# 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 = 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 1.006095537e+03 1.006095537e+03 nan nan 0.78 nan nan nan nan 9.086263005e+02 9.086263005e+02 nan nan 0.80 nan nan nan nan 8.215364541e+02 8.215364541e+02 nan nan 0.82 nan nan nan nan 7.435301575e+02 7.435301575e+02 nan nan 0.84 nan nan nan nan 6.735110619e+02 6.735110619e+02 nan nan 0.86 nan nan nan nan 6.105468810e+02 6.105468810e+02 nan nan 0.88 9.098081493e+02 9.098081493e+02 nan nan 5.538429335e+02 5.538429335e+02 nan nan 0.90 8.283647498e+02 8.283647498e+02 nan nan 5.027123241e+02 5.027123241e+02 nan nan 0.92 7.548662140e+02 7.548662140e+02 nan nan 4.565607226e+02 4.565607226e+02 nan nan 0.94 6.884494653e+02 6.884494653e+02 nan nan 4.148690230e+02 4.148690230e+02 nan nan 0.96 6.283606130e+02 6.283606130e+02 nan nan 3.771804039e+02 3.771804039e+02 nan nan 0.98 5.739406837e+02 5.739406837e+02 nan nan 3.430932506e+02 3.430932506e+02 8.464078662e+02 8.464078662e+02 1.00 5.246106595e+02 5.246106595e+02 7.278928252e+02 7.278928252e+02 3.122508213e+02 3.122508213e+02 7.756107828e+02 7.756107828e+02 1.02 4.798582200e+02 4.798582200e+02 6.672558294e+02 6.672558294e+02 2.843349122e+02 2.843349122e+02 7.114534197e+02 7.114534197e+02 1.04 4.392270487e+02 4.392270487e+02 6.122288669e+02 6.122288669e+02 2.590604109e+02 2.590604109e+02 6.532572674e+02 6.532572674e+02 1.06 4.023132345e+02 4.023132345e+02 5.622506687e+02 5.622506687e+02 2.361715425e+02 2.361715425e+02 6.004192094e+02 6.004192094e+02 1.08 3.687561125e+02 3.687561125e+02 5.168194954e+02 5.168194954e+02 2.154372573e+02 2.154372573e+02 5.524016263e+02 5.524016263e+02 1.10 3.382316035e+02 3.382316035e+02 4.754896479e+02 4.754896479e+02 1.966503906e+02 1.966503906e+02 5.087246196e+02 5.087246196e+02 1.12 3.104493359e+02 3.104493359e+02 4.378587040e+02 4.378587040e+02 1.796228266e+02 1.796228266e+02 4.689584438e+02 4.689584438e+02 1.14 2.851485548e+02 2.851485548e+02 4.035668736e+02 4.035668736e+02 1.641844721e+02 1.641844721e+02 4.327185795e+02 4.327185795e+02 1.16 2.620942578e+02 2.620942578e+02 3.722915001e+02 3.722915001e+02 1.501817676e+02 1.501817676e+02 3.996608857e+02 3.996608857e+02 1.18 2.410743401e+02 2.410743401e+02 3.437413134e+02 3.437413134e+02 1.374756982e+02 1.374756982e+02 3.694756862e+02 3.694756862e+02 1.20 2.218967004e+02 2.218967004e+02 3.176547502e+02 3.176547502e+02 1.259400331e+02 1.259400331e+02 3.418849835e+02 3.418849835e+02 1.22 2.043876587e+02 2.043876587e+02 2.937970244e+02 2.937970244e+02 1.154608410e+02 1.154608410e+02 3.166387760e+02 3.166387760e+02 1.24 1.883906437e+02 1.883906437e+02 2.719561415e+02 2.719561415e+02 1.059349478e+02 1.059349478e+02 2.935120726e+02 2.935120726e+02 1.26 1.737644314e+02 1.737644314e+02 2.519401955e+02 2.519401955e+02 9.726854916e+01 9.726854916e+01 2.723031998e+02 2.723031998e+02 1.28 1.603809156e+02 1.603809156e+02 2.335771046e+02 2.335771046e+02 8.937728048e+01 8.937728048e+01 2.528309555e+02 2.528309555e+02 1.30 