# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Adams-J-B-Foiles-S-M-Wolfer-W-G--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1989--Adams-J-B--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 7.175881799e+02 7.175881799e+02 nan nan 0.76 nan nan nan nan 6.405468832e+02 6.405468832e+02 nan nan 0.78 nan nan nan nan 5.722796963e+02 5.722796963e+02 nan nan 0.80 nan nan nan nan 5.117012285e+02 5.117012285e+02 nan nan 0.82 nan nan nan nan 4.578925173e+02 4.578925173e+02 nan nan 0.84 nan nan nan nan 4.100576536e+02 4.100576536e+02 nan nan 0.86 6.175605432e+02 6.175605432e+02 nan nan 3.674860488e+02 3.674860488e+02 nan nan 0.88 5.571058370e+02 5.571058370e+02 nan nan 3.295852685e+02 3.295852685e+02 nan nan 0.90 5.030084185e+02 5.030084185e+02 nan nan 2.958210309e+02 2.958210309e+02 nan nan 0.92 4.545507454e+02 4.545507454e+02 nan nan 2.657263403e+02 2.657263403e+02 nan nan 0.94 4.111140493e+02 4.111140493e+02 nan nan 2.388870627e+02 2.388870627e+02 nan nan 0.96 3.721546956e+02 3.721546956e+02 5.229607997e+02 5.229607997e+02 2.149426428e+02 2.149426428e+02 5.569886575e+02 5.569886575e+02 0.98 3.371793958e+02 3.371793958e+02 4.760848380e+02 4.760848380e+02 1.935657389e+02 1.935657389e+02 5.080811289e+02 5.080811289e+02 1.00 3.057537070e+02 3.057537070e+02 4.338654347e+02 4.338654347e+02 1.744754991e+02 1.744754991e+02 4.640091917e+02 4.640091917e+02 1.02 2.775053071e+02 2.775053071e+02 3.957965362e+02 3.957965362e+02 1.574129623e+02 1.574129623e+02 4.242456306e+02 4.242456306e+02 1.04 2.520930403e+02 2.520930403e+02 3.614381445e+02 3.614381445e+02 1.421541389e+02 1.421541389e+02 3.883221791e+02 3.883221791e+02 1.06 2.292168412e+02 2.292168412e+02 3.303936775e+02 3.303936775e+02 1.285027711e+02 1.285027711e+02 3.558283774e+02 3.558283774e+02 1.08 2.086038898e+02 2.086038898e+02 3.023169333e+02 3.023169333e+02 1.162778419e+02 1.162778419e+02 3.263943403e+02 3.263943403e+02 1.10 1.900181136e+02 1.900181136e+02 2.769009148e+02 2.769009148e+02 1.053227047e+02 1.053227047e+02 2.997004883e+02 2.997004883e+02 1.12 1.732436135e+02 1.732436135e+02 2.538684172e+02 2.538684172e+02 9.549727770e+01 9.549727770e+01 2.754622477e+02 2.754622477e+02 1.14 1.580905500e+02 1.580905500e+02 2.329693084e+02 2.329693084e+02 8.667495407e+01 8.667495407e+01 2.534263695e+02 2.534263695e+02 1.16 1.443886625e+02 1.443886625e+02 2.139817465e+02 2.139817465e+02 7.874076870e+01 7.874076870e+01 2.333662850e+02 2.333662850e+02 1.18 1.319808095e+02 1.319808095e+02 1.967139256e+02 1.967139256e+02 7.160039849e+01 7.160039849e+01 2.150784276e+02 2.150784276e+02 1.20 1.207368322e+02 1.207368322e+02 1.809896477e+02 1.809896477e+02 6.516765744e+01 6.516765744e+01 1.983857970e+02 1.983857970e+02 1.22 1.105362634e+02 1.105362634e+02 1.666505364e+02 1.666505364e+02 5.936313184e+01 5.936313184e+01 1.831305225e+02 1.831305225e+02 1.24 1.012710560e+02 1.012710560e+02 1.535632877e+02 1.535632877e+02 5.411966658e+01 5.411966658e+01 1.691713279e+02 1.691713279e+02 1.26 9.284547387e+01 9.284547387e+01 