# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Bonny-G-Pasianot-R-C-Castin-N-Malerba-L--Fe-Cu-Ni # implementation = 2009--Bonny-G--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuNi # 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 4.759586106e+02 4.759586106e+02 nan nan 0.80 nan nan nan nan 4.285421608e+02 4.285421608e+02 nan nan 0.82 nan nan nan nan 3.869443612e+02 3.869443612e+02 nan nan 0.84 nan nan nan nan 3.504488776e+02 3.504488776e+02 nan nan 0.86 nan nan nan nan 3.183902599e+02 3.183902599e+02 nan nan 0.88 nan nan nan nan 2.901781267e+02 2.901781267e+02 nan nan 0.90 4.714961163e+02 4.714961163e+02 nan nan 2.652912894e+02 2.652912894e+02 nan nan 0.92 4.298074623e+02 4.298074623e+02 nan nan 2.432808864e+02 2.432808864e+02 nan nan 0.94 3.922696984e+02 3.922696984e+02 nan nan 2.237072448e+02 2.237072448e+02 nan nan 0.96 3.584290757e+02 3.584290757e+02 nan nan 2.061811631e+02 2.061811631e+02 nan nan 0.98 3.278868966e+02 3.278868966e+02 nan nan 1.903286365e+02 1.903286365e+02 nan nan 1.00 3.002693359e+02 3.002693359e+02 4.499305392e+02 4.499305392e+02 1.758194955e+02 1.758194955e+02 4.939671059e+02 4.939671059e+02 1.02 2.752496487e+02 2.752496487e+02 4.132903797e+02 4.132903797e+02 1.624246322e+02 1.624246322e+02 4.532821932e+02 4.532821932e+02 1.04 2.525359814e+02 2.525359814e+02 3.795733729e+02 3.795733729e+02 1.500278599e+02 1.500278599e+02 4.161564107e+02 4.161564107e+02 1.06 2.318403856e+02 2.318403856e+02 3.485026049e+02 3.485026049e+02 1.385376218e+02 1.385376218e+02 3.821550457e+02 3.821550457e+02 1.08 2.128873879e+02 2.128873879e+02 3.198349504e+02 3.198349504e+02 1.278760307e+02 1.278760307e+02 3.508571537e+02 3.508571537e+02 1.10 1.954425487e+02 1.954425487e+02 2.933529015e+02 2.933529015e+02 1.179695208e+02 1.179695208e+02 3.219395421e+02 3.219395421e+02 1.12 1.793029355e+02 1.793029355e+02 2.688634158e+02 2.688634158e+02 1.087533447e+02 1.087533447e+02 2.952028823e+02 2.952028823e+02 1.14 1.643473212e+02 1.643473212e+02 2.462187515e+02 2.462187515e+02 1.001941508e+02 1.001941508e+02 2.704770649e+02 2.704770649e+02 1.16 1.504945235e+02 1.504945235e+02 2.252703257e+02 2.252703257e+02 9.224573457e+01 9.224573457e+01 2.476092334e+02 2.476092334e+02 1.18 1.376558800e+02 1.376558800e+02 2.058942171e+02 2.058942171e+02 8.486480963e+01 8.486480963e+01 2.264560421e+02 2.264560421e+02 1.20 1.257492994e+02 1.257492994e+02 1.879753283e+02 1.879753283e+02 7.801509017e+01 7.801509017e+01 2.068864055e+02 2.068864055e+02 1.22 1.147123550e+02 1.147123550e+02 1.714119921e+02 1.714119921e+02 7.166764290e+01 7.166764290e+01 1.887843377e+02 1.887843377e+02 1.24 1.044888588e+02 1.044888588e+02 1.560980180e+02 1.560980180e+02 6.578757059e+01 6.578757059e+01 1.720495508e+02 1.720495508e+02 1.26 9.502442625e+01 9.502442625e+01 1.419414903e+02 1.419414903e+02 6.003598098e+01 6.003598098e+01 1.565865680e+02 1.565865680e+02 1.28 8.626645607e+01 8.626645607e+01 1.288668611e+02 1.288668611e+02 5.458607148e+01 5.458607148e+01 1.423078099e+02 1.423078099e+02 