# 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 = 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 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 2.468622708e+06 2.468622708e+06 2.464127468e+06 2.464127468e+06 nan nan 0.70 nan nan nan nan 2.201341881e+06 2.201341881e+06 2.197247512e+06 2.197247512e+06 nan nan 0.72 nan nan nan nan 1.963235925e+06 1.963235925e+06 1.959514761e+06 1.959514761e+06 nan nan 0.74 nan nan nan nan 1.750433110e+06 1.750433110e+06 1.747074524e+06 1.747074524e+06 nan nan 0.76 nan nan nan nan 1.559709222e+06 1.559709222e+06 1.556677086e+06 1.556677086e+06 nan nan 0.78 2.518126755e+06 2.518126755e+06 nan nan 1.388292357e+06 1.388292357e+06 1.385566212e+06 1.385566212e+06 nan nan 0.80 2.278388004e+06 2.278388004e+06 nan nan 1.233850735e+06 1.233850735e+06 1.231377891e+06 1.231377891e+06 nan nan 0.82 2.061712147e+06 2.061712147e+06 nan nan 1.094346946e+06 1.094346946e+06 1.092095633e+06 1.092095633e+06 nan nan 0.84 1.865394200e+06 1.865394200e+06 nan nan 9.680518457e+05 9.680518457e+05 9.659855317e+05 9.659855317e+05 nan nan 0.86 1.687094930e+06 1.687094930e+06 2.409719774e+06 2.409719774e+06 8.534679105e+05 8.534679105e+05 8.515602191e+05 8.515602191e+05 nan nan 0.88 1.524806431e+06 1.524806431e+06 2.197983235e+06 2.197983235e+06 7.492602446e+05 7.492602446e+05 7.475302732e+05 7.475302732e+05 2.349788708e+06 2.349788708e+06 0.90 1.376813609e+06 1.376813609e+06 2.004816665e+06 2.004816665e+06 6.543088856e+05 6.543088856e+05 6.527496473e+05 6.527496473e+05 2.146406115e+06 2.146406115e+06 0.92 1.241618539e+06 1.241618539e+06 1.828266389e+06 1.828266389e+06 5.676319010e+05 5.676319010e+05 5.662179713e+05 5.662179713e+05 1.960500703e+06 1.960500703e+06 0.94 1.117863661e+06 1.117863661e+06 1.666614504e+06 1.666614504e+06 4.883594602e+05 4.883594602e+05 4.870770309e+05 4.870770309e+05 1.790250078e+06 1.790250078e+06 0.96 1.004379733e+06 1.004379733e+06 1.518319823e+06 1.518319823e+06 4.157294300e+05 4.157294300e+05 4.145722876e+05 4.145722876e+05 1.634050087e+06 1.634050087e+06 0.98 9.001692667e+05 9.001692667e+05 1.382043610e+06 1.382043610e+06 3.490807953e+05 3.490807953e+05 3.480336820e+05 3.480336820e+05 1.490497128e+06 1.490497128e+06 1.00 8.043081025e+05 8.043081025e+05 1.256614583e+06 1.256614583e+06 2.878214976e+05 2.878214976e+05 2.868671693e+05 2.868671693e+05 1.358357850e+06 1.358357850e+06 1.02 7.159612324e+05 7.159612324e+05 1.140999141e+06 1.140999141e+06 2.317384170e+05 2.317384170e+05 2.308792953e+05 2.308792953e+05 1.236531705e+06 1.236531705e+06 1.04 6.344205474e+05 6.344205474e+05 1.034251165e+06 1.034251165e+06 1.818799677e+05 1.818799677e+05 1.811265434e+05 1.811265434e+05 1.124054415e+06 1.124054415e+06 1.06 5.590606043e+05 5.590606043e+05 9.355413365e+05 9.355413365e+05 1.387468054e+05 1.387468054e+05 1.381543642e+05 1.381543642e+05 1.020062974e+06 1.020062974e+06 1.08 4.893222390e+05 4.893222390e+05 8.441367922e+05 8.441367922e+05 1.057736012e+05 1.057736012e+05 1.053351128e+05 1.053351128e+05 