# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-Y-M-Kim-N-J-Lee-B-J--Mg-Al # implementation = 2009--Kim-Y-M--Mg-Al--LAMMPS--ipr1 # composition = AlMg # 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 5.702240480e+01 5.702240480e+01 nan nan 0.80 nan nan nan nan 5.483059611e+01 5.483059611e+01 nan nan 0.82 nan nan nan nan 5.269906096e+01 5.269906096e+01 nan nan 0.84 nan nan nan nan 5.062719866e+01 5.062719866e+01 nan nan 0.86 nan nan nan nan 4.861437582e+01 4.861437582e+01 nan nan 0.88 nan nan nan nan 4.665992183e+01 4.665992183e+01 nan nan 0.90 8.657068529e+01 8.657068529e+01 nan nan 4.476312618e+01 4.476312618e+01 nan nan 0.92 8.263899095e+01 8.263899095e+01 nan nan 4.292323709e+01 4.292323709e+01 nan nan 0.94 7.886379572e+01 7.886379572e+01 nan nan 4.113946146e+01 4.113946146e+01 nan nan 0.96 7.523932456e+01 7.523932456e+01 nan nan 3.941096571e+01 3.941096571e+01 nan nan 0.98 7.176003518e+01 7.176003518e+01 1.547571606e+02 1.547571606e+02 3.773687737e+01 3.773687737e+01 nan nan 1.00 6.842060136e+01 6.842060136e+01 1.473512066e+02 1.473512066e+02 3.611628739e+01 3.611628739e+01 1.522073163e+02 1.522073163e+02 1.02 6.521589844e+01 6.521589844e+01 1.402647784e+02 1.402647784e+02 3.454825273e+01 3.454825273e+01 1.451389378e+02 1.451389378e+02 1.04 6.214099072e+01 6.214099072e+01 1.334851514e+02 1.334851514e+02 3.303179940e+01 3.303179940e+01 1.383662137e+02 1.383662137e+02 1.06 5.919112049e+01 5.919112049e+01 1.270000810e+02 1.270000810e+02 3.156592567e+01 3.156592567e+01 1.318775867e+02 1.318775867e+02 1.08 5.636169847e+01 5.636169847e+01 1.207977817e+02 1.207977817e+02 3.014960539e+01 3.014960539e+01 1.256619439e+02 1.256619439e+02 1.10 5.364829533e+01 5.364829533e+01 1.148669081e+02 1.148669081e+02 2.878179140e+01 2.878179140e+01 1.197085981e+02 1.197085981e+02 1.12 5.104663425e+01 5.104663425e+01 1.091965370e+02 1.091965370e+02 2.746141888e+01 2.746141888e+01 1.140072686e+02 1.140072686e+02 1.14 4.855258425e+01 4.855258425e+01 1.037761513e+02 1.037761513e+02 2.618740870e+01 2.618740870e+01 1.085480646e+02 1.085480646e+02 1.16 4.616215426e+01 4.616215426e+01 9.859562467e+01 9.859562467e+01 2.495867062e+01 2.495867062e+01 1.033214685e+02 1.033214685e+02 1.18 4.387148772e+01 4.387148772e+01 9.364520726e+01 9.364520726e+01 2.377410643e+01 2.377410643e+01 9.831832046e+01 9.831832046e+01 1.20 4.167685764e+01 4.167685764e+01 8.891551207e+01 8.891551207e+01 2.263261284e+01 2.263261284e+01 9.352980434e+01 9.352980434e+01 1.22 3.957466212e+01 3.957466212e+01 8.439750229e+01 8.439750229e+01 2.153308435e+01 2.153308435e+01 8.894743352e+01 8.894743352e+01 1.24 3.756142014e+01 3.756142014e+01 8.008247907e+01 8.008247907e+01 2.047441580e+01 2.047441580e+01 8.456303814e+01 8.456303814e+01 1.26 3.563376769e+01 3.563376769e+01 7.596206988e+01 7.596206988e+01 1.945550485e+01 1.945550485e+01 8.036875288e+01 8.036875288e+01 1.28 3.378845408e+01 3.378845408e+01 7.202821742e+01 7.202821742e+01 1.847525424e+01 1.847525424e+01 7.635700534e+01 7.635700534e+01 1.30 