# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--LAMMPS--ipr1 # composition = AgCu # 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 2024-11-27 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 9.001472018e+02 9.001472018e+02 nan nan 0.80 nan nan nan nan 8.359155486e+02 8.359155486e+02 nan nan 0.82 nan nan nan nan 7.760765893e+02 7.760765893e+02 nan nan 0.84 nan nan nan nan 7.203393306e+02 7.203393306e+02 nan nan 0.86 nan nan nan nan 6.684315492e+02 6.684315492e+02 nan nan 0.88 nan nan nan nan 6.200986077e+02 6.200986077e+02 nan nan 0.90 8.737750066e+02 8.737750066e+02 nan nan 5.751023443e+02 5.751023443e+02 nan nan 0.92 8.105842203e+02 8.105842203e+02 nan nan 5.332200337e+02 5.332200337e+02 nan nan 0.94 7.517638621e+02 7.517638621e+02 nan nan 4.942434091e+02 4.942434091e+02 nan nan 0.96 6.970214680e+02 6.970214680e+02 nan nan 4.579777458e+02 4.579777458e+02 nan nan 0.98 6.460836122e+02 6.460836122e+02 9.677258528e+02 9.677258528e+02 4.242410037e+02 4.242410037e+02 nan nan 1.00 5.986946953e+02 5.986946953e+02 8.973640489e+02 8.973640489e+02 3.928630191e+02 3.928630191e+02 9.925499291e+02 9.925499291e+02 1.02 5.546158122e+02 5.546158122e+02 8.318999033e+02 8.318999033e+02 3.636847501e+02 3.636847501e+02 9.216736543e+02 9.216736543e+02 1.04 5.136236879e+02 5.136236879e+02 7.710034945e+02 7.710034945e+02 3.365575679e+02 3.365575679e+02 8.556521318e+02 8.556521318e+02 1.06 4.755096791e+02 4.755096791e+02 7.143665109e+02 7.143665109e+02 3.113425912e+02 3.113425912e+02 7.941629629e+02 7.941629629e+02 1.08 4.400788413e+02 4.400788413e+02 6.617008718e+02 6.617008718e+02 2.879100643e+02 2.879100643e+02 7.369046037e+02 7.369046037e+02 1.10 4.071490505e+02 4.071490505e+02 6.127374324e+02 6.127374324e+02 2.661387718e+02 2.661387718e+02 6.835950456e+02 6.835950456e+02 1.12 3.765501813e+02 3.765501813e+02 5.672247692e+02 5.672247692e+02 2.459154913e+02 2.459154913e+02 6.339705791e+02 6.339705791e+02 1.14 3.481233381e+02 3.481233381e+02 5.249280446e+02 5.249280446e+02 2.271344806e+02 2.271344806e+02 5.877846357e+02 5.877846357e+02 1.16 3.217201317e+02 3.217201317e+02 4.856279391e+02 4.856279391e+02 2.096969957e+02 2.096969957e+02 5.448066990e+02 5.448066990e+02 1.18 2.972020029e+02 2.972020029e+02 4.491196528e+02 4.491196528e+02 1.935108405e+02 1.935108405e+02 5.048212846e+02 5.048212846e+02 1.20 2.744395894e+02 2.744395894e+02 4.152119695e+02 4.152119695e+02 1.784899442e+02 1.784899442e+02 4.676269851e+02 4.676269851e+02 1.22 2.533121302e+02 2.533121302e+02 3.837263783e+02 3.837263783e+02 1.645539649e+02 1.645539649e+02 4.330355707e+02 4.330355707e+02 1.24 2.337069102e+02 2.337069102e+02 3.544962527e+02 3.544962527e+02 1.516279194e+02 1.516279194e+02 4.008711498e+02 4.008711498e+02 1.26 2.155187380e+02 2.155187380e+02 3.273660802e+02 3.273660802e+02 1.396418354e+02 1.396418354e+02 3.709693798e+02 3.709693798e+02 1.28 1.986494577e+02 1.986494577e+02 3.021907401e+02 3.021907401e+02 1.285304256e+02 1.285304256e+02 3.431767273e+02 3.431767273e+02 1.30 