# 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 = CuPt # 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 9.895699175e+02 9.895699175e+02 nan nan 0.76 nan nan nan nan 8.882341667e+02 8.882341667e+02 nan nan 0.78 nan nan nan nan 7.977907432e+02 7.977907432e+02 nan nan 0.80 nan nan nan nan 7.169211382e+02 7.169211382e+02 nan nan 0.82 nan nan nan nan 6.445122672e+02 6.445122672e+02 nan nan 0.84 nan nan nan nan 5.796038558e+02 5.796038558e+02 nan nan 0.86 8.702593935e+02 8.702593935e+02 nan nan 5.213475959e+02 5.213475959e+02 nan nan 0.88 7.869820045e+02 7.869820045e+02 nan nan 4.690315254e+02 4.690315254e+02 nan nan 0.90 7.118526836e+02 7.118526836e+02 nan nan 4.220165622e+02 4.220165622e+02 nan nan 0.92 6.440232987e+02 6.440232987e+02 nan nan 3.797485411e+02 3.797485411e+02 nan nan 0.94 5.827611984e+02 5.827611984e+02 nan nan 3.417297014e+02 3.417297014e+02 nan nan 0.96 5.274111835e+02 5.274111835e+02 7.385407730e+02 7.385407730e+02 3.075300033e+02 3.075300033e+02 7.805857606e+02 7.805857606e+02 0.98 4.773843470e+02 4.773843470e+02 6.718331227e+02 6.718331227e+02 2.767542819e+02 2.767542819e+02 7.114154016e+02 7.114154016e+02 1.00 4.321564719e+02 4.321564719e+02 6.113522857e+02 6.113522857e+02 2.490627584e+02 2.490627584e+02 6.487195073e+02 6.487195073e+02 1.02 3.912699635e+02 3.912699635e+02 5.564926363e+02 5.564926363e+02 2.241404947e+02 2.241404947e+02 5.918548739e+02 5.918548739e+02 1.04 3.543044587e+02 3.543044587e+02 5.067175173e+02 5.067175173e+02 2.017110600e+02 2.017110600e+02 5.402453716e+02 5.402453716e+02 1.06 3.208865007e+02 3.208865007e+02 4.615426175e+02 4.615426175e+02 1.815292993e+02 1.815292993e+02 4.933816105e+02 4.933816105e+02 1.08 2.906711914e+02 2.906711914e+02 4.205372905e+02 4.205372905e+02 1.633682306e+02 1.633682306e+02 4.508007564e+02 4.508007564e+02 1.10 2.633579369e+02 2.633579369e+02 3.833133944e+02 3.833133944e+02 1.470278478e+02 1.470278478e+02 4.120966394e+02 4.120966394e+02 1.12 2.386634604e+02 2.386634604e+02 3.495174142e+02 3.495174142e+02 1.323264343e+02 1.323264343e+02 3.769034185e+02 3.769034185e+02 1.14 2.163378828e+02 2.163378828e+02 3.188282063e+02 3.188282063e+02 1.190995463e+02 1.190995463e+02 3.448895565e+02 3.448895565e+02 1.16 1.961539089e+02 1.961539089e+02 2.909493804e+02 2.909493804e+02 1.071937183e+02 1.071937183e+02 3.157558198e+02 3.157558198e+02 1.18 1.778989791e+02 1.778989791e+02 2.656221038e+02 2.656221038e+02 9.647954504e+01 9.647954504e+01 2.892295051e+02 2.892295051e+02 1.20 1.613910836e+02 1.613910836e+02 2.426066646e+02 2.426066646e+02 8.683793148e+01 8.683793148e+01 2.650691773e+02 2.650691773e+02 1.22 1.464629753e+02 1.464629753e+02 2.216867853e+02 2.216867853e+02 7.815987401e+01 7.815987401e+01 2.430538628e+02 2.430538628e+02 1.24 1.329579841e+02 1.329579841e+02 2.026686912e+02 