# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Cai-J-Ye-Y-Y--Al-Cu # implementation = EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 # composition = AlCu # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan 1.913961157e+02 1.913961157e+02 nan nan 0.98 nan nan nan nan 1.749510388e+02 1.749510388e+02 nan nan 1.00 nan nan nan nan 1.600136530e+02 1.600136530e+02 nan nan 1.02 nan nan nan nan 1.464273986e+02 1.464273986e+02 nan nan 1.04 nan nan nan nan 1.340456049e+02 1.340456049e+02 nan nan 1.06 nan nan nan nan 1.227631331e+02 1.227631331e+02 nan nan 1.08 nan nan nan nan 1.124669480e+02 1.124669480e+02 nan nan 1.10 nan nan nan nan 1.030592667e+02 1.030592667e+02 nan nan 1.12 1.630734092e+02 1.630734092e+02 nan nan 9.446565743e+01 9.446565743e+01 nan nan 1.14 1.498584063e+02 1.498584063e+02 nan nan 8.659957660e+01 8.659957660e+01 nan nan 1.16 1.377239851e+02 1.377239851e+02 nan nan 7.939529925e+01 7.939529925e+01 nan nan 1.18 1.265855068e+02 1.265855068e+02 nan nan 7.279939170e+01 7.279939170e+01 nan nan 1.20 1.163434774e+02 1.163434774e+02 nan nan 6.674694034e+01 6.674694034e+01 nan nan 1.22 1.069264769e+02 1.069264769e+02 1.567964593e+02 1.567964593e+02 6.119685543e+01 6.119685543e+01 nan nan 1.24 9.826490984e+01 9.826490984e+01 1.447079006e+02 1.447079006e+02 5.609822154e+01 5.609822154e+01 1.570500709e+02 1.570500709e+02 1.26 9.030126580e+01 9.030126580e+01 1.335474695e+02 1.335474695e+02 5.141377500e+01 5.141377500e+01 1.451499348e+02 1.451499348e+02 1.28 8.295782442e+01 8.295782442e+01 1.232513468e+02 1.232513468e+02 4.711345863e+01 4.711345863e+01 1.341452462e+02 1.341452462e+02 1.30 7.619782949e+01 7.619782949e+01 1.137248242e+02 1.137248242e+02 4.315367804e+01 4.315367804e+01 1.239694817e+02 1.239694817e+02 1.32 6.996538734e+01 6.996538734e+01 1.049174983e+02 1.049174983e+02 3.950961500e+01 3.950961500e+01 1.145528907e+02 1.145528907e+02 1.34 6.422231269e+01 6.422231269e+01 9.678201135e+01 9.678201135e+01 3.615963599e+01 3.615963599e+01 1.058394804e+02 1.058394804e+02 1.36 5.892113601e+01 5.892113601e+01 8.924523487e+01 8.924523487e+01 3.306981350e+01 3.306981350e+01 9.776631854e+01 9.776631854e+01 1.38 5.403180734e+01 5.403180734e+01 8.227151000e+01 8.227151000e+01 3.022421154e+01 3.022421154e+01 9.028732848e+01 9.028732848e+01 1.40 4.951974164e+01 4.951974164e+01 7.581478173e+01 7.581478173e+01 2.760054720e+01 2.760054720e+01 8.335614590e+01 8.335614590e+01 1.42 4.535545699e+01 4.535545699e+01 6.984103557e+01 6.984103557e+01 2.518350236e+01 2.518350236e+01 7.693199555e+01 7.693199555e+01 1.44 4.151192879e+01 4.151192879e+01 6.430268462e+01 6.430268462e+01 2.295238247e+01 2.295238247e+01 7.097350332e+01 7.097350332e+01 1.46 3.797005644e+01 3.797005644e+01 5.917215254e+01 5.917215254e+01 2.089430997e+01 2.089430997e+01 6.544786120e+01 6.544786120e+01 1.48 3.469096718e+01 3.469096718e+01 5.441811130e+01 5.441811130e+01 1.899501478e+01 1.899501478e+01 6.032366647e+01 6.032366647e+01 1.50 3.166322214e+01 3.166322214e+01 5.001234133e+01 5.001234133e+01 1.724200553e+01 1.724200553e+01 5.556917860e+01 5.556917860e+01 1.52 2.886574789e+01 2.886574789e+01 4.593912922e+01 4.593912922e+01 1.562888048e+01 1.562888048e+01 