e+05 4.796627749e+05 4.796627749e+05 1.964396011e+06 1.964396011e+06 1.04 1.073770857e+06 1.073770857e+06 1.663781512e+06 1.663781512e+06 4.051582928e+05 4.051582928e+05 4.038611228e+05 4.038611228e+05 1.799124263e+06 1.799124263e+06 1.06 9.633114735e+05 9.633114735e+05 1.518810948e+06 1.518810948e+06 3.351153685e+05 3.351153685e+05 3.339369568e+05 3.339369568e+05 1.646362767e+06 1.646362767e+06 1.08 8.611409384e+05 8.611409384e+05 1.384651175e+06 1.384651175e+06 2.704189131e+05 2.704189131e+05 2.693505329e+05 2.693505329e+05 1.504966081e+06 1.504966081e+06 1.10 7.665201907e+05 7.665201907e+05 1.260306548e+06 1.260306548e+06 2.108394350e+05 2.108394350e+05 2.098957983e+05 2.098957983e+05 1.373902496e+06 1.373902496e+06 1.12 6.787851320e+05 6.787851320e+05 1.144921572e+06 1.144921572e+06 1.612059522e+05 1.612059522e+05 1.605154928e+05 1.605154928e+05 1.252260232e+06 1.252260232e+06 1.14 5.973337672e+05 5.973337672e+05 1.037734098e+06 1.037734098e+06 1.235588765e+05 1.235588765e+05 1.230543556e+05 1.230543556e+05 1.139231273e+06 1.139231273e+06 1.16 5.216425116e+05 5.216425116e+05 9.380414321e+05 9.380414321e+05 9.492489225e+04 9.492489225e+04 9.455589057e+04 9.455589057e+04 1.034088202e+06 1.034088202e+06 1.18 4.512286816e+05 4.512286816e+05 8.452203946e+05 8.452203946e+05 7.308463843e+04 7.308463843e+04 7.281367772e+04 7.281367772e+04 9.361837936e+05 9.361837936e+05 1.20 3.856459833e+05 3.856459833e+05 7.587134933e+05 7.587134933e+05 5.638627649e+04 5.638627649e+04 5.618417621e+04 5.618417621e+04 8.449247262e+05 8.449247262e+05 1.22 3.245046182e+05 3.245046182e+05 6.780039098e+05 6.780039098e+05 4.358912676e+04 4.358912676e+04 4.343455235e+04 4.343455235e+04 7.597692471e+05 7.597692471e+05 1.24 2.674516785e+05 2.674516785e+05 6.026099285e+05 6.026099285e+05 3.375620904e+04 3.375620904e+04 3.363683940e+04 3.363683940e+04 6.802264862e+05 6.802264862e+05 1.26 2.143141932e+05 2.143141932e+05 5.321211016e+05 5.321211016e+05 2.618501911e+04 2.618501911e+04 2.609238780e+04 2.609238780e+04 6.058568067e+05 6.058568067e+05 1.28 1.686897952e+05 1.686897952e+05 4.661669170e+05 4.661669170e+05 2.034411036e+04 2.034411036e+04 2.027201414e+04 2.027201414e+04 5.362578732e+05 5.362578732e+05 1.30 1.329802404e+05 1.329802404e+05 4.044077779e+05 4.044077779e+05 1.582996741e+04 1.582996741e+04 1.577345743e+04 1.577345743e+04 4.710641681e+05 4.710641681e+05 1.32 1.049913439e+05 1.049913439e+05 3.465161580e+05 3.465161580e+05 1.233388631e+04 1.233388631e+04 1.228990843e+04 1.228990843e+04 4.099454000e+05 4.099454000e+05 1.34 8.300838748e+04 8.300838748e+04 2.921921476e+05 2.921921476e+05 9.620592822e+03 9.620592822e+03 9.587434456e+03 9.587434456e+03 3.526011034e+05 3.526011034e+05 1.36 6.571146005e+04 6.571146005e+04 2.411836551e+05 2.411836551e+05 7.512109018e+03 7.512109018e+03 7.487604070e+03 7.487604070e+03 2.987497399e+05 2.987497399e+05 1.38 5.208109866e+04 5.208109866e+04 1.941337174e+05 1.941337174e+05 5.871614764e+03 5.871614764e+03 5.853800867e+03 5.853800867e+03 2.481399866e+05 2.481399866e+05 1.40 4.132454449e+04 4.132454449e+04 1.555389011e+05 1.555389011e+05 4.593751226e+03 4.593751226e+03 4.580860315e+03 4.580860315e+03 2.009610915e+05 