1.830074911e+02 1.830074911e+02 2.788348292e+02 2.788348292e+02 1.182327836e+02 1.182327836e+02 3.173497761e+02 3.173497761e+02 1.32 1.685074099e+02 1.685074099e+02 2.571720282e+02 2.571720282e+02 1.086920978e+02 1.086920978e+02 2.933545766e+02 2.933545766e+02 1.34 1.550695329e+02 1.550695329e+02 2.370845087e+02 2.370845087e+02 9.985538390e+01 9.985538390e+01 2.710660369e+02 2.710660369e+02 1.36 1.426195523e+02 1.426195523e+02 2.184623795e+02 2.184623795e+02 9.167323538e+01 9.167323538e+01 2.503673534e+02 2.503673534e+02 1.38 1.310881801e+02 1.310881801e+02 2.012031660e+02 2.012031660e+02 8.409958812e+01 8.409958812e+01 2.311494745e+02 2.311494745e+02 1.40 1.204108196e+02 1.204108196e+02 1.852113240e+02 1.852113240e+02 7.709150145e+01 7.709150145e+01 2.133106005e+02 2.133106005e+02 1.42 1.105272571e+02 1.105272571e+02 1.703977851e+02 1.703977851e+02 7.060895285e+01 7.060895285e+01 1.967557146e+02 1.967557146e+02 1.44 1.013813731e+02 1.013813731e+02 1.566795293e+02 1.566795293e+02 6.461464531e+01 6.461464531e+01 1.813961418e+02 1.813961418e+02 1.46 9.292087214e+01 9.292087214e+01 1.439791874e+02 1.439791874e+02 5.907382772e+01 5.907382772e+01 1.671491383e+02 1.671491383e+02 1.48 8.509703069e+01 8.509703069e+01 1.322246672e+02 1.322246672e+02 5.395412652e+01 5.395412652e+01 1.539375053e+02 1.539375053e+02 1.50 7.786445988e+01 7.786445988e+01 1.213488039e+02 1.213488039e+02 4.922538785e+01 4.922538785e+01 1.416892271e+02 1.416892271e+02 1.52 7.118088495e+01 7.118088495e+01 1.112890343e+02 1.112890343e+02 4.485953062e+01 4.485953062e+01 1.303371338e+02 1.303371338e+02 1.54 6.500693795e+01 6.500693795e+01 1.019870905e+02 1.019870905e+02 4.083040836e+01 4.083040836e+01 1.198185836e+02 1.198185836e+02 1.56 5.930596416e+01 5.930596416e+01 9.338871407e+01 9.338871407e+01 3.711368026e+01 3.711368026e+01 1.100751665e+02 1.100751665e+02 1.58 5.404384134e+01 5.404384134e+01 8.544338900e+01 8.544338900e+01 3.368669086e+01 3.368669086e+01 1.010524268e+02 1.010524268e+02 1.60 4.918881014e+01 4.918881014e+01 7.810409131e+01 7.810409131e+01 3.052835697e+01 3.052835697e+01 9.269960300e+01 9.269960300e+01 1.62 4.471131593e+01 4.471131593e+01 7.132705540e+01 7.132705540e+01 2.761906239e+01 2.761906239e+01 8.496938430e+01 8.496938430e+01 1.64 4.058386090e+01 4.058386090e+01 6.507155563e+01 6.507155563e+01 2.494055940e+01 2.494055940e+01 7.781768346e+01 7.781768346e+01 1.66 3.678086552e+01 3.678086552e+01 5.929970166e+01 5.929970166e+01 2.247587645e+01 2.247587645e+01 7.120342323e+01 7.120342323e+01 1.68 3.327853941e+01 3.327853941e+01 5.397624772e+01 5.397624772e+01 2.020923216e+01 2.020923216e+01 6.508833732e+01 6.508833732e+01 1.70 3.005476046e+01 3.005476046e+01 4.906841411e+01 4.906841411e+01 1.812595487e+01 1.812595487e+01 5.943678388e+01 5.943678388e+01 1.72 2.708896178e+01 2.708896178e+01 4.454572016e+01 4.454572016e+01 1.621240729e+01 1.621240729e+01 5.421557087e+01 5.421557087e+01 1.74 2.436202641e+01 2.436202641e+01 4.037982871e+01 4.037982871e+01 1.445591642e+01 