9.237918244e+05 9.237918244e+05 1.10 4.246970903e+05 4.246970903e+05 7.593810504e+05 7.593810504e+05 8.085668426e+04 8.085668426e+04 8.053283346e+04 8.053283346e+04 8.345310122e+05 8.345310122e+05 1.12 3.647427516e+05 3.647427516e+05 6.807061601e+05 6.807061601e+05 6.197005298e+04 6.197005298e+04 6.173217537e+04 6.173217537e+04 7.516603901e+05 7.516603901e+05 1.14 3.090602506e+05 3.090602506e+05 6.076022629e+05 6.076022629e+05 4.761411923e+04 4.761411923e+04 4.743989756e+04 4.743989756e+04 6.746327551e+05 6.746327551e+05 1.16 2.572956163e+05 2.572956163e+05 5.395918593e+05 5.395918593e+05 3.667026830e+04 3.667026830e+04 3.654299814e+04 3.654299814e+04 6.029583020e+05 6.029583020e+05 1.18 2.098032932e+05 2.098032932e+05 4.762415422e+05 4.762415422e+05 2.830011270e+04 2.830011270e+04 2.820835679e+04 2.820835679e+04 5.361935148e+05 5.361935148e+05 1.20 1.670771424e+05 1.670771424e+05 4.171791906e+05 4.171791906e+05 2.188279285e+04 2.188279285e+04 2.181647347e+04 2.181647347e+04 4.739287800e+05 4.739287800e+05 1.22 1.309189561e+05 1.309189561e+05 3.620559608e+05 3.620559608e+05 1.695177097e+04 1.695177097e+04 1.690294773e+04 1.690294773e+04 4.157943254e+05 4.157943254e+05 1.24 1.027786665e+05 1.027786665e+05 3.105354165e+05 3.105354165e+05 1.315303889e+04 1.315303889e+04 1.311715084e+04 1.311715084e+04 3.614647914e+05 3.614647914e+05 1.26 8.083220221e+04 8.083220221e+04 2.623412487e+05 2.623412487e+05 1.022084872e+04 1.022084872e+04 1.019462692e+04 1.019462692e+04 3.106469629e+05 3.106469629e+05 1.28 6.368062015e+04 6.368062015e+04 2.174629106e+05 2.174629106e+05 7.953321933e+03 7.953321933e+03 7.934420438e+03 7.934420438e+03 2.630635064e+05 2.630635064e+05 1.30 5.025067284e+04 5.025067284e+04 1.766966225e+05 1.766966225e+05 6.197111540e+03 6.197111540e+03 6.183370829e+03 6.183370829e+03 2.185584725e+05 2.185584725e+05 1.32 3.971245000e+04 3.971245000e+04 1.409405259e+05 1.409405259e+05 4.834550261e+03 4.834550261e+03 4.824364738e+03 4.824364738e+03 1.779166389e+05 1.779166389e+05 1.34 3.142606877e+04 3.142606877e+04 1.124639839e+05 1.124639839e+05 3.775662925e+03 3.775662925e+03 3.768091761e+03 3.768091761e+03 1.422704637e+05 1.422704637e+05 1.36 2.489624230e+04 2.489624230e+04 8.987023226e+04 8.987023226e+04 2.951766048e+03 2.951766048e+03 2.946035445e+03 2.946035445e+03 1.138228922e+05 1.138228922e+05 1.38 1.974318202e+04 1.974318202e+04 7.191331521e+04 7.191331521e+04 2.309818776e+03 2.309818776e+03 2.305415804e+03 2.305415804e+03 9.119293616e+04 9.119293616e+04 1.40 1.567154979e+04 1.567154979e+04 5.761676025e+04 5.761676025e+04 1.808874067e+03 1.808874067e+03 1.805489386e+03 1.805489386e+03 7.316205105e+04 7.316205105e+04 1.42 1.245058945e+04 1.245058945e+04 4.621783877e+04 4.621783877e+04 1.417614901e+03 1.417614901e+03 1.414997289e+03 1.414997289e+03 5.877035093e+04 5.877035093e+04 1.44 9.899816800e+03 9.899816800e+03 3.711475961e+04 3.711475961e+04 1.111707241e+03 1.111707241e+03 1.109721186e+03 1.109721186e+03 4.726386567e+04 4.726386567e+04 1.46 