2.009610915e+05 1.42 3.282463026e+04 3.282463026e+04 1.247791888e+05 1.247791888e+05 3.597279765e+03 3.597279765e+03 3.587950261e+03 3.587950261e+03 1.615545609e+05 1.615545609e+05 1.44 2.609920147e+04 2.609920147e+04 1.002221598e+05 1.002221598e+05 2.819252330e+03 2.819252330e+03 2.812614991e+03 2.812614991e+03 1.300405372e+05 1.300405372e+05 1.46 2.077100051e+04 2.077100051e+04 8.058861551e+04 8.058861551e+04 2.211192511e+03 2.211192511e+03 2.206593268e+03 2.206593268e+03 1.047947765e+05 1.047947765e+05 1.48 1.654500954e+04 1.654500954e+04 6.487059749e+04 6.487059749e+04 1.735579307e+03 1.735579307e+03 1.732400663e+03 1.732400663e+03 8.454143551e+04 8.454143551e+04 1.50 1.318946529e+04 1.318946529e+04 5.226928071e+04 5.226928071e+04 1.363253844e+03 1.363253844e+03 1.361033581e+03 1.361033581e+03 6.827080952e+04 6.827080952e+04 1.52 1.052134396e+04 1.052134396e+04 4.215452586e+04 4.215452586e+04 1.071574083e+03 1.071574083e+03 1.069999434e+03 1.069999434e+03 5.518329829e+04 5.518329829e+04 1.54 8.397246632e+03 8.397246632e+03 3.402686758e+04 3.402686758e+04 8.429225888e+02 8.429225888e+02 8.417653003e+02 8.417653003e+02 4.464325639e+04 4.464325639e+04 1.56 6.705052944e+03 6.705052944e+03 2.748851596e+04 2.748851596e+04 6.635323181e+02 6.635323181e+02 6.626520652e+02 6.626520652e+02 3.614559095e+04 3.614559095e+04 1.58 5.356037852e+03 5.356037852e+03 2.222217160e+04 2.222217160e+04 5.226560215e+02 5.226560215e+02 5.219810935e+02 5.219810935e+02 2.928731578e+04 2.928731578e+04 1.60 4.279959261e+03 4.279959261e+03 1.797459074e+04 1.797459074e+04 4.119109553e+02 4.119109553e+02 4.114037240e+02 4.114037240e+02 2.374623206e+04 2.374623206e+04 1.62 3.421149567e+03 3.421149567e+03 1.454597977e+04 1.454597977e+04 3.248138182e+02 3.248138182e+02 3.244431677e+02 3.244431677e+02 1.926468358e+04 1.926468358e+04 1.64 2.735188749e+03 2.735188749e+03 1.177637701e+04 1.177637701e+04 2.562900110e+02 2.562900110e+02 2.560271949e+02 2.560271949e+02 1.563677642e+04 1.563677642e+04 1.66 2.186970634e+03 2.186970634e+03 9.537230503e+03 9.537230503e+03 2.023554445e+02 2.023554445e+02 2.021689968e+02 2.021689968e+02 1.269779967e+04 1.269779967e+04 1.68 1.748724013e+03 1.748724013e+03 7.725847470e+03 7.725847470e+03 1.598818487e+02 1.598818487e+02 1.597487120e+02 1.597487120e+02 1.031516394e+04 1.031516394e+04 1.70 1.398315595e+03 1.398315595e+03 6.259852996e+03 6.259852996e+03 1.264172168e+02 1.264172168e+02 1.263208294e+02 1.263208294e+02 8.382395213e+03 8.382395213e+03 1.72 1.118067485e+03 1.118067485e+03 5.072923938e+03 5.072923938e+03 1.000350438e+02 1.000350438e+02 9.996243059e+01 9.996243059e+01 6.813738335e+03 6.813738335e+03 1.74 8.938993403e+02 8.938993403e+02 4.111559027e+03 4.111559027e+03 7.921912440e+01 7.921912440e+01 7.915990409e+01 7.915990409e+01 5.539891832e+03 5.539891832e+03 1.76 7.145802830e+02 7.145802830e+02 3.332589034e+03 3.332589034e+03 6.277730131e+01 6.277730131e+01 6.272656649e+01 6.272656649e+01 4.504749199e+03 4.504749199e+03 1.78 5.711350376e+02 5.711350376e+02 2.701258817e+03 2.701258817e+03 4.977679203e+01 4.977679203e+01 4.973148279e+01 4.973148279e+01 3.663265670e+03 3.663265670e+03 1.80 4.563452591e+02 