1.445591642e+01 4.939379316e+01 4.939379316e+01 1.76 2.185618858e+01 2.185618858e+01 3.654440030e+01 3.654440030e+01 1.284470778e+01 1.284470778e+01 4.494267973e+01 4.494267973e+01 1.78 1.955494168e+01 1.955494168e+01 3.301495718e+01 3.301495718e+01 1.136784414e+01 1.136784414e+01 4.083545098e+01 4.083545098e+01 1.80 1.744295235e+01 1.744295235e+01 2.976875646e+01 2.976875646e+01 1.001516832e+01 1.001516832e+01 3.704718550e+01 3.704718550e+01 1.82 1.550598008e+01 1.550598008e+01 2.678467126e+01 2.678467126e+01 8.777249617e+00 8.777249617e+00 3.355469509e+01 3.355469509e+01 1.84 1.373080227e+01 1.373080227e+01 2.404308009e+01 2.404308009e+01 7.645333981e+00 7.645333981e+00 3.033640828e+01 3.033640828e+01 1.86 1.210514429e+01 1.210514429e+01 2.152576348e+01 2.152576348e+01 6.611297393e+00 6.611297393e+00 2.737226139e+01 2.737226139e+01 1.88 1.061761403e+01 1.061761403e+01 1.921580729e+01 1.921580729e+01 5.667602318e+00 5.667602318e+00 2.464359654e+01 2.464359654e+01 1.90 9.257641012e+00 9.257641012e+00 1.709751278e+01 1.709751278e+01 4.807257169e+00 4.807257169e+00 2.213306663e+01 2.213306663e+01 1.92 8.015419471e+00 8.015419471e+00 1.515631251e+01 1.515631251e+01 4.023778416e+00 4.023778416e+00 1.982454634e+01 1.982454634e+01 1.94 6.881855190e+00 6.881855190e+00 1.337869180e+01 1.337869180e+01 3.311155202e+00 3.311155202e+00 1.770304903e+01 1.770304903e+01 1.96 5.848516066e+00 5.848516066e+00 1.175211566e+01 1.175211566e+01 2.663816439e+00 2.663816439e+00 1.575464926e+01 1.575464926e+01 1.98 4.907585849e+00 4.907585849e+00 1.026496048e+01 1.026496048e+01 2.076600019e+00 2.076600019e+00 1.396641023e+01 1.396641023e+01 2.00 4.051821038e+00 4.051821038e+00 8.906450334e+00 8.906450334e+00 1.544724131e+00 1.544724131e+00 1.232631611e+01 1.232631611e+01 2.02 3.274510772e+00 3.274510772e+00 7.666597684e+00 7.666597684e+00 1.063760569e+00 1.063760569e+00 1.082320897e+01 1.082320897e+01 2.04 2.569439297e+00 2.569439297e+00 6.536147958e+00 6.536147958e+00 6.296097586e-01 6.296097586e-01 9.446729637e+00 9.446729637e+00 2.06 1.930851076e+00 1.930851076e+00 5.506527975e+00 5.506527975e+00 2.384775418e-01 2.384775418e-01 8.187262755e+00 8.187262755e+00 2.08 1.353418270e+00 1.353418270e+00 4.569797884e+00 4.569797884e+00 -1.131464567e-01 -1.131464567e-01 7.035885385e+00 7.035885385e+00 2.10 8.322103534e-01 8.322103534e-01 3.718606278e+00 3.718606278e+00 -4.285090416e-01 -4.285090416e-01 5.984318998e+00 5.984318998e+00 2.12 3.626659041e-01 3.626659041e-01 2.946148487e+00 2.946148487e+00 -7.106122139e-01 -7.106122139e-01 5.024884797e+00 5.024884797e+00 2.14 -5.943372912e-02 -5.943372912e-02 2.246127666e+00 2.246127666e+00 -9.622306836e-01 -9.622306836e-01 4.150461971e+00 4.150461971e+00 2.16 -4.379889707e-01 -4.379889707e-01 1.612718524e+00 1.612718524e+00 -1.185928194e+00 -1.185928194e+00 3.354448734e+00 3.354448734e+00 2.18 -7.766048068e-01 -7.766048068e-01 1.040533627e+00 1.040533627e+00 -1.384072674e+00 -1.384072674e+00 2.630726075e+00 2.630726075e+00 2.20 -1.078612069e+00 -1.078612069e+00 5.245919487e-01 5.245919487e-01 -1.558850394e+00 -1.558850394e+00 1.973623866e+00 1.973623866e+00 2.22 -1.347087224e+00 -1.347087224e+00 6.028960956e-02 6.028960956e-02 -1.712279119e+00 -1.712279119e+00 1.377889306e+00 1.377889306e+00 2.24 -1.584870765e+00 -1.584870765e+00 -3.566273102e-01 -3.566273102e-01 -1.846220337e+00 -1.846220337e+00 8.386575372e-01 8.386575372e-01 2.26 -1.794584374e+00 -1.794584374e+00 -7.300881473e-01 -7.300881473e-01 -1.962390667e+00 -1.962390667e+00 3.514241867e-01 3.514241867e-01 2.28 -1.978646861e+00 -1.978646861e+00 -1.063721214e+00 -1.063721214e+00 -2.062372450e+00 -2.062372450e+00 -8.798016715e-02 -8.798016715e-02 2.30 -2.139288974e+00 -2.139288974e+00 -1.360875711e+00 -1.360875711e+00 -2.147623594e+00 -2.147623594e+00 -4.834137830e-01 -4.834137830e-01 2.32 -2.278567221e+00 -2.278567221e+00 -1.624642156e+00 -1.624642156e+00 -2.219486755e+00 -2.219486755e+00 -8.384459605e-01 -8.384459605e-01 2.34 -2.398376674e+00 -2.398376674e+00 -1.857871325e+00 -1.857871325e+00 -2.279197844e+00 -2.279197844e+00 -1.156377668e+00 -1.156377668e+00 2.36 -2.500462892e+00 -2.500462892e+00 -2.063191886e+00 -2.063191886e+00 -2.327893949e+00 -2.327893949e+00 -1.440260778e+00 -1.440260778e+00 2.38 -2.586433013e+00 -2.586433013e+00 -2.243026805e+00 -2.243026805e+00 -2.366620698e+00 -2.366620698e+00 -1.692915991e+00 -1.692915991e+00 2.40 -2.657766035e+00 -2.657766035e+00 -2.399608556e+00 -2.399608556e+00 -2.396339087e+00 -2.396339087e+00 -1.916949474e+00 -1.916949474e+00 2.42 -2.715822389e+00 -2.715822389e+00 -2.534993287e+00 -2.534993287e+00 -2.417931834e+00 -2.417931834e+00 -2.114768393e+00 -2.114768393e+00 2.44 -2.761852824e+00 -2.761852824e+00 -2.651073962e+00 -2.651073962e+00 -2.432209282e+00 -2.432209282e+00 -2.288595347e+00 -2.288595347e+00 2.46 -2.797006649e+00 -2.797006649e+00 -2.749592562e+00 -2.749592562e+00 -2.439914860e+00 -2.439914860e+00 -2.440481782e+00 -2.440481782e+00 2.48 -2.822339400e+00 -2.822339400e+00 -2.832151429e+00 -2.832151429e+00 -2.441730179e+00 -2.441730179e+00 -2.572320499e+00 -2.572320499e+00 2.50 -2.838819947e+00 -2.838819947e+00 -2.900223790e+00 -2.900223790e+00 -2.438279737e+00 -2.438279737e+00 -2.685857266e+00 -2.685857266e+00 2.52 -2.847337083e+00 -2.847337083e+00 -2.955163509e+00 -2.955163509e+00 -2.430135299e+00 -2.430135299e+00 -2.782701612e+00 -2.782701612e+00 2.54 -2.848705658e+00 -2.848705658e+00 -2.998214168e+00 -2.998214168e+00 -2.417819952e+00 -2.417819952e+00 -2.864336878e+00 -2.864336878e+00 2.56 -2.843672242e+00 -2.843672242e+00 -3.030517458e+00 -3.030517458e+00 -2.401811870e+00 -2.401811870e+00 -2.932129544e+00 -2.932129544e+00 2.58 -2.832920393e+00 -2.832920393e+00 -3.053120979e+00 -3.053120979e+00 -2.382547795e+00 -2.382547795e+00 -2.987337901e+00 -2.987337901e+00 2.60 -2.817075538e+00 -2.817075538e+00 -3.066985474e+00 -3.066985474e+00 -2.360426279e+00 -2.360426279e+00 -3.031120110e+00 -3.031120110e+00 2.62 -2.796709492e+00 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