1.416027297e+02 1.416027297e+02 4.937545884e+01 4.937545884e+01 1.563785550e+02 1.563785550e+02 1.28 8.517451724e+01 8.517451724e+01 1.306588606e+02 1.306588606e+02 4.507759299e+01 4.507759299e+01 1.446414362e+02 1.446414362e+02 1.30 7.817959456e+01 7.817959456e+01 1.206287253e+02 1.206287253e+02 4.117681142e+01 4.117681142e+01 1.338604604e+02 1.338604604e+02 1.32 7.179443091e+01 7.179443091e+01 1.114250566e+02 1.114250566e+02 3.763133064e+01 3.763133064e+01 1.239450073e+02 1.239450073e+02 1.34 6.595344759e+01 6.595344759e+01 1.029716340e+02 1.029716340e+02 3.440379117e+01 3.440379117e+01 1.148119101e+02 1.148119101e+02 1.36 6.060790627e+01 6.060790627e+01 9.519698374e+01 9.519698374e+01 3.146018826e+01 3.146018826e+01 1.063912057e+02 1.063912057e+02 1.38 5.571004439e+01 5.571004439e+01 8.803616170e+01 8.803616170e+01 2.876943634e+01 2.876943634e+01 9.861838712e+01 9.861838712e+01 1.40 5.121638210e+01 5.121638210e+01 8.143484464e+01 8.143484464e+01 2.630802575e+01 2.630802575e+01 9.143344463e+01 9.143344463e+01 1.42 4.708843284e+01 4.708843284e+01 7.534097896e+01 7.534097896e+01 2.404756327e+01 2.404756327e+01 8.478425784e+01 8.478425784e+01 1.44 4.329077300e+01 4.329077300e+01 6.970860750e+01 6.970860750e+01 2.198511938e+01 2.198511938e+01 7.862519052e+01 7.862519052e+01 1.46 3.979337961e+01 3.979337961e+01 6.449710676e+01 6.449710676e+01 2.009594463e+01 2.009594463e+01 7.291503411e+01 7.291503411e+01 1.48 3.656849145e+01 3.656849145e+01 5.967149369e+01 5.967149369e+01 1.836377458e+01 1.836377458e+01 6.761543002e+01 6.761543002e+01 1.50 3.359150971e+01 3.359150971e+01 5.519928464e+01 5.519928464e+01 1.677452588e+01 1.677452588e+01 6.269369518e+01 6.269369518e+01 1.52 3.084096810e+01 3.084096810e+01 5.105046259e+01 5.105046259e+01 1.531493166e+01 1.531493166e+01 5.811871450e+01 5.811871450e+01 1.54 2.829724264e+01 2.829724264e+01 4.719738965e+01 4.719738965e+01 1.397269207e+01 1.397269207e+01 5.386227267e+01 5.386227267e+01 1.56 2.594255309e+01 2.594255309e+01 4.361606593e+01 4.361606593e+01 1.270796243e+01 1.270796243e+01 4.989987331e+01 4.989987331e+01 1.58 2.375393199e+01 2.375393199e+01 4.028472995e+01 4.028472995e+01 1.155716857e+01 1.155716857e+01 4.620919700e+01 4.620919700e+01 1.60 2.173404520e+01 2.173404520e+01 3.718527077e+01 3.718527077e+01 1.047068935e+01 1.047068935e+01 4.276882445e+01 4.276882445e+01 1.62 1.986357856e+01 1.986357856e+01 3.429973633e+01 3.429973633e+01 9.444737772e+00 9.444737772e+00 3.955931080e+01 3.955931080e+01 1.64 1.813211498e+01 1.813211498e+01 3.161171729e+01 3.161171729e+01 8.476177344e+00 8.476177344e+00 3.656497641e+01 3.656497641e+01 1.66 1.652872206e+01 1.652872206e+01 2.910627451e+01 2.910627451e+01 7.562581574e+00 7.562581574e+00 3.377016685e+01 3.377016685e+01 1.68 1.504359096e+01 1.504359096e+01 2.676991939e+01 2.676991939e+01 6.702044829e+00 6.702044829e+00 3.116062293e+01 3.116062293e+01 1.70 1.363653466e+01 1.363653466e+01 2.459058996e+01 2.459058996e+01 5.893190251e+00 5.893190251e+00 2.872301289e+01 2.872301289e+01 1.72 