# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Alvi-S-M-A-A-Faiyad-A-Munshi-M-A-M-et-al--Ag-Au # implementation = 2022--Alvi-S-M-A-A--Ag-Au--LAMMPS--ipr1 # composition = AgAu # 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 2.057353055e+03 2.057353055e+03 nan nan 0.80 nan nan nan nan 1.869521296e+03 1.869521296e+03 nan nan 0.82 nan nan nan nan 1.701060433e+03 1.701060433e+03 nan nan 0.84 nan nan nan nan 1.549726491e+03 1.549726491e+03 nan nan 0.86 nan nan nan nan 1.413566569e+03 1.413566569e+03 nan nan 0.88 nan nan nan nan 1.290876585e+03 1.290876585e+03 nan nan 0.90 1.794338788e+03 1.794338788e+03 nan nan 1.180165878e+03 1.180165878e+03 nan nan 0.92 1.643387489e+03 1.643387489e+03 nan nan 1.080127441e+03 1.080127441e+03 nan nan 0.94 1.506754676e+03 1.506754676e+03 nan nan 9.896127318e+02 9.896127318e+02 nan nan 0.96 1.382922032e+03 1.382922032e+03 nan nan 9.076103471e+02 9.076103471e+02 nan nan 0.98 1.270549791e+03 1.270549791e+03 1.963368160e+03 1.963368160e+03 8.332278878e+02 8.332278878e+02 nan nan 1.00 1.168453484e+03 1.168453484e+03 1.806276788e+03 1.806276788e+03 7.656764572e+02 7.656764572e+02 2.337449225e+03 2.337449225e+03 1.02 1.075584074e+03 1.075584074e+03 1.663394237e+03 1.663394237e+03 7.042574197e+02 7.042574197e+02 2.153581412e+03 2.153581412e+03 1.04 9.910108822e+02 9.910108822e+02 1.533281113e+03 1.533281113e+03 6.483510172e+02 6.483510172e+02 1.986097080e+03 1.986097080e+03 1.06 9.139068821e+02 9.139068821e+02 1.414659262e+03 1.414659262e+03 5.974065670e+02 5.974065670e+02 1.833359006e+03 1.833359006e+03 1.08 8.435360242e+02 8.435360242e+02 1.306391951e+03 1.306391951e+03 5.509340136e+02 5.509340136e+02 1.693910895e+03 1.693910895e+03 1.10 7.792422477e+02 7.792422477e+02 1.207466692e+03 1.207466692e+03 5.084966033e+02 5.084966033e+02 1.566455436e+03 1.566455436e+03 1.12 7.204399542e+02 7.204399542e+02 1.116980358e+03 1.116980358e+03 4.697045340e+02 4.697045340e+02 1.449835277e+03 1.449835277e+03 1.14 6.666057324e+02 6.666057324e+02 1.034126262e+03 1.034126262e+03 4.342094396e+02 4.342094396e+02 1.343016509e+03 1.343016509e+03 1.16 6.172711311e+02 6.172711311e+02 9.581828846e+02 9.581828846e+02 4.016995727e+02 4.016995727e+02 1.245074253e+03 1.245074253e+03 1.18 5.720163594e+02 5.720163594e+02 8.885040516e+02 8.885040516e+02 3.718956056e+02 3.718956056e+02 1.155180099e+03 1.155180099e+03 1.20 5.304647736e+02 5.304647736e+02 8.245103441e+02 8.245103441e+02 3.445469555e+02 3.445469555e+02 1.072591120e+03 1.072591120e+03 1.22 4.922780369e+02 4.922780369e+02 7.656815459e+02 7.656815459e+02 3.194285586e+02 3.194285586e+02 9.966402366e+02 9.966402366e+02 1.24 4.571518775e+02 4.571518775e+02 7.114768031e+02 7.114768031e+02 2.963380426e+02 2.963380426e+02 9.267277686e+02 9.267277686e+02 1.26 4.248123525e+02 4.248123525e+02 6.612196574e+02 6.612196574e+02 2.750932370e+02 2.750932370e+02 8.623140096e+02 8.623140096e+02 1.28 3.950125543e+02 3.950125543e+02 6.146393495e+02 6.146393495e+02 2.555299777e+02 2.555299777e+02 8.029126800e+02 