1.481239887e+02 1.481239887e+02 2.167126124e+02 2.167126124e+02 8.218507575e+01 8.218507575e+01 2.349317867e+02 2.349317867e+02 1.32 1.368889329e+02 1.368889329e+02 2.012074533e+02 2.012074533e+02 7.562362496e+01 7.562362496e+01 2.184586908e+02 2.184586908e+02 1.34 1.265809881e+02 1.265809881e+02 1.869358646e+02 1.869358646e+02 6.963117449e+01 6.963117449e+01 2.032792501e+02 2.032792501e+02 1.36 1.171137179e+02 1.171137179e+02 1.737835001e+02 1.737835001e+02 6.415150621e+01 6.415150621e+01 1.892751163e+02 1.892751163e+02 1.38 1.084103260e+02 1.084103260e+02 1.616491989e+02 1.616491989e+02 5.913479078e+01 5.913479078e+01 1.763393441e+02 1.763393441e+02 1.40 1.004011406e+02 1.004011406e+02 1.504413115e+02 1.504413115e+02 5.453603697e+01 5.453603697e+01 1.643752153e+02 1.643752153e+02 1.42 9.302291756e+01 9.302291756e+01 1.400769715e+02 1.400769715e+02 5.031472102e+01 5.031472102e+01 1.532964302e+02 1.532964302e+02 1.44 8.621856764e+01 8.621856764e+01 1.304815301e+02 1.304815301e+02 4.643447565e+01 4.643447565e+01 1.430252821e+02 1.430252821e+02 1.46 7.993652816e+01 7.993652816e+01 1.215874978e+02 1.215874978e+02 4.286262824e+01 4.286262824e+01 1.334915379e+02 1.334915379e+02 1.48 7.413026166e+01 7.413026166e+01 1.133338010e+02 1.133338010e+02 3.956966356e+01 3.956966356e+01 1.246317616e+02 1.246317616e+02 1.50 6.875724343e+01 6.875724343e+01 1.056661972e+02 1.056661972e+02 3.652947078e+01 3.652947078e+01 1.163885008e+02 1.163885008e+02 1.52 6.378000758e+01 6.378000758e+01 9.853550258e+01 9.853550258e+01 3.371859094e+01 3.371859094e+01 1.087109049e+02 1.087109049e+02 1.54 5.916444360e+01 5.916444360e+01 9.189683994e+01 9.189683994e+01 3.111560854e+01 3.111560854e+01 1.015524912e+02 1.015524912e+02 1.56 5.487917040e+01 5.487917040e+01 8.571026759e+01 8.571026759e+01 2.870192271e+01 2.870192271e+01 9.487171180e+01 9.487171180e+01 1.58 5.089693626e+01 5.089693626e+01 7.993940441e+01 7.993940441e+01 2.646058737e+01 2.646058737e+01 8.863050704e+01 8.863050704e+01 1.60 4.719255443e+01 4.719255443e+01 7.455134252e+01 7.455134252e+01 2.437641318e+01 2.437641318e+01 8.279489790e+01 8.279489790e+01 1.62 4.374317221e+01 4.374317221e+01 6.951594302e+01 6.951594302e+01 2.243945517e+01 2.243945517e+01 7.733379671e+01 7.733379671e+01 1.64 4.052828518e+01 4.052828518e+01 6.480568122e+01 6.480568122e+01 2.060249443e+01 2.060249443e+01 7.221915557e+01 7.221915557e+01 1.66 3.752927427e+01 3.752927427e+01 6.039677138e+01 6.039677138e+01 1.891953388e+01 1.891953388e+01 6.742548492e+01 6.742548492e+01 1.68 3.472908482e+01 3.472908482e+01 5.626720844e+01 5.626720844e+01 1.734728456e+01 1.734728456e+01 6.292932854e+01 6.292932854e+01 1.70 3.211228205e+01 3.211228205e+01 5.239670555e+01 5.239670555e+01 1.587741692e+01 1.587741692e+01 5.870985601e+01 5.870985601e+01 1.72 2.966535754e+01 2.966535754e+01 4.876665334e+01 4.876665334e+01 1.450236278e+01 1.450236278e+01 5.474778010e+01 5.474778010e+01 1.74 2.737567659e+01 2.737567659e+01 4.536032355e+01 4.536032355e+01 