4.563452591e+02 2.189418567e+03 2.189418567e+03 3.948249443e+01 3.948249443e+01 3.944124745e+01 3.944124745e+01 2.979028112e+03 2.979028112e+03 1.82 3.644243877e+02 3.644243877e+02 1.774216435e+03 1.774216435e+03 3.131454581e+01 3.131454581e+01 3.127669530e+01 3.127669530e+01 2.422484629e+03 2.422484629e+03 1.84 2.908344144e+02 2.908344144e+02 1.437393790e+03 1.437393790e+03 2.482181728e+01 2.482181728e+01 2.478599554e+01 2.478599554e+01 1.969696717e+03 1.969696717e+03 1.86 2.319384430e+02 2.319384430e+02 1.164166850e+03 1.164166850e+03 1.964937372e+01 1.964937372e+01 1.961489231e+01 1.961489231e+01 1.601259829e+03 1.601259829e+03 1.88 1.848178331e+02 1.848178331e+02 9.425468186e+02 9.425468186e+02 1.551778915e+01 1.551778915e+01 1.548437555e+01 1.548437555e+01 1.301451863e+03 1.301451863e+03 1.90 1.471286645e+02 1.471286645e+02 7.627994037e+02 7.627994037e+02 1.220713467e+01 1.220713467e+01 1.217477379e+01 1.217477379e+01 1.057494379e+03 1.057494379e+03 1.92 1.169914190e+02 1.169914190e+02 6.170261766e+02 6.170261766e+02 9.544461834e+00 9.544461834e+00 9.513258303e+00 9.513258303e+00 8.589961237e+02 8.589961237e+02 1.94 9.290042774e+01 9.290042774e+01 4.988298865e+02 4.988298865e+02 7.393964440e+00 7.393964440e+00 7.364029519e+00 7.364029519e+00 6.974976406e+02 6.974976406e+02 1.96 7.364821933e+01 7.364821933e+01 4.030192158e+02 4.030192158e+02 5.648911645e+00 5.648911645e+00 5.620331269e+00 5.620331269e+00 5.661075157e+02 5.661075157e+02 1.98 5.826639930e+01 5.826639930e+01 3.253774433e+02 3.253774433e+02 4.225421573e+00 4.225421573e+00 4.198253874e+00 4.198253874e+00 4.592145987e+02 4.592145987e+02 2.00 4.597827025e+01 4.597827025e+01 2.624763709e+02 2.624763709e+02 3.057523064e+00 3.057523064e+00 3.031804731e+00 3.031804731e+00 3.722534437e+02 3.722534437e+02 2.02 3.616000419e+01 3.616000419e+01 2.115192769e+02 2.115192769e+02 2.093137645e+00 2.093137645e+00 2.068973886e+00 2.068973886e+00 3.015270732e+02 3.015270732e+02 2.04 2.831451007e+01 2.831451007e+01 1.702532302e+02 1.702532302e+02 1.291879319e+00 1.291879319e+00 1.269311611e+00 1.269311611e+00 2.440244347e+02 2.440244347e+02 2.06 2.204413114e+01 2.204413114e+01 1.368500073e+02 1.368500073e+02 6.220452727e-01 6.220452727e-01 6.010454472e-01 6.010454472e-01 1.972876104e+02 1.972876104e+02 2.08 1.703062185e+01 1.703062185e+01 1.098234287e+02 1.098234287e+02 5.867032642e-02 5.867032642e-02 3.916911158e-02 3.916911158e-02 1.593038095e+02 1.593038095e+02 2.10 1.301949435e+01 1.301949435e+01 8.796450387e+01 8.796450387e+01 -4.179169441e-01 -4.179169441e-01 -4.360104858e-01 -4.360104858e-01 1.284452249e+02 1.284452249e+02 2.12 9.807421470e+00 9.807421470e+00 7.029241967e+01 7.029241967e+01 -8.232341270e-01 -8.232341270e-01 -8.400212161e-01 -8.400212161e-01 1.033822498e+02 1.033822498e+02 2.14 7.232101742e+00 7.232101742e+00 5.600988757e+01 5.600988757e+01 -1.169551363e+00 -1.169551363e+00 -1.185137519e+00 -1.185137519e+00 8.303578241e+01 8.303578241e+01 2.16 5.164107864e+00 5.164107864e+00 4.446505292e+01 4.446505292e+01 -1.466602089e+00 -1.466602089e+00 -1.481077577e+00 -1.481077577e+00 6.652695706e+01 6.652695706e+01 2.18 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