8.029126800e+02 1.30 3.675297094e+02 3.675297094e+02 5.715050029e+02 5.715050029e+02 2.375001738e+02 2.375001738e+02 7.480851620e+02 7.480851620e+02 1.32 3.421626095e+02 3.421626095e+02 5.315762270e+02 5.315762270e+02 2.208700952e+02 2.208700952e+02 6.974354018e+02 6.974354018e+02 1.34 3.187293390e+02 3.187293390e+02 4.943660000e+02 4.943660000e+02 2.055188587e+02 2.055188587e+02 6.506054027e+02 6.506054027e+02 1.36 2.970652640e+02 2.970652640e+02 4.596608751e+02 4.596608751e+02 1.913370875e+02 1.913370875e+02 6.072709681e+02 6.072709681e+02 1.38 2.770212429e+02 2.770212429e+02 4.273794839e+02 4.273794839e+02 1.782257189e+02 1.782257189e+02 5.670232502e+02 5.670232502e+02 1.40 2.584620402e+02 2.584620402e+02 3.974144279e+02 3.974144279e+02 1.660949475e+02 1.660949475e+02 5.292813855e+02 5.292813855e+02 1.42 2.412649148e+02 2.412649148e+02 3.696421714e+02 3.696421714e+02 1.548632845e+02 1.548632845e+02 4.939414882e+02 4.939414882e+02 1.44 2.253183609e+02 2.253183609e+02 3.439304757e+02 3.439304757e+02 1.444567187e+02 1.444567187e+02 4.609159699e+02 4.609159699e+02 1.46 2.105204890e+02 2.105204890e+02 3.201431849e+02 3.201431849e+02 1.348076378e+02 1.348076378e+02 4.301013800e+02 4.301013800e+02 1.48 1.965011042e+02 1.965011042e+02 2.977749188e+02 2.977749188e+02 1.256695475e+02 1.256695475e+02 4.007342285e+02 4.007342285e+02 1.50 1.819367575e+02 1.819367575e+02 2.750417533e+02 2.750417533e+02 1.161604395e+02 1.161604395e+02 3.706154052e+02 3.706154052e+02 1.52 1.671349184e+02 1.671349184e+02 2.523297151e+02 2.523297151e+02 1.064855740e+02 1.064855740e+02 3.404011747e+02 3.404011747e+02 1.54 1.525100730e+02 1.525100730e+02 2.301650634e+02 2.301650634e+02 9.692154494e+01 9.692154494e+01 3.108324682e+02 3.108324682e+02 1.56 1.383560021e+02 1.383560021e+02 2.089122124e+02 2.089122124e+02 8.766446633e+01 8.766446633e+01 2.824248796e+02 2.824248796e+02 1.58 1.248729230e+02 1.248729230e+02 1.888110155e+02 1.888110155e+02 7.884806675e+01 7.884806675e+01 2.555203712e+02 2.555203712e+02 1.60 1.121891645e+02 1.121891645e+02 1.700064144e+02 1.700064144e+02 7.055813993e+01 7.055813993e+01 2.303284044e+02 2.303284044e+02 1.62 1.003783742e+02 1.003783742e+02 1.525718713e+02 1.525718713e+02 6.284401643e+01 6.284401643e+01 2.069584822e+02 2.069584822e+02 1.64 8.947314532e+01 8.947314532e+01 1.365278345e+02 1.365278345e+02 5.572764883e+01 5.572764883e+01 1.854458151e+02 1.854458151e+02 1.66 7.947576255e+01 7.947576255e+01 1.218562191e+02 1.218562191e+02 4.921077566e+01 4.921077566e+01 1.657714668e+02 1.657714668e+02 1.68 7.036662050e+01 7.036662050e+01 1.085116837e+02 1.085116837e+02 4.328053413e+01 4.328053413e+01 1.478780617e+02 1.478780617e+02 1.70 6.211079008e+01 6.211079008e+01 9.643036371e+01 9.643036371e+01 3.791383799e+01 3.791383799e+01 1.316819640e+02 1.316819640e+02 1.72 5.466309799e+01 5.466309799e+01 8.553657372e+01 8.553657372e+01 3.308076418e+01 3.308076418e+01 1.170826367e+02 1.170826367e+02 1.74 4.797202095e+01 4.797202095e+01 7.574789649e+01 7.574789649e+01 2.874714917e+01 