2.026686912e+02 7.034798407e+01 7.034798407e+01 2.229852324e+02 2.229852324e+02 1.26 1.207376084e+02 1.207376084e+02 1.853723557e+02 1.853723557e+02 6.331264991e+01 6.331264991e+01 2.046795315e+02 2.046795315e+02 1.28 1.096763966e+02 1.096763966e+02 1.696364676e+02 1.696364676e+02 5.697515844e+01 5.697515844e+01 1.879740801e+02 1.879740801e+02 1.30 9.965833703e+01 9.965833703e+01 1.553106022e+02 1.553106022e+02 5.126281149e+01 5.126281149e+01 1.727215230e+02 1.727215230e+02 1.32 9.058206025e+01 9.058206025e+01 1.422627116e+02 1.422627116e+02 4.611207799e+01 4.611207799e+01 1.587869945e+02 1.587869945e+02 1.34 8.234993039e+01 8.234993039e+01 1.303740547e+02 1.303740547e+02 4.146503284e+01 4.146503284e+01 1.460471714e+02 1.460471714e+02 1.36 7.488299394e+01 7.488299394e+01 1.195337314e+02 1.195337314e+02 3.726859074e+01 3.726859074e+01 1.343923704e+02 1.343923704e+02 1.38 6.810633866e+01 6.810633866e+01 1.096408314e+02 1.096408314e+02 3.347444811e+01 3.347444811e+01 1.237224228e+02 1.237224228e+02 1.40 6.195141572e+01 6.195141572e+01 1.006079682e+02 1.006079682e+02 3.004312082e+01 3.004312082e+01 1.139439960e+02 1.139439960e+02 1.42 5.635603160e+01 5.635603160e+01 9.235234641e+01 9.235234641e+01 2.693626886e+01 2.693626886e+01 1.049749860e+02 1.049749860e+02 1.44 5.126417036e+01 5.126417036e+01 8.479970924e+01 8.479970924e+01 2.412660044e+01 2.412660044e+01 9.674249322e+01 9.674249322e+01 1.46 4.662583335e+01 4.662583335e+01 7.788505142e+01 7.788505142e+01 2.158955276e+01 2.158955276e+01 8.917939765e+01 8.917939765e+01 1.48 4.239604326e+01 4.239604326e+01 7.154936940e+01 7.154936940e+01 1.930142381e+01 1.930142381e+01 8.222421066e+01 8.222421066e+01 1.50 3.853492045e+01 3.853492045e+01 6.573765949e+01 6.573765949e+01 1.723642824e+01 1.723642824e+01 7.582399561e+01 7.582399561e+01 1.52 3.500686581e+01 3.500686581e+01 6.040075343e+01 6.040075343e+01 1.537156271e+01 1.537156271e+01 6.992765809e+01 6.992765809e+01 1.54 3.177893869e+01 3.177893869e+01 5.549397946e+01 5.549397946e+01 1.368583571e+01 1.368583571e+01 6.448950889e+01 6.448950889e+01 1.56 2.882197879e+01 2.882197879e+01 5.097773991e+01 5.097773991e+01 1.216176247e+01 1.216176247e+01 5.946949485e+01 5.946949485e+01 1.58 2.610797380e+01 2.610797380e+01 4.681604704e+01 4.681604704e+01 1.078303246e+01 1.078303246e+01 5.483133094e+01 5.483133094e+01 1.60 2.361490323e+01 2.361490323e+01 4.297799170e+01 4.297799170e+01 9.535797912e+00 9.535797912e+00 5.054100705e+01 5.054100705e+01 1.62 2.132971974e+01 2.132971974e+01 3.943443516e+01 3.943443516e+01 8.407062459e+00 8.407062459e+00 4.656820498e+01 4.656820498e+01 1.64 1.923456516e+01 1.923456516e+01 3.615916461e+01 3.615916461e+01 7.385143310e+00 7.385143310e+00 4.288652707e+01 4.288652707e+01 1.66 1.731545807e+01 1.731545807e+01 3.312884636e+01 