7.877334023e+03 7.877334023e+03 2.983311266e+04 2.983311266e+04 8.723367801e+02 8.723367801e+02 8.708836705e+02 8.708836705e+02 3.804912219e+04 3.804912219e+04 1.48 6.272118291e+03 6.272118291e+03 2.400019254e+04 2.400019254e+04 6.849000652e+02 6.849000652e+02 6.838701637e+02 6.838701637e+02 3.065906474e+04 3.065906474e+04 1.50 4.996883481e+03 4.996883481e+03 1.932252715e+04 1.932252715e+04 5.380322844e+02 5.380322844e+02 5.373210906e+02 5.373210906e+02 2.472416890e+04 2.472416890e+04 1.52 3.982638395e+03 3.982638395e+03 1.556775027e+04 1.556775027e+04 4.228921301e+02 4.228921301e+02 4.224175228e+02 4.224175228e+02 1.995280349e+04 1.995280349e+04 1.54 3.175407832e+03 3.175407832e+03 1.255088935e+04 1.255088935e+04 3.325672577e+02 3.325672577e+02 3.322636566e+02 3.322636566e+02 1.611283069e+04 1.611283069e+04 1.56 2.532580814e+03 2.532580814e+03 1.012448265e+04 1.012448265e+04 2.616519492e+02 2.616519492e+02 2.614811621e+02 2.614811621e+02 1.301931118e+04 1.301931118e+04 1.58 2.020398711e+03 2.020398711e+03 8.171141014e+03 8.171141014e+03 2.059452848e+02 2.059452848e+02 2.058766524e+02 2.058766524e+02 1.052489970e+04 1.052489970e+04 1.60 1.611939358e+03 1.611939358e+03 6.596608685e+03 6.596608685e+03 1.621397611e+02 1.621397611e+02 1.621524877e+02 1.621524877e+02 8.512152118e+03 8.512152118e+03 1.62 1.286033323e+03 1.286033323e+03 5.326675450e+03 5.326675450e+03 1.276807530e+02 1.276807530e+02 1.277422326e+02 1.277422326e+02 6.886804830e+03 6.886804830e+03 1.64 1.025837364e+03 1.025837364e+03 4.301970261e+03 4.301970261e+03 1.005664463e+02 1.005664463e+02 1.006509733e+02 1.006509733e+02 5.573068134e+03 5.573068134e+03 1.66 8.180442298e+02 8.180442298e+02 3.474807051e+03 3.474807051e+03 7.922356818e+01 7.922356818e+01 7.931102110e+01 7.931102110e+01 4.510682483e+03 4.510682483e+03 1.68 6.520924998e+02 6.520924998e+02 2.806831222e+03 2.806831222e+03 6.241552849e+01 6.241552849e+01 6.249405118e+01 6.249405118e+01 3.651211555e+03 3.651211555e+03 1.70 5.195593953e+02 5.195593953e+02 2.267232338e+03 2.267232338e+03 4.917102336e+01 4.917102336e+01 4.923481946e+01 4.923481946e+01 2.955663441e+03 2.955663441e+03 1.72 4.137245916e+02 4.137245916e+02 1.831246763e+03 1.831246763e+03 3.872685248e+01 3.872685248e+01 3.877336884e+01 3.877336884e+01 2.392584562e+03 2.392584562e+03 1.74 3.292247003e+02 3.292247003e+02 1.478921280e+03 1.478921280e+03 3.048303179e+01 3.048303179e+01 3.051157198e+01 3.051157198e+01 1.936547257e+03 1.936547257e+03 1.76 2.617751209e+02 2.617751209e+02 1.194168886e+03 1.194168886e+03 2.396798180e+01 2.396798180e+01 2.397985508e+01 2.397985508e+01 1.567048343e+03 1.567048343e+03 1.78 2.079392792e+02 2.079392792e+02 9.639425694e+02 9.639425694e+02 1.880827885e+01 1.880827885e+01 1.880638068e+01 1.880638068e+01 1.267650885e+03 1.267650885e+03 1.80 1.649650595e+02 1.649650595e+02 7.777083805e+02 7.777083805e+02 1.471164465e+01 1.471164465e+01 1.469998804e+01 1.469998804e+01 1.025056217e+03 1.025056217e+03 1.82 1.306534615e+02 1.306534615e+02 