2.874714917e+01 1.039697610e+02 1.039697610e+02 1.76 4.198264151e+01 4.198264151e+01 6.697900155e+01 6.697900155e+01 2.487655988e+01 2.487655988e+01 9.222858655e+01 9.222858655e+01 1.78 3.663885810e+01 3.663885810e+01 5.914445919e+01 5.914445919e+01 2.143176718e+01 2.143176718e+01 8.174388459e+01 8.174388459e+01 1.80 3.188500937e+01 3.188500937e+01 5.216077042e+01 5.216077042e+01 1.837582913e+01 1.837582913e+01 7.240280716e+01 7.240280716e+01 1.82 2.766703869e+01 2.766703869e+01 4.594778545e+01 4.594778545e+01 1.567286749e+01 1.567286749e+01 6.409689297e+01 6.409689297e+01 1.84 2.393330057e+01 2.393330057e+01 4.042964980e+01 4.042964980e+01 1.328860558e+01 1.328860558e+01 5.672341283e+01 5.672341283e+01 1.86 2.063509082e+01 2.063509082e+01 3.553538912e+01 3.553538912e+01 1.119072192e+01 1.119072192e+01 5.018620888e+01 5.018620888e+01 1.88 1.772696378e+01 1.772696378e+01 3.119921880e+01 3.119921880e+01 9.349061979e+00 9.349061979e+00 4.439614826e+01 4.439614826e+01 1.90 1.516688984e+01 1.516688984e+01 2.736064974e+01 2.736064974e+01 7.735743315e+00 7.735743315e+00 3.927128947e+01 3.927128947e+01 1.92 1.291629262e+01 1.291629262e+01 2.396444318e+01 2.396444318e+01 6.325180623e+00 6.325180623e+00 3.473683626e+01 3.473683626e+01 1.94 1.093999804e+01 1.093999804e+01 2.096045741e+01 2.096045741e+01 5.094051929e+00 5.094051929e+00 3.072493865e+01 3.072493865e+01 1.96 9.206121475e+00 9.206121475e+00 1.830342091e+01 1.830342091e+01 4.021223561e+00 4.021223561e+00 2.717438918e+01 2.717438918e+01 1.98 7.685911064e+00 7.685911064e+00 1.595265562e+01 1.595265562e+01 3.087645853e+00 3.087645853e+00 2.403024823e+01 2.403024823e+01 2.00 6.353563289e+00 6.353563289e+00 1.387177112e+01 1.387177112e+01 2.276230374e+00 2.276230374e+00 2.124342724e+01 2.124342724e+01 2.02 5.186022657e+00 5.186022657e+00 1.202834495e+01 1.202834495e+01 1.571716539e+00 1.571716539e+00 1.877025119e+01 1.877025119e+01 2.04 4.162773117e+00 4.162773117e+00 1.039359853e+01 1.039359853e+01 9.605327109e-01 9.605327109e-01 1.657201442e+01 1.657201442e+01 2.06 3.265629043e+00 3.265629043e+00 8.942078583e+00 8.942078583e+00 4.306570050e-01 4.306570050e-01 1.461454302e+01 1.461454302e+01 2.08 2.478530052e+00 2.478530052e+00 7.651348881e+00 7.651348881e+00 -2.851935142e-02 -2.851935142e-02 1.286777123e+01 1.286777123e+01 2.10 1.787342715e+00 1.787342715e+00 6.501694170e+00 6.501694170e+00 -4.263240739e-01 -4.263240739e-01 1.130533706e+01 1.130533706e+01 2.12 1.179672408e+00 1.179672408e+00 5.475828463e+00 5.475828463e+00 -7.709291189e-01 -7.709291189e-01 9.904202111e+00 9.904202111e+00 2.14 6.446860671e-01 6.446860671e-01 4.558616877e+00 4.558616877e+00 -1.069468718e+00 -1.069468718e+00 8.644296772e+00 8.644296772e+00 2.16 1.729469124e-01 1.729469124e-01 3.736827701e+00 3.736827701e+00 -1.328149436e+00 -1.328149436e+00 7.508192057e+00 7.508192057e+00 2.18 -2.437380712e-01 -2.437380712e-01 2.998923550e+00 2.998923550e+00 -1.552351729e+00 -1.552351729e+00 6.480798765e+00 6.480798765e+00 2.20 -6.124585000e-01 -6.124585000e-01 2.334872233e+00 2.334872233e+00 -1.746723407e+00 -1.746723407e+00 5.549092742e+00 5.549092742e+00 2.22 -9.393286184e-01 -9.393286184e-01 1.735974173e+00 1.735974173e+00 -1.915264874e+00 -1.915264874e+00 4.701865887e+00 4.701865887e+00 2.24 -1.229603433e+00 -1.229603433e+00 1.194705788e+00 1.194705788e+00 -2.061406442e+00 -2.061406442e+00 3.929501632e+00 3.929501632e+00 2.26 -1.487783860e+00 -1.487783860e+00 7.045776215e-01 7.045776215e-01 -2.188078323e+00 -2.188078323e+00 3.223773014e+00 3.223773014e+00 2.28 -1.717711154e+00 -1.717711154e+00 2.600068471e-01 2.600068471e-01 -2.297773483e+00 -2.297773483e+00 2.577662301e+00 2.577662301e+00 2.30 -1.922651538e+00 -1.922651538e+00 -1.437970594e-01 -1.437970594e-01 -2.392603967e+00 -2.392603967e+00 1.985200285e+00 1.985200285e+00 2.32 -2.105371822e+00 -2.105371822e+00 -5.109345691e-01 -5.109345691e-01 -2.474351215e+00 -2.474351215e+00 1.441323498e+00 1.441323498e+00 2.34 -2.268206561e+00 -2.268206561e+00 -8.449069712e-01 -8.449069712e-01 -2.544510744e+00 -2.544510744e+00 9.417434965e-01 9.417434965e-01 2.36 -2.413117650e+00 -2.413117650e+00 -1.148697107e+00 -1.148697107e+00 -2.604331794e+00 -2.604331794e+00 4.828166790e-01 4.828166790e-01 2.38 -2.541747030e+00 -2.541747030e+00 -1.424840826e+00 -1.424840826e+00 -2.654852377e+00 -2.654852377e+00 6.141843686e-02 6.141843686e-02 2.40 -2.655463078e+00 -2.655463078e+00 -1.675489986e+00 -1.675489986e+00 -2.696930128e+00 -2.696930128e+00 -3.251578034e-01 -3.251578034e-01 2.42 -2.755402041e+00 -2.755402041e+00 -1.902468745e+00 -1.902468745e+00 -2.731269844e+00 -2.731269844e+00 -6.792619357e-01 -6.792619357e-01 2.44 -2.842531111e+00 -2.842531111e+00 -2.107358682e+00 -2.107358682e+00 -2.758465464e+00 -2.758465464e+00 -1.002973734e+00 -1.002973734e+00 2.46 -2.917740375e+00 -2.917740375e+00 -2.291622345e+00 -2.291622345e+00 -2.779061292e+00 -2.779061292e+00 -1.298227775e+00 -1.298227775e+00 2.48 -2.981867955e+00 -2.981867955e+00 -2.456637673e+00 -2.456637673e+00 -2.793568690e+00 -2.793568690e+00 -1.566849161e+00 -1.566849161e+00 2.50 -3.035702947e+00 -3.035702947e+00 -2.603702763e+00 -2.603702763e+00 -2.802467967e+00 -2.802467967e+00 -1.810559540e+00 -1.810559540e+00 2.52 -3.079988045e+00 -3.079988045e+00 -2.734043297e+00 -2.734043297e+00 -2.806210068e+00 -2.806210068e+00 -2.030982588e+00 -2.030982588e+00 2.54 -3.115422039e+00 -3.115422039e+00 -2.848824314e+00 -2.848824314e+00 -2.805218170e+00 -2.805218170e+00 -2.229649225e+00 -2.229649225e+00 2.56 -3.142662176e+00 -3.142662176e+00 -2.949143558e+00 -2.949143558e+00 -2.799889200e+00 -2.799889200e+00 -2.408002559e+00 -2.408002559e+00 2.58 -3.162326409e+00 -3.162326409e+00 -3.036031917e+00 -3.036031917e+00 -2.790595273e+00 -2.790595273e+00 -2.567402574e+00 -2.567402574e+00 2.60 -3.174995523e+00 -3.174995523e+00 -3.110457258e+00 -3.110457258e+00 -2.777685058e+00 -2.777685058e+00 -2.709130588e+00 -2.709130588e+00 2.62 -3.181215161e+00 -3.181215161e+00 -3.173328053e+00 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