1.234266598e+01 1.234266598e+01 2.255196880e+01 2.255196880e+01 5.134480942e+00 5.134480942e+00 2.644421128e+01 2.644421128e+01 1.74 1.112165423e+01 1.112165423e+01 2.065875324e+01 2.065875324e+01 4.424405984e+00 4.424405984e+00 2.431429068e+01 2.431429068e+01 1.76 9.969484526e+00 9.969484526e+00 1.889407985e+01 1.889407985e+01 3.760487432e+00 3.760487432e+00 2.231761251e+01 2.231761251e+01 1.78 8.882510247e+00 8.882510247e+00 1.724855667e+01 1.724855667e+01 3.140953320e+00 3.140953320e+00 2.045991048e+01 2.045991048e+01 1.80 7.859393332e+00 7.859393332e+00 1.568400773e+01 1.568400773e+01 2.565380624e+00 2.565380624e+00 1.872697372e+01 1.872697372e+01 1.82 6.898192766e+00 6.898192766e+00 1.423856536e+01 1.423856536e+01 2.032156626e+00 2.032156626e+00 1.707733625e+01 1.707733625e+01 1.84 5.996643884e+00 5.996643884e+00 1.287444530e+01 1.287444530e+01 1.539406510e+00 1.539406510e+00 1.554943282e+01 1.554943282e+01 1.86 5.152565844e+00 5.152565844e+00 1.158797359e+01 1.158797359e+01 1.085217051e+00 1.085217051e+00 1.410606527e+01 1.410606527e+01 1.88 4.363742556e+00 4.363742556e+00 1.037574141e+01 1.037574141e+01 6.686047429e-01 6.686047429e-01 1.274499007e+01 1.274499007e+01 1.90 3.627948323e+00 3.627948323e+00 9.234579749e+00 9.234579749e+00 2.869710591e-01 2.869710591e-01 1.146259519e+01 1.146259519e+01 1.92 2.943205199e+00 2.943205199e+00 8.161586158e+00 8.161586158e+00 -6.165913898e-02 -6.165913898e-02 1.025549235e+01 1.025549235e+01 1.94 2.307362212e+00 2.307362212e+00 7.152757924e+00 7.152757924e+00 -3.796612830e-01 -3.796612830e-01 9.120716199e+00 9.120716199e+00 1.96 1.718259741e+00 1.718259741e+00 6.207305400e+00 6.207305400e+00 -6.688620839e-01 -6.688620839e-01 8.054674663e+00 8.054674663e+00 1.98 1.173736379e+00 1.173736379e+00 5.322189071e+00 5.322189071e+00 -9.316626796e-01 -9.316626796e-01 7.055025543e+00 7.055025543e+00 2.00 6.716381859e-01 6.716381859e-01 4.494980912e+00 4.494980912e+00 -1.169503179e+00 -1.169503179e+00 6.118786366e+00 6.118786366e+00 2.02 2.098334129e-01 2.098334129e-01 3.723366915e+00 3.723366915e+00 -1.383717445e+00 -1.383717445e+00 5.243010779e+00 5.243010779e+00 2.04 -2.151437759e-01 -2.151437759e-01 3.004861858e+00 3.004861858e+00 -1.575909332e+00 -1.575909332e+00 4.425099188e+00 4.425099188e+00 2.06 -6.021806948e-01 -6.021806948e-01 2.336853386e+00 2.336853386e+00 -1.746887634e+00 -1.746887634e+00 3.662661246e+00 3.662661246e+00 2.08 -9.552538753e-01 -9.552538753e-01 1.716812998e+00 1.716812998e+00 -1.898748353e+00 -1.898748353e+00 2.953211819e+00 2.953211819e+00 2.10 -1.276299947e+00 -1.276299947e+00 1.142665070e+00 1.142665070e+00 -2.033065672e+00 -2.033065672e+00 2.294170035e+00 2.294170035e+00 2.12 -1.567211593e+00 -1.567211593e+00 6.116177104e-01 6.116177104e-01 -2.151408682e+00 -2.151408682e+00 1.683020447e+00 1.683020447e+00 2.14 -1.829397490e+00 -1.829397490e+00 1.217872961e-01 1.217872961e-01 -2.254814293e+00 -2.254814293e+00 1.117125436e+00 1.117125436e+00 2.16 -2.064779651e+00 -2.064779651e+00 -3.291204642e-01 -3.291204642e-01 -2.344674261e+00 -2.344674261e+00 5.937091445e-01 5.937091445e-01 2.18 -2.276014488e+00 -2.276014488e+00 -7.425573787e-01 -7.425573787e-01 -2.421291515e+00 -2.421291515e+00 1.109818152e-01 1.109818152e-01 2.20 -2.464181838e+00 -2.464181838e+00 -1.119753692e+00 -1.119753692e+00 -2.486071280e+00 -2.486071280e+00 -3.331600989e-01 -3.331600989e-01 2.22 -2.631224551e+00 -2.631224551e+00 -1.464079225e+00 -1.464079225e+00 -2.540031371e+00 -2.540031371e+00 -7.397722939e-01 -7.397722939e-01 2.24 -2.779310492e+00 -2.779310492e+00 -1.777423689e+00 -1.777423689e+00 -2.584067368e+00 -2.584067368e+00 -1.111667608e+00 -1.111667608e+00 2.26 -2.907833457e+00 -2.907833457e+00 -2.061604857e+00 -2.061604857e+00 -2.619013799e+00 -2.619013799e+00 -1.451338459e+00 -1.451338459e+00 2.28 -3.018956993e+00 -3.018956993e+00 -2.318368500e+00 -2.318368500e+00 -2.645647198e+00 -2.645647198e+00 -1.760652650e+00 -1.760652650e+00 2.30 -3.113977679e+00 -3.113977679e+00 -2.549438704e+00 -2.549438704e+00 -2.664781220e+00 -2.664781220e+00 -2.041885864e+00 -2.041885864e+00 2.32 -3.194088651e+00 -3.194088651e+00 -2.755861035e+00 -2.755861035e+00 -2.677252417e+00 -2.677252417e+00 -2.296635545e+00 -2.296635545e+00 2.34 -3.260419057e+00 -3.260419057e+00 -2.939642285e+00 -2.939642285e+00 -2.683401418e+00 -2.683401418e+00 -2.526186516e+00 -2.526186516e+00 2.36 -3.314035646e+00 -3.314035646e+00 -3.102271011e+00 -3.102271011e+00 -2.682744578e+00 -2.682744578e+00 -2.731500685e+00 -2.731500685e+00 2.38 -3.356300021e+00 -3.356300021e+00 -3.245139901e+00 -3.245139901e+00 -2.676299963e+00 -2.676299963e+00 -2.914598942e+00 -2.914598942e+00 2.40 -3.388137103e+00 -3.388137103e+00 -3.369583396e+00 -3.369583396e+00 -2.665244654e+00 -2.665244654e+00 -3.077152839e+00 -3.077152839e+00 2.42 -3.409647811e+00 -3.409647811e+00 -3.476214236e+00 -3.476214236e+00 -2.650026427e+00 -2.650026427e+00 -3.220391845e+00 -3.220391845e+00 2.44 -3.421941839e+00 -3.421941839e+00 -3.566825846e+00 -3.566825846e+00 -2.631056887e+00 -2.631056887e+00 -3.345564625e+00 -3.345564625e+00 2.46 -3.425962544e+00 -3.425962544e+00 -3.642646730e+00 -3.642646730e+00 -2.608716231e+00 -2.608716231e+00 -3.453380877e+00 -3.453380877e+00 2.48 -3.422546548e+00 -3.422546548e+00 -3.704857306e+00 -3.704857306e+00 -2.583355396e+00 -2.583355396e+00 -3.545662548e+00 -3.545662548e+00 2.50 -3.412584608e+00 -3.412584608e+00 -3.754700541e+00 -3.754700541e+00 -2.555298042e+00 -2.555298042e+00 -3.623729364e+00 -3.623729364e+00 2.52 -3.396398005e+00 -3.396398005e+00 -3.792753605e+00 -3.792753605e+00 -2.524842099e+00 -2.524842099e+00 -3.688251668e+00 -3.688251668e+00 2.54 -3.374594407e+00 -3.374594407e+00 -3.819928757e+00 -3.819928757e+00 -2.492311043e+00 -2.492311043e+00 -3.740223029e+00 -3.740223029e+00 2.56 -3.347735197e+00 -3.347735197e+00 -3.837081834e+00 -3.837081834e+00 -2.457359956e+00 -2.457359956e+00 -3.780627388e+00 -3.780627388e+00 2.58 -3.316158736e+00 -3.316158736e+00 -3.844989106e+00 -3.844989106e+00 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