5.115659609e+01 5.115659609e+01 1.54 2.628520569e+01 2.628520569e+01 4.215200991e+01 4.215200991e+01 1.413381583e+01 1.413381583e+01 4.705887661e+01 4.705887661e+01 1.56 2.389729288e+01 2.389729288e+01 3.864251190e+01 3.864251190e+01 1.275457992e+01 1.275457992e+01 4.325763234e+01 4.325763234e+01 1.58 2.169232989e+01 2.169232989e+01 3.538730317e+01 3.538730317e+01 1.147934364e+01 1.147934364e+01 3.972665133e+01 3.972665133e+01 1.60 1.965405581e+01 1.965405581e+01 3.236921870e+01 3.236921870e+01 1.030156382e+01 1.030156382e+01 3.645164013e+01 3.645164013e+01 1.62 1.777103265e+01 1.777103265e+01 2.957157967e+01 2.957157967e+01 9.213742577e+00 9.213742577e+00 3.340716089e+01 3.340716089e+01 1.64 1.603816771e+01 1.603816771e+01 2.698359914e+01 2.698359914e+01 8.212328331e+00 8.212328331e+00 3.058014262e+01 3.058014262e+01 1.66 1.443035004e+01 1.443035004e+01 2.457700837e+01 2.457700837e+01 7.283858149e+00 7.283858149e+00 2.795648144e+01 2.795648144e+01 1.68 1.294556412e+01 1.294556412e+01 2.234616716e+01 2.234616716e+01 6.426647184e+00 6.426647184e+00 2.552231879e+01 2.552231879e+01 1.70 1.157422389e+01 1.157422389e+01 2.027792866e+01 2.027792866e+01 5.634841468e+00 5.634841468e+00 2.325910417e+01 2.325910417e+01 1.72 1.030805127e+01 1.030805127e+01 1.836088589e+01 1.836088589e+01 4.903800498e+00 4.903800498e+00 2.115808818e+01 2.115808818e+01 1.74 9.139215926e+00 9.139215926e+00 1.658422477e+01 1.658422477e+01 4.228994295e+00 4.228994295e+00 1.920782622e+01 1.920782622e+01 1.76 8.060491702e+00 8.060491702e+00 1.493860426e+01 1.493860426e+01 3.606250488e+00 3.606250488e+00 1.739771801e+01 1.739771801e+01 1.78 7.065207102e+00 7.065207102e+00 1.341678685e+01 1.341678685e+01 3.033463363e+00 3.033463363e+00 1.572036727e+01 1.572036727e+01 1.80 6.148551744e+00 6.148551744e+00 1.200355168e+01 1.200355168e+01 2.503372514e+00 2.503372514e+00 1.416534851e+01 1.416534851e+01 1.82 5.301913163e+00 5.301913163e+00 1.069494871e+01 1.069494871e+01 2.014712712e+00 2.014712712e+00 1.271876484e+01 1.271876484e+01 1.84 4.521629853e+00 4.521629853e+00 9.484288645e+00 9.484288645e+00 1.565162747e+00 1.565162747e+00 1.137966776e+01 1.137966776e+01 1.86 3.806533252e+00 3.806533252e+00 8.363201774e+00 8.363201774e+00 1.150413597e+00 1.150413597e+00 1.013556257e+01 1.013556257e+01 1.88 3.144232140e+00 3.144232140e+00 7.326155977e+00 7.326155977e+00 7.687133791e-01 7.687133791e-01 8.982949543e+00 8.982949543e+00 1.90 2.534800451e+00 2.534800451e+00 6.367244633e+00 6.367244633e+00 4.176730144e-01 4.176730144e-01 7.914961836e+00 7.914961836e+00 1.92 1.974371795e+00 1.974371795e+00 5.480983800e+00 5.480983800e+00 9.508281983e-02 9.508281983e-02 6.925359949e+00 6.925359949e+00 1.94 1.459600136e+00 1.459600136e+00 4.663154224e+00 4.663154224e+00 -2.011020036e-01 -2.011020036e-01 6.010370043e+00 6.010370043e+00 1.96 9.866702606e-01 9.866702606e-01 3.914720430e+00 3.914720430e+00 -4.689834904e-01 -4.689834904e-01 5.162729372e+00 5.162729372e+00 1.98 5.527850193e-01 5.527850193e-01 3.216230682e+00 3.216230682e+00 -7.183627441e-01 -7.183627441e-01 4.378754224e+00 4.378754224e+00 2.00 1.550993808e-01 1.550993808e-01 2.572212064e+00 2.572212064e+00 -9.465515045e-01 -9.465515045e-01 3.653853954e+00 3.653853954e+00 2.02 -2.052703254e-01 -2.052703254e-01 1.978848526e+00 1.978848526e+00 -1.155062654e+00 -1.155062654e+00 2.986507700e+00 2.986507700e+00 2.04 -5.387227481e-01 -5.387227481e-01 1.432592001e+00 1.432592001e+00 -1.345300112e+00 -1.345300112e+00 2.368317393e+00 2.368317393e+00 2.06 -8.432697609e-01 -8.432697609e-01 9.304864376e-01 9.304864376e-01 -1.518217489e+00 -1.518217489e+00 1.797813656e+00 1.797813656e+00 2.08 -1.121019353e+00 -1.121019353e+00 4.687269479e-01 4.687269479e-01 -1.675765458e+00 -1.675765458e+00 1.272218166e+00 1.272218166e+00 2.10 -1.373926705e+00 -1.373926705e+00 4.485637888e-02 4.485637888e-02 -1.818665893e+00 -1.818665893e+00 7.879697415e-01 7.879697415e-01 2.12 -1.603075042e+00 -1.603075042e+00 -3.437837065e-01 -3.437837065e-01 -1.947957154e+00 -1.947957154e+00 3.424737282e-01 3.424737282e-01 2.14 -1.811707715e+00 -1.811707715e+00 -6.996676117e-01 -6.996676117e-01 -2.064611754e+00 -2.064611754e+00 -6.693611494e-02 -6.693611494e-02 2.16 -2.000543728e+00 -2.000543728e+00 -1.025098727e+00 -1.025098727e+00 -2.169525230e+00 -2.169525230e+00 -4.401160051e-01 -4.401160051e-01 2.18 -2.171035139e+00 -2.171035139e+00 -1.322221568e+00 -1.322221568e+00 -2.263542025e+00 -2.263542025e+00 -7.847104134e-01 -7.847104134e-01 2.20 -2.324529378e+00 -2.324529378e+00 -1.593033103e+00 -1.593033103e+00 -2.347427212e+00 -2.347427212e+00 -1.100403211e+00 -1.100403211e+00 2.22 -2.462277434e+00 -2.462277434e+00 -1.839393154e+00 -1.839393154e+00 -2.421927210e+00 -2.421927210e+00 -1.388951227e+00 -1.388951227e+00 2.24 -2.580924640e+00 -2.580924640e+00 -2.058220095e+00 -2.058220095e+00 -2.485271118e+00 -2.485271118e+00 -1.651033274e+00 -1.651033274e+00 2.26 -2.691076588e+00 -2.691076588e+00 -2.261278846e+00 -2.261278846e+00 -2.543198287e+00 -2.543198287e+00 -1.890941991e+00 -1.890941991e+00 2.28 -2.788674073e+00 -2.788674073e+00 -2.444679381e+00 -2.444679381e+00 -2.593604084e+00 -2.593604084e+00 -2.108841367e+00 -2.108841367e+00 2.30 -2.874656309e+00 -2.874656309e+00 -2.609828735e+00 -2.609828735e+00 -2.636979477e+00 -2.636979477e+00 -2.306275632e+00 -2.306275632e+00 2.32 -2.949889845e+00 -2.949889845e+00 -2.758037452e+00 -2.758037452e+00 -2.673873444e+00 -2.673873444e+00 -2.485061617e+00 -2.485061617e+00 2.34 -3.015189651e+00 -3.015189651e+00 -2.890526186e+00 -2.890526186e+00 -2.704804768e+00 -2.704804768e+00 -2.646244259e+00 -2.646244259e+00 2.36 -3.071301162e+00 -3.071301162e+00 -3.008433708e+00 -3.008433708e+00 -2.730123916e+00 -2.730123916e+00 -2.791065889e+00 -2.791065889e+00 2.38 -3.118573536e+00 -3.118573536e+00 -3.112130656e+00 -3.112130656e+00 -2.749487515e+00 -2.749487515e+00 -2.920685595e+00 -2.920685595e+00 2.40 -3.158411270e+00 -3.158411270e+00 -3.204067175e+00 -3.204067175e+00 -2.764924902e+00 -2.764924902e+00 -3.036186388e+00 -3.036186388e+00 2.42 -3.190992422e+00 -3.190992422e+00 -3.284384215e+00 -3.284384215e+00 -2.776033060e+00 -2.776033060e+00 -3.138577537e+00 -3.138577537e+00 2.44 -3.216911886e+00 -3.216911886e+00 -3.353935856e+00 -3.353935856e+00 -2.782909507e+00 -2.782909507e+00 -3.228801007e+00 -3.228801007e+00 2.46 -3.236678262e+00 -3.236678262e+00 -3.413529360e+00 -3.413529360e+00 -2.783744063e+00 -2.783744063e+00 -3.305258377e+00 -3.305258377e+00 2.48 -3.250742222e+00 -3.250742222e+00 -3.463903465e+00 -3.463903465e+00 -2.780273864e+00 -2.780273864e+00 -3.373974874e+00 -3.373974874e+00 2.50 -3.259608126e+00 -3.259608126e+00 -3.505764483e+00 -3.505764483e+00 -2.774373408e+00 -2.774373408e+00 -3.432494343e+00 -3.432494343e+00 2.52 -3.263718812e+00 -3.263718812e+00 -3.539746305e+00 -3.539746305e+00 -2.767440316e+00 -2.767440316e+00 -3.482533409e+00 -3.482533409e+00 2.54 -3.263330427e+00 -3.263330427e+00 -3.566468997e+00 -3.566468997e+00 -2.760494422e+00 -2.760494422e+00 -3.524228337e+00 -3.524228337e+00 2.56 -3.258858142e+00 -3.258858142e+00 -3.586484410e+00 -3.586484410e+00 -2.754226672e+00 -2.754226672e+00 -3.555690698e+00 -3.555690698e+00 2.58 -3.250730001e+00 -3.250730001e+00 -3.600313485e+00 -3.600313485e+00 -2.750178222e+00 -2.750178222e+00 -3.582768166e+00 -3.582768166e+00 2.60 -3.239324575e+00 -3.239324575e+00 -3.607725961e+00 -3.607725961e+00 -2.747544828e+00 -2.747544828e+00 -3.603241649e+00 -3.603241649e+00 2.62 -3.224051448e+00 -3.224051448e+00 -3.610718244e+00 -3.610718244e+00 -2.742036394e+00 -2.742036394e+00 -3.617607343e+00 -3.617607343e+00 2.64 -3.203767389e+00 -3.203767389e+00 -3.608872738e+00 -3.608872738e+00 -2.732273224e+00 -2.732273224e+00 -3.626336624e+00 -3.626336624e+00 2.66 -3.180656383e+00 -3.180656383e+00 -3.598793669e+00 -3.598793669e+00 -2.715705785e+00 -2.715705785e+00 -3.629905544e+00 -3.629905544e+00 2.68 -3.156375239e+00 -3.156375239e+00 -3.588870316e+00 -3.588870316e+00 -2.696158161e+00 -2.696158161e+00 -3.628694727e+00 -3.628694727e+00 2.70 -3.132189871e+00 -3.132189871e+00 -3.575138431e+00 -3.575138431e+00 -2.671573742e+00 -2.671573742e+00 -3.622815826e+00 -3.622815826e+00 2.72 -3.108983647e+00 -3.108983647e+00 -3.557934852e+00 -3.557934852e+00 -2.642220348e+00 -2.642220348e+00 -3.613218037e+00 -3.613218037e+00 2.74 -3.086654708e+00 -3.086654708e+00 -3.537627678e+00 -3.537627678e+00 -2.608496087e+00 -2.608496087e+00 -3.599989986e+00 -3.599989986e+00 2.76 -3.068685094e+00 -3.068685094e+00 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-3.291155454e+00 -3.291155454e+00 -2.214421204e+00 -2.214421204e+00 -3.386309516e+00 -3.386309516e+00 2.92 -2.818026112e+00 -2.818026112e+00 -3.260956866e+00 -3.260956866e+00 -2.151637204e+00 -2.151637204e+00 -3.349421686e+00 -3.349421686e+00 2.94 -2.770059631e+00 -2.770059631e+00 -3.232785077e+00 -3.232785077e+00 -2.087069888e+00 -2.087069888e+00 -3.314254722e+00 -3.314254722e+00 2.96 -2.719409481e+00 -2.719409481e+00 -3.204593597e+00 -3.204593597e+00 -2.021073597e+00 -2.021073597e+00 -3.278989521e+00 -3.278989521e+00 2.98 -2.664844531e+00 -2.664844531e+00 -3.174868922e+00 -3.174868922e+00 -1.953979087e+00 -1.953979087e+00 -3.245049806e+00 -3.245049806e+00 3.00 -2.602493137e+00 -2.602493137e+00 -3.142645294e+00 -3.142645294e+00 -1.886093712e+00 -1.886093712e+00 -3.214796237e+00 -3.214796237e+00 3.02 -2.540693723e+00 -2.540693723e+00 -3.107371591e+00 -3.107371591e+00 -1.817701718e+00 -1.817701718e+00 -3.186829198e+00 -3.186829198e+00 3.04 -2.475856611e+00 -2.475856611e+00 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