1.321562136e+01 1.321562136e+01 5.102547590e+01 5.102547590e+01 1.76 2.523167396e+01 2.523167396e+01 4.216230369e+01 4.216230369e+01 1.201124879e+01 1.201124879e+01 4.752688566e+01 4.752688566e+01 1.78 2.322602334e+01 2.322602334e+01 3.915848299e+01 3.915848299e+01 1.088390968e+01 1.088390968e+01 4.423721603e+01 4.423721603e+01 1.80 2.131331080e+01 2.131331080e+01 3.633592022e+01 3.633592022e+01 9.828797400e+00 9.828797400e+00 4.114265474e+01 4.114265474e+01 1.82 1.954896677e+01 1.954896677e+01 3.368272591e+01 3.368272591e+01 8.841562005e+00 8.841562005e+00 3.823069592e+01 3.823069592e+01 1.84 1.789336542e+01 1.789336542e+01 3.118795745e+01 3.118795745e+01 7.918245767e+00 7.918245767e+00 3.549005612e+01 3.549005612e+01 1.86 1.633940056e+01 1.633940056e+01 2.884120019e+01 2.884120019e+01 7.055059277e+00 7.055059277e+00 3.290998852e+01 3.290998852e+01 1.88 1.488092462e+01 1.488092462e+01 2.663319738e+01 2.663319738e+01 6.248694060e+00 6.248694060e+00 3.048063632e+01 3.048063632e+01 1.90 1.351257657e+01 1.351257657e+01 2.452640565e+01 2.452640565e+01 5.496227287e+00 5.496227287e+00 2.819291056e+01 2.819291056e+01 1.92 1.222914234e+01 1.222914234e+01 2.257146256e+01 2.257146256e+01 4.794765412e+00 4.794765412e+00 2.603825053e+01 2.603825053e+01 1.94 1.102582609e+01 1.102582609e+01 2.073094258e+01 2.073094258e+01 4.141590938e+00 4.141590938e+00 2.397917479e+01 2.397917479e+01 1.96 9.898203070e+00 9.898203070e+00 1.899847607e+01 1.899847607e+01 3.534141820e+00 3.534141820e+00 2.206665643e+01 2.206665643e+01 1.98 8.842046563e+00 8.842046563e+00 1.736792012e+01 1.736792012e+01 2.969634281e+00 2.969634281e+00 2.026494116e+01 2.026494116e+01 2.00 7.853651094e+00 7.853651094e+00 1.583397173e+01 1.583397173e+01 2.446045096e+00 2.446045096e+00 1.856813530e+01 1.856813530e+01 2.02 6.929469428e+00 6.929469428e+00 1.439152729e+01 1.439152729e+01 1.961195219e+00 1.961195219e+00 1.697072745e+01 1.697072745e+01 2.04 6.066163995e+00 6.066163995e+00 1.303579607e+01 1.303579607e+01 1.513185507e+00 1.513185507e+00 1.546743519e+01 1.546743519e+01 2.06 5.260594135e+00 5.260594135e+00 1.176229132e+01 1.176229132e+01 1.099695832e+00 1.099695832e+00 1.405335820e+01 1.405335820e+01 2.08 4.509793717e+00 4.509793717e+00 1.056680095e+01 1.056680095e+01 7.187670513e-01 7.187670513e-01 1.272400928e+01 1.272400928e+01 2.10 3.810951988e+00 3.810951988e+00 9.445361364e+00 9.445361364e+00 3.685640045e-01 3.685640045e-01 1.147518370e+01 1.147518370e+01 2.12 3.161397153e+00 3.161397153e+00 8.394234287e+00 8.394234287e+00 4.742566882e-02 4.742566882e-02 1.030285883e+01 1.030285883e+01 2.14 2.558582454e+00 2.558582454e+00 7.409886153e+00 7.409886153e+00 -2.465678103e-01 -2.465678103e-01 9.202918859e+00 9.202918859e+00 2.16 2.000074345e+00 2.000074345e+00 6.488833112e+00 6.488833112e+00 -5.150977057e-01 -5.150977057e-01 8.172015240e+00 8.172015240e+00 2.18 1.483542642e+00 1.483542642e+00 5.627907176e+00 5.627907176e+00 -7.597748726e-01 -7.597748726e-01 7.206702863e+00 7.206702863e+00 