6.270017076e+02 6.270017076e+02 1.145135332e+01 1.145135332e+01 1.143375310e+01 1.143375310e+01 8.284814544e+02 8.284814544e+02 1.84 1.032745316e+02 1.032745316e+02 5.050783128e+02 5.050783128e+02 8.850875698e+00 8.850875698e+00 8.829998410e+00 8.829998410e+00 6.692171426e+02 6.692171426e+02 1.86 8.144242244e+01 8.144242244e+01 4.064778997e+02 4.064778997e+02 6.771072543e+00 6.771072543e+00 6.748693571e+00 6.748693571e+00 5.401926207e+02 5.401926207e+02 1.88 6.404551041e+01 6.404551041e+01 3.267728836e+02 3.267728836e+02 5.102247849e+00 5.102247849e+00 5.079487370e+00 5.079487370e+00 4.356583895e+02 4.356583895e+02 1.90 5.019247774e+01 5.019247774e+01 2.623726490e+02 2.623726490e+02 3.757999934e+00 3.757999934e+00 3.735501747e+00 3.735501747e+00 3.509933782e+02 3.509933782e+02 1.92 3.916884007e+01 3.916884007e+01 2.103630494e+02 2.103630494e+02 2.670437836e+00 2.670437836e+00 2.648603102e+00 2.648603102e+00 2.824518366e+02 2.824518366e+02 1.94 3.040255437e+01 3.040255437e+01 1.683783823e+02 1.683783823e+02 1.786160058e+00 1.786160058e+00 1.765221767e+00 1.765221767e+00 2.269901017e+02 2.269901017e+02 1.96 2.343576264e+01 2.343576264e+01 1.344878013e+02 1.344878013e+02 1.063181762e+00 1.063181762e+00 1.043265026e+00 1.043265026e+00 1.821381371e+02 1.821381371e+02 1.98 1.790218082e+01 1.790218082e+01 1.071510863e+02 1.071510863e+02 4.685461633e-01 4.685461633e-01 4.497023596e-01 4.497023596e-01 1.458826295e+02 1.458826295e+02 2.00 1.350902376e+01 1.350902376e+01 8.511928665e+01 8.511928665e+01 -2.353734303e-02 -2.353734303e-02 -4.131854460e-02 -4.131854460e-02 1.165881703e+02 1.165881703e+02 2.02 1.002246885e+01 1.002246885e+01 6.737904941e+01 6.737904941e+01 -4.332809092e-01 -4.332809092e-01 -4.500573013e-01 -4.500573013e-01 9.293466190e+01 9.293466190e+01 2.04 7.255795332e+00 7.255795332e+00 5.310863594e+01 5.310863594e+01 -7.765614209e-01 -7.765614209e-01 -7.924013869e-01 -7.924013869e-01 7.384792374e+01 7.384792374e+01 2.06 5.058845099e+00 5.058845099e+00 4.164121084e+01 4.164121084e+01 -1.065823618e+00 -1.065823618e+00 -1.080807950e+00 -1.080807950e+00 5.845893875e+01 5.845893875e+01 2.08 3.314125451e+00 3.314125451e+00 3.243596822e+01 3.243596822e+01 -1.310828417e+00 -1.310828417e+00 -1.325046392e+00 -1.325046392e+00 4.605893884e+01 4.605893884e+01 2.10 1.928526523e+00 1.928526523e+00 2.505439073e+01 2.505439073e+01 -1.519242258e+00 -1.519242258e+00 -1.532787973e+00 -1.532787973e+00 3.607772538e+01 3.607772538e+01 2.12 8.278703720e-01 8.278703720e-01 1.914171037e+01 1.914171037e+01 -1.697100430e+00 -1.697100430e+00 -1.710070399e+00 -1.710070399e+00 2.805238812e+01 2.805238812e+01 2.14 -4.684777216e-02 -4.684777216e-02 1.441049978e+01 1.441049978e+01 -1.849158201e+00 -1.849158201e+00 -1.861646628e+00 -1.861646628e+00 2.160688445e+01 2.160688445e+01 2.16 -7.424875836e-01 -7.424875836e-01 1.062680515e+01 1.062680515e+01 -1.979124505e+00 -1.979124505e+00 -1.991194368e+00 -1.991194368e+00 1.643564193e+01 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