3.202233848e+01 3.202233848e+01 6.827316888e+01 6.827316888e+01 1.753257385e+01 1.753257385e+01 7.252050499e+01 7.252050499e+01 1.32 3.033238659e+01 3.033238659e+01 6.468946563e+01 6.468946563e+01 1.662638263e+01 1.662638263e+01 6.885223278e+01 6.885223278e+01 1.34 2.871566751e+01 2.871566751e+01 6.126993330e+01 6.126993330e+01 1.575561029e+01 1.575561029e+01 6.534543114e+01 6.534543114e+01 1.36 2.716935065e+01 2.716935065e+01 5.800767214e+01 5.800767214e+01 1.491919891e+01 1.491919891e+01 6.199359451e+01 6.199359451e+01 1.38 2.569070282e+01 2.569070282e+01 5.489604772e+01 5.489604772e+01 1.411610430e+01 1.411610430e+01 5.879046025e+01 5.879046025e+01 1.40 2.427708538e+01 2.427708538e+01 5.192868189e+01 5.192868189e+01 1.334529728e+01 1.334529728e+01 5.572999997e+01 5.572999997e+01 1.42 2.292595144e+01 2.292595144e+01 4.909944403e+01 4.909944403e+01 1.260576475e+01 1.260576475e+01 5.280641122e+01 5.280641122e+01 1.44 2.163484320e+01 2.163484320e+01 4.640244259e+01 4.640244259e+01 1.189651070e+01 1.189651070e+01 5.001410948e+01 5.001410948e+01 1.46 2.040138930e+01 2.040138930e+01 4.383201677e+01 4.383201677e+01 1.121655702e+01 1.121655702e+01 4.734772055e+01 4.734772055e+01 1.48 1.922330224e+01 1.922330224e+01 4.138272860e+01 4.138272860e+01 1.056494421e+01 1.056494421e+01 4.480207309e+01 4.480207309e+01 1.50 1.809837592e+01 1.809837592e+01 3.904935506e+01 3.904935506e+01 9.940732026e+00 9.940732026e+00 4.237219158e+01 4.237219158e+01 1.52 1.702448312e+01 1.702448312e+01 3.682688060e+01 3.682688060e+01 9.342999945e+00 9.342999945e+00 4.005328946e+01 4.005328946e+01 1.54 1.599957316e+01 1.599957316e+01 3.471048975e+01 3.471048975e+01 8.770847597e+00 8.770847597e+00 3.784076247e+01 3.784076247e+01 1.56 1.502166951e+01 1.502166951e+01 3.269556002e+01 3.269556002e+01 8.223395076e+00 8.223395076e+00 3.573018233e+01 3.573018233e+01 1.58 1.408886752e+01 1.408886752e+01 3.077765495e+01 3.077765495e+01 7.699783184e+00 7.699783184e+00 3.371729055e+01 3.371729055e+01 1.60 1.319933216e+01 1.319933216e+01 2.895251741e+01 2.895251741e+01 7.199173591e+00 7.199173591e+00 3.179799246e+01 3.179799246e+01 1.62 1.235129584e+01 1.235129584e+01 2.721606308e+01 2.721606308e+01 6.720748938e+00 6.720748938e+00 2.996835145e+01 2.996835145e+01 1.64 1.154305622e+01 1.154305622e+01 2.556437408e+01 2.556437408e+01 6.263712867e+00 6.263712867e+00 2.822458342e+01 2.822458342e+01 1.66 1.077297417e+01 1.077297417e+01 2.399369290e+01 2.399369290e+01 5.827290005e+00 5.827290005e+00 2.656305134e+01 2.656305134e+01 1.68 1.003947171e+01 1.003947171e+01 2.250041641e+01 2.250041641e+01 5.410725895e+00 5.410725895e+00 2.498026009e+01 2.498026009e+01 1.70 9.341029954e+00 9.341029954e+00 2.108109010e+01 2.108109010e+01 5.013286875e+00 5.013286875e+00 2.347285136e+01 2.347285136e+01 1.72 8.676187242e+00 8.676187242e+00 1.973240252e+01 1.973240252e+01 4.634259923e+00 4.634259923e+00 2.203759876e+01 2.203759876e+01 1.74 8.043537184e+00 8.043537184e+00 1.845117984e+01 1.845117984e+01 4.272952466e+00 4.272952466e+00 