2.20 1.006752258e+00 1.006752258e+00 4.824211275e+00 4.824211275e+00 -9.821401486e-01 -9.821401486e-01 6.303697111e+00 6.303697111e+00 2.22 5.676902561e-01 5.676902561e-01 4.074567356e+00 4.074567356e+00 -1.183872164e+00 -1.183872164e+00 5.459872117e+00 5.459872117e+00 2.24 1.642162601e-01 1.642162601e-01 3.376458846e+00 3.376458846e+00 -1.366218867e+00 -1.366218867e+00 4.672237410e+00 4.672237410e+00 2.26 -2.057436497e-01 -2.057436497e-01 2.727381050e+00 2.727381050e+00 -1.530431851e+00 -1.530431851e+00 3.937883906e+00 3.937883906e+00 2.28 -5.443785691e-01 -5.443785691e-01 2.124826019e+00 2.124826019e+00 -1.677687020e+00 -1.677687020e+00 3.254175603e+00 3.254175603e+00 2.30 -8.533615981e-01 -8.533615981e-01 1.566393376e+00 1.566393376e+00 -1.809262210e+00 -1.809262210e+00 2.618519209e+00 2.618519209e+00 2.32 -1.134126579e+00 -1.134126579e+00 1.049783528e+00 1.049783528e+00 -1.926295189e+00 -1.926295189e+00 2.028433758e+00 2.028433758e+00 2.34 -1.388532200e+00 -1.388532200e+00 5.727916303e-01 5.727916303e-01 -2.029846445e+00 -2.029846445e+00 1.481543999e+00 1.481543999e+00 2.36 -1.618237510e+00 -1.618237510e+00 1.333022634e-01 1.333022634e-01 -2.120727947e+00 -2.120727947e+00 9.755744673e-01 9.755744673e-01 2.38 -1.824814521e+00 -1.824814521e+00 -2.706147195e-01 -2.706147195e-01 -2.200020983e+00 -2.200020983e+00 5.083441589e-01 5.083441589e-01 2.40 -2.009769845e+00 -2.009769845e+00 -6.409332702e-01 -6.409332702e-01 -2.268642829e+00 -2.268642829e+00 7.771698343e-02 7.771698343e-02 2.42 -2.174545177e+00 -2.174545177e+00 -9.797060668e-01 -9.797060668e-01 -2.327570680e+00 -2.327570680e+00 -3.183734110e-01 -3.183734110e-01 2.44 -2.320517764e+00 -2.320517764e+00 -1.288664444e+00 -1.288664444e+00 -2.377437492e+00 -2.377437492e+00 -6.816681486e-01 -6.816681486e-01 2.46 -2.449000861e+00 -2.449000861e+00 -1.569513338e+00 -1.569513338e+00 -2.418932404e+00 -2.418932404e+00 -1.014105462e+00 -1.014105462e+00 2.48 -2.561232437e+00 -2.561232437e+00 -1.823704136e+00 -1.823704136e+00 -2.452722915e+00 -2.452722915e+00 -1.317453491e+00 -1.317453491e+00 2.50 -2.658843315e+00 -2.658843315e+00 -2.053007061e+00 -2.053007061e+00 -2.479430469e+00 -2.479430469e+00 -1.593344277e+00 -1.593344277e+00 2.52 -2.742544159e+00 -2.742544159e+00 -2.258959067e+00 -2.258959067e+00 -2.499633130e+00 -2.499633130e+00 -1.843302717e+00 -1.843302717e+00 2.54 -2.813354990e+00 -2.813354990e+00 -2.443028221e+00 -2.443028221e+00 -2.513868212e+00 -2.513868212e+00 -2.069027577e+00 -2.069027577e+00 2.56 -2.872240475e+00 -2.872240475e+00 -2.606620213e+00 -2.606620213e+00 -2.522634811e+00 -2.522634811e+00 -2.272013173e+00 -2.272013173e+00 2.58 -2.920002286e+00 -2.920002286e+00 -2.751079546e+00 -2.751079546e+00 -2.526396248e+00 -2.526396248e+00 -2.453842944e+00 -2.453842944e+00 2.60 -2.957724957e+00 -2.957724957e+00 -2.877690633e+00 -2.877690633e+00 -2.525582455e+00 -2.525582455e+00 -2.615740162e+00 -2.615740162e+00 2.62 -2.986242045e+00 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