1.30 7.817692149e+01 7.817692149e+01 1.167961969e+02 1.167961969e+02 4.950682977e+01 4.950682977e+01 1.291341729e+02 1.291341729e+02 1.32 7.072331921e+01 7.072331921e+01 1.056577840e+02 1.056577840e+02 4.477359503e+01 4.477359503e+01 1.169883502e+02 1.169883502e+02 1.34 6.386385034e+01 6.386385034e+01 9.539352020e+01 9.539352020e+01 4.036726643e+01 4.036726643e+01 1.057939111e+02 1.057939111e+02 1.36 5.755687816e+01 5.755687816e+01 8.594396028e+01 8.594396028e+01 3.627143989e+01 3.627143989e+01 9.548838934e+01 9.548838934e+01 1.38 5.176801449e+01 5.176801449e+01 7.725197718e+01 7.725197718e+01 3.246874797e+01 3.246874797e+01 8.601976802e+01 8.601976802e+01 1.40 4.646864693e+01 4.646864693e+01 6.927040987e+01 6.927040987e+01 2.894351014e+01 2.894351014e+01 7.733240448e+01 7.733240448e+01 1.42 4.163229280e+01 4.163229280e+01 6.196256888e+01 6.196256888e+01 2.568275078e+01 2.568275078e+01 6.937599664e+01 6.937599664e+01 1.44 3.713531355e+01 3.713531355e+01 5.528621526e+01 5.528621526e+01 2.267315311e+01 2.267315311e+01 6.210659771e+01 6.210659771e+01 1.46 3.278609089e+01 3.278609089e+01 4.920292472e+01 4.920292472e+01 1.990203680e+01 1.990203680e+01 5.547845216e+01 5.547845216e+01 1.48 2.880613592e+01 2.880613592e+01 4.367720262e+01 4.367720262e+01 1.735791721e+01 1.735791721e+01 4.944947085e+01 4.944947085e+01 1.50 2.517555591e+01 2.517555591e+01 3.867806911e+01 3.867806911e+01 1.503078220e+01 1.503078220e+01 4.398141428e+01 4.398141428e+01 1.52 2.186919757e+01 2.186919757e+01 3.417340398e+01 3.417340398e+01 1.290949386e+01 1.290949386e+01 3.903896792e+01 3.903896792e+01 1.54 1.886856658e+01 1.886856658e+01 3.013210517e+01 3.013210517e+01 1.098328566e+01 1.098328566e+01 3.458796802e+01 3.458796802e+01 1.56 1.615787967e+01 1.615787967e+01 2.652341743e+01 2.652341743e+01 9.241461399e+00 9.241461399e+00 3.059692613e+01 3.059692613e+01 1.58 1.372043031e+01 1.372043031e+01 2.320877662e+01 2.320877662e+01 7.674000490e+00 7.674000490e+00 2.703707759e+01 2.703707759e+01 1.60 1.153946701e+01 1.153946701e+01 2.004960509e+01 2.004960509e+01 6.269101357e+00 6.269101357e+00 2.387895342e+01 2.387895342e+01 1.62 9.597641721e+00 9.597641721e+00 1.722827926e+01 1.722827926e+01 5.015872725e+00 5.015872725e+00 2.092643687e+01 2.092643687e+01 1.64 7.878424705e+00 7.878424705e+00 1.472181358e+01 1.472181358e+01 3.904330923e+00 3.904330923e+00 1.815870052e+01 1.815870052e+01 1.66 6.365407513e+00 6.365407513e+00 1.250413027e+01 1.250413027e+01 2.924900010e+00 2.924900010e+00 1.570020450e+01 1.570020450e+01 1.68 5.042595157e+00 5.042595157e+00 1.054833014e+01 1.054833014e+01 2.068060281e+00 2.068060281e+00 1.352985006e+01 1.352985006e+01 1.70 3.894291390e+00 3.894291390e+00 8.833038445e+00 8.833038445e+00 1.324475042e+00 1.324475042e+00 1.162035123e+01 1.162035123e+01 1.72 2.906178831e+00 2.906178831e+00 7.340384722e+00 7.340384722e+00 6.867077314e-01 6.867077314e-01 9.945939447e+00 9.945939447e+00 1.74 2.063491707e+00 2.063491707e+00 6.050556129e+00 6.050556129e+00 1.460997952e-01 