2.067140313e+01 2.067140313e+01 1.76 7.441726823e+00 7.441726823e+00 1.723438065e+01 1.723438065e+01 3.928692151e+00 3.928692151e+00 1.937128790e+01 1.937128790e+01 1.78 6.869454829e+00 6.869454829e+00 1.607909088e+01 1.607909088e+01 3.600826592e+00 3.600826592e+00 1.813439470e+01 1.813439470e+01 1.80 6.325469746e+00 6.325469746e+00 1.498251890e+01 1.498251890e+01 3.288723091e+00 3.288723091e+00 1.695797905e+01 1.695797905e+01 1.82 5.808568274e+00 5.808568274e+00 1.394199080e+01 1.394199080e+01 2.991768334e+00 2.991768334e+00 1.583940620e+01 1.583940620e+01 1.84 5.317593614e+00 5.317593614e+00 1.295494581e+01 1.295494581e+01 2.709368073e+00 2.709368073e+00 1.477614712e+01 1.477614712e+01 1.86 4.851433847e+00 4.851433847e+00 1.201893189e+01 1.201893189e+01 2.440946786e+00 2.440946786e+00 1.376577461e+01 1.376577461e+01 1.88 4.409020366e+00 4.409020366e+00 1.113160143e+01 1.113160143e+01 2.185947325e+00 2.185947325e+00 1.280595953e+01 1.280595953e+01 1.90 3.989326350e+00 3.989326350e+00 1.029070716e+01 1.029070716e+01 1.943830558e+00 1.943830558e+00 1.189446717e+01 1.189446717e+01 1.92 3.591365286e+00 3.591365286e+00 9.494098178e+00 9.494098178e+00 1.714074990e+00 1.714074990e+00 1.102915372e+01 1.102915372e+01 1.94 3.214189530e+00 3.214189530e+00 8.739716081e+00 8.739716081e+00 1.496176385e+00 1.496176385e+00 1.020796290e+01 1.020796290e+01 1.96 2.856888916e+00 2.856888916e+00 8.025591295e+00 8.025591295e+00 1.289647383e+00 1.289647383e+00 9.428922623e+00 9.428922623e+00 1.98 2.518589407e+00 2.518589407e+00 7.349839493e+00 7.349839493e+00 1.094017103e+00 1.094017103e+00 8.690141858e+00 8.690141858e+00 2.00 2.198451784e+00 2.198451784e+00 6.710658160e+00 6.710658160e+00 9.088307517e-01 9.088307517e-01 7.989807541e+00 7.989807541e+00 2.02 1.895670382e+00 1.895670382e+00 6.106323279e+00 6.106323279e+00 7.336492301e-01 7.336492301e-01 7.326181612e+00 7.326181612e+00 2.04 1.609471861e+00 1.609471861e+00 5.535186138e+00 5.535186138e+00 5.680487335e-01 5.680487335e-01 6.697598153e+00 6.697598153e+00 2.06 1.339114016e+00 1.339114016e+00 4.995670259e+00 4.995670259e+00 4.116203569e-01 4.116203569e-01 6.102460617e+00 6.102460617e+00 2.08 1.083884634e+00 1.083884634e+00 4.486268435e+00 4.486268435e+00 2.639697019e-01 2.639697019e-01 5.539239165e+00 5.539239165e+00 2.10 8.431003728e-01 8.431003728e-01 4.005539881e+00 4.005539881e+00 1.247164823e-01 1.247164823e-01 5.006468081e+00 5.006468081e+00 2.12 6.161056937e-01 6.161056937e-01 3.552107495e+00 3.552107495e+00 -6.505863867e-03 -6.505863867e-03 4.502743286e+00 4.502743286e+00 2.14 4.022718182e-01 4.022718182e-01 3.124655220e+00 3.124655220e+00 -1.300505638e-01 -1.300505638e-01 4.026719944e+00 4.026719944e+00 2.16 2.009957221e-01 2.009957221e-01 2.721925501e+00 2.721925501e+00 -2.462579284e-01 -2.462579284e-01 3.577110136e+00 3.577110136e+00 2.18 1.169916750e-02 1.169916750e-02 2.342716855e+00 2.342716855e+00 -3.554555517e-01 -3.554555517e-01 3.152680640e+00 3.152680640e+00 2.20 -1.661722376e-01 -1.661722376e-01 