1.460997952e-01 8.484698253e+00 8.484698253e+00 1.76 1.351138530e+00 1.351138530e+00 4.942698967e+00 4.942698967e+00 -3.067910122e-01 -3.067910122e-01 7.214723369e+00 7.214723369e+00 1.78 7.540593297e-01 7.540593297e-01 3.995940018e+00 3.995940018e+00 -6.816264056e-01 -6.816264056e-01 6.114007704e+00 6.114007704e+00 1.80 2.574353461e-01 2.574353461e-01 3.189425353e+00 3.189425353e+00 -9.888056790e-01 -9.888056790e-01 5.162410490e+00 5.162410490e+00 1.82 -1.538287922e-01 -1.538287922e-01 2.502073022e+00 2.502073022e+00 -1.238149973e+00 -1.238149973e+00 4.340351298e+00 4.340351298e+00 1.84 -4.960958327e-01 -4.960958327e-01 1.913728045e+00 1.913728045e+00 -1.439217947e+00 -1.439217947e+00 3.626443018e+00 3.626443018e+00 1.86 -7.840093509e-01 -7.840093509e-01 1.404424594e+00 1.404424594e+00 -1.601689957e+00 -1.601689957e+00 2.998702021e+00 2.998702021e+00 1.88 -1.032044292e+00 -1.032044292e+00 9.562035578e-01 9.562035578e-01 -1.735479730e+00 -1.735479730e+00 2.436595325e+00 2.436595325e+00 1.90 -1.254757465e+00 -1.254757465e+00 5.496905167e-01 5.496905167e-01 -1.850725946e+00 -1.850725946e+00 1.920217586e+00 1.920217586e+00 1.92 -1.464378250e+00 -1.464378250e+00 1.675168757e-01 1.675168757e-01 -1.956107000e+00 -1.956107000e+00 1.433140406e+00 1.433140406e+00 1.94 -1.663583197e+00 -1.663583197e+00 -1.949470691e-01 -1.949470691e-01 -2.053844176e+00 -2.053844176e+00 9.717940790e-01 9.717940790e-01 1.96 -1.852602687e+00 -1.852602687e+00 -5.382174151e-01 -5.382174151e-01 -2.144226789e+00 -2.144226789e+00 5.363853654e-01 5.363853654e-01 1.98 -2.030299105e+00 -2.030299105e+00 -8.625836163e-01 -8.625836163e-01 -2.227309034e+00 -2.227309034e+00 1.265042619e-01 1.265042619e-01 2.00 -2.196280920e+00 -2.196280920e+00 -1.169519586e+00 -1.169519586e+00 -2.303051778e+00 -2.303051778e+00 -2.584519743e-01 -2.584519743e-01 2.02 -2.350775737e+00 -2.350775737e+00 -1.459008543e+00 -1.459008543e+00 -2.371353090e+00 -2.371353090e+00 -6.197195227e-01 -6.197195227e-01 2.04 -2.494161402e+00 -2.494161402e+00 -1.730818174e+00 -1.730818174e+00 -2.432050218e+00 -2.432050218e+00 -9.595820672e-01 -9.595820672e-01 2.06 -2.627361461e+00 -2.627361461e+00 -1.984863825e+00 -1.984863825e+00 -2.484971194e+00 -2.484971194e+00 -1.278718207e+00 -1.278718207e+00 2.08 -2.750628165e+00 -2.750628165e+00 -2.221246687e+00 -2.221246687e+00 -2.531484770e+00 -2.531484770e+00 -1.577383584e+00 -1.577383584e+00 2.10 -2.864023747e+00 -2.864023747e+00 -2.440053528e+00 -2.440053528e+00 -2.572038728e+00 -2.572038728e+00 -1.855655227e+00 -1.855655227e+00 2.12 -2.967549375e+00 -2.967549375e+00 -2.641626113e+00 -2.641626113e+00 -2.606673853e+00 -2.606673853e+00 -2.114021539e+00 -2.114021539e+00 2.14 -3.061220953e+00 -3.061220953e+00 -2.826363566e+00 -2.826363566e+00 -2.635558604e+00 -2.635558604e+00 -2.352857501e+00 -2.352857501e+00 2.16 -3.145258120e+00 -3.145258120e+00 -2.994596909e+00 -2.994596909e+00 -2.658856409e+00 -2.658856409e+00 -2.572529360e+00 -2.572529360e+00 2.18 -3.220013570e+00 -3.220013570e+00 -3.146631147e+00 -3.146631147e+00 -2.676719503e+00 -2.676719503e+00 -2.773413738e+00 -2.773413738e+00 2.20 -3.285679892e+00 -3.285679892e+00 -3.282756228e+00 -3.282756228e+00 -2.689259316e+00 -2.689259316e+00 -2.955866011e+00 -2.955866011e+00 2.22 -3.342337732e+00 -3.342337732e+00 -3.403460210e+00 -3.403460210e+00 -2.696491816e+00 -2.696491816e+00 -3.120219670e+00 -3.120219670e+00 2.24 -3.389998543e+00 -3.389998543e+00 -3.509629585e+00 -3.509629585e+00 -2.698457484e+00 -2.698457484e+00 -3.266868239e+00 -3.266868239e+00 2.26 -3.428587713e+00 -3.428587713e+00 -3.601696973e+00 -3.601696973e+00 -2.695249035e+00 -2.695249035e+00 -3.396430837e+00 -3.396430837e+00 2.28 -3.457947658e+00 -3.457947658e+00 -3.680104011e+00 -3.680104011e+00 -2.686998610e+00 -2.686998610e+00 -3.509827059e+00 -3.509827059e+00 2.30 -3.477875085e+00 -3.477875085e+00 -3.745320708e+00 -3.745320708e+00 -2.673876559e+00 -2.673876559e+00 -3.607596630e+00 -3.607596630e+00 2.32 -3.488361213e+00 -3.488361213e+00 -3.798150917e+00 -3.798150917e+00 -2.656239950e+00 -2.656239950e+00 -3.690586526e+00 -3.690586526e+00 2.34 -3.490212025e+00 -3.490212025e+00 -3.840330606e+00 -3.840330606e+00 -2.634924575e+00 -2.634924575e+00 -3.760443823e+00 -3.760443823e+00 2.36 -3.485281046e+00 -3.485281046e+00 -3.872849162e+00 -3.872849162e+00 -2.610398393e+00 -2.610398393e+00 -3.818222397e+00 -3.818222397e+00 2.38 -3.474482616e+00 -3.474482616e+00 -3.896464064e+00 -3.896464064e+00 -2.583013072e+00 -2.583013072e+00 -3.864762077e+00 -3.864762077e+00 2.40 -3.458282786e+00 -3.458282786e+00 -3.911860511e+00 -3.911860511e+00 -2.553088218e+00 -2.553088218e+00 -3.900852215e+00 -3.900852215e+00 2.42 -3.436839963e+00 -3.436839963e+00 -3.919322710e+00 -3.919322710e+00 -2.520907620e+00 -2.520907620e+00 -3.926975279e+00 -3.926975279e+00 2.44 -3.410470577e+00 -3.410470577e+00 -3.919256758e+00 -3.919256758e+00 -2.486740705e+00 -2.486740705e+00 -3.943770573e+00 -3.943770573e+00 2.46 -3.379614224e+00 -3.379614224e+00 -3.912153939e+00 -3.912153939e+00 -2.450846710e+00 -2.450846710e+00 -3.951946129e+00 -3.951946129e+00 2.48 -3.344708172e+00 -3.344708172e+00 -3.898463973e+00 -3.898463973e+00 -2.413476341e+00 -2.413476341e+00 -3.952155401e+00 -3.952155401e+00 2.50 -3.306114758e+00 -3.306114758e+00 -3.878587916e+00 -3.878587916e+00 -2.374874091e+00 -2.374874091e+00 -3.944999412e+00 -3.944999412e+00 2.52 -3.264195795e+00 -3.264195795e+00 -3.852912952e+00 -3.852912952e+00 -2.335187280e+00 -2.335187280e+00 -3.931030170e+00 -3.931030170e+00 2.54 -3.219331770e+00 -3.219331770e+00 -3.821827149e+00 -3.821827149e+00 -2.294508930e+00 -2.294508930e+00 -3.910751832e+00 -3.910751832e+00 2.56 -3.171911293e+00 -3.171911293e+00 -3.786856502e+00 -3.786856502e+00 -2.253016074e+00 -2.253016074e+00 -3.884615522e+00 -3.884615522e+00 2.58 -3.122325871e+00 -3.122325871e+00 -3.748782716e+00 -3.748782716e+00 -2.210871297e+00 -2.210871297e+00 -3.853004099e+00 -3.853004099e+00 2.60 -3.070970634e+00 -3.070970634e+00 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