1.985881519e+00 1.985881519e+00 -4.579589426e-01 -4.579589426e-01 2.752250768e+00 2.752250768e+00 2.22 -3.331499453e-01 -3.331499453e-01 1.650323193e+00 1.650323193e+00 -5.540717443e-01 -5.540717443e-01 2.374690293e+00 2.374690293e+00 2.24 -4.897433402e-01 -4.897433402e-01 1.334994880e+00 1.334994880e+00 -6.440861047e-01 -6.440861047e-01 2.018917453e+00 2.018917453e+00 2.26 -6.364405867e-01 -6.364405867e-01 1.038896799e+00 1.038896799e+00 -7.282830411e-01 -7.282830411e-01 1.683897017e+00 1.683897017e+00 2.28 -7.737094425e-01 -7.737094425e-01 7.610743856e-01 7.610743856e-01 -8.069327867e-01 -8.069327867e-01 1.368638431e+00 1.368638431e+00 2.30 -9.019980446e-01 -9.019980446e-01 5.006163714e-01 5.006163714e-01 -8.802951298e-01 -8.802951298e-01 1.072194026e+00 1.072194026e+00 2.32 -1.021735669e+00 -1.021735669e+00 2.566529383e-01 2.566529383e-01 -9.486197478e-01 -9.486197478e-01 7.936572983e-01 7.936572983e-01 2.34 -1.133333463e+00 -1.133333463e+00 2.835394795e-02 2.835394795e-02 -1.012146532e+00 -1.012146532e+00 5.321612456e-01 5.321612456e-01 2.36 -1.237185148e+00 -1.237185148e+00 -1.850727585e-01 -1.850727585e-01 -1.071105908e+00 -1.071105908e+00 2.868767721e-01 2.868767721e-01 2.38 -1.333667704e+00 -1.333667704e+00 -3.843829944e-01 -3.843829944e-01 -1.125719145e+00 -1.125719145e+00 5.701114714e-02 5.701114714e-02 2.40 -1.423142021e+00 -1.423142021e+00 -5.702977917e-01 -5.702977917e-01 -1.176198660e+00 -1.176198660e+00 -1.581934728e-01 -1.581934728e-01 2.42 -1.505953536e+00 -1.505953536e+00 -7.435049052e-01 -7.435049052e-01 -1.222748317e+00 -1.222748317e+00 -3.594614699e-01 -3.594614699e-01 2.44 -1.582432838e+00 -1.582432838e+00 -9.046602546e-01 -9.046602546e-01 -1.265563714e+00 -1.265563714e+00 -5.474851373e-01 -5.474851373e-01 2.46 -1.652896258e+00 -1.652896258e+00 -1.054389306e+00 -1.054389306e+00 -1.304832464e+00 -1.304832464e+00 -7.229259958e-01 -7.229259958e-01 2.48 -1.717646434e+00 -1.717646434e+00 -1.193288398e+00 -1.193288398e+00 -1.340734473e+00 -1.340734473e+00 -8.864160646e-01 -8.864160646e-01 2.50 -1.776972855e+00 -1.776972855e+00 -1.321926019e+00 -1.321926019e+00 -1.373442205e+00 -1.373442205e+00 -1.038559081e+00 -1.038559081e+00 2.52 -1.831152383e+00 -1.831152383e+00 -1.440844017e+00 -1.440844017e+00 -1.403120940e+00 -1.403120940e+00 -1.179931671e+00 -1.179931671e+00 2.54 -1.880449766e+00 -1.880449766e+00 -1.550558777e+00 -1.550558777e+00 -1.429929030e+00 -1.429929030e+00 -1.311084481e+00 -1.311084481e+00 2.56 -1.925118115e+00 -1.925118115e+00 -1.651562340e+00 -1.651562340e+00 -1.454018148e+00 -1.454018148e+00 -1.432543263e+00 -1.432543263e+00 2.58 -1.965399381e+00 -1.965399381e+00 -1.744323472e+00 -1.744323472e+00 -1.475919932e+00 -1.475919932e+00 -1.544809909e+00 -1.544809909e+00 2.60 -2.001524799e+00 -2.001524799e+00 -1.829288700e+00 -1.829288700e+00 -1.499584206e+00 -1.499584206e+00 -1.648363463e+00 -1.648363463e+00 2.62 -2.033715325e+00 -2.033715325e+00 -1.906883293e+00 -1.906883293e+00 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