3.312884636e+01 6.421796990e+00 6.421796990e+00 3.947151028e+01 3.947151028e+01 1.68 1.555630193e+01 1.555630193e+01 3.032197637e+01 3.032197637e+01 5.551340018e+00 5.551340018e+00 3.630076287e+01 3.630076287e+01 1.70 1.394248216e+01 1.394248216e+01 2.771894457e+01 2.771894457e+01 4.739563945e+00 4.739563945e+00 3.335375837e+01 3.335375837e+01 1.72 1.246118588e+01 1.246118588e+01 2.530247886e+01 2.530247886e+01 3.982006369e+00 3.982006369e+00 3.061132704e+01 3.061132704e+01 1.74 1.110098092e+01 1.110098092e+01 2.305699164e+01 2.305699164e+01 3.275049047e+00 3.275049047e+00 2.805797562e+01 2.805797562e+01 1.76 9.851004888e+00 9.851004888e+00 2.097077580e+01 2.097077580e+01 2.614742350e+00 2.614742350e+00 2.567902155e+01 2.567902155e+01 1.78 8.701319643e+00 8.701319643e+00 1.903044310e+01 1.903044310e+01 1.998515983e+00 1.998515983e+00 2.346061197e+01 2.346061197e+01 1.80 7.608331524e+00 7.608331524e+00 1.723238961e+01 1.723238961e+01 1.425555510e+00 1.425555510e+00 2.139050755e+01 2.139050755e+01 1.82 6.608865017e+00 6.608865017e+00 1.556617204e+01 1.556617204e+01 8.944682000e-01 8.944682000e-01 1.946189302e+01 1.946189302e+01 1.84 5.669943741e+00 5.669943741e+00 1.402187021e+01 1.402187021e+01 4.032181455e-01 4.032181455e-01 1.766487626e+01 1.766487626e+01 1.86 4.788170798e+00 4.788170798e+00 1.259045458e+01 1.259045458e+01 -4.998565102e-02 -4.998565102e-02 1.599323973e+01 1.599323973e+01 1.88 3.960685057e+00 3.960685057e+00 1.126369805e+01 1.126369805e+01 -4.670239189e-01 -4.670239189e-01 1.443968437e+01 1.443968437e+01 1.90 3.185015327e+00 3.185015327e+00 9.998256230e+00 9.998256230e+00 -8.498367039e-01 -8.498367039e-01 1.296768730e+01 1.296768730e+01 1.92 2.459130854e+00 2.459130854e+00 8.832276948e+00 8.832276948e+00 -1.199552032e+00 -1.199552032e+00 1.161582692e+01 1.161582692e+01 1.94 1.781150377e+00 1.781150377e+00 7.731852001e+00 7.731852001e+00 -1.517785411e+00 -1.517785411e+00 1.034163058e+01 1.034163058e+01 1.96 1.149323596e+00 1.149323596e+00 6.695717984e+00 6.695717984e+00 -1.806161162e+00 -1.806161162e+00 9.140630244e+00 9.140630244e+00 1.98 5.619750912e-01 5.619750912e-01 5.720993987e+00 5.720993987e+00 -2.065920927e+00 -2.065920927e+00 8.009957346e+00 8.009957346e+00 2.00 1.746483238e-02 1.746483238e-02 4.804955838e+00 4.804955838e+00 -2.298735727e+00 -2.298735727e+00 6.946307253e+00 6.946307253e+00 2.02 -4.858332608e-01 -4.858332608e-01 3.945252795e+00 3.945252795e+00 -2.506820598e+00 -2.506820598e+00 5.946535047e+00 5.946535047e+00 2.04 -9.508534583e-01 -9.508534583e-01 3.139729021e+00 3.139729021e+00 -2.691693601e+00 -2.691693601e+00 5.008181779e+00 5.008181779e+00 2.06 -1.377488258e+00 -1.377488258e+00 2.386254217e+00 2.386254217e+00 -2.854851661e+00 -2.854851661e+00 4.129011380e+00 4.129011380e+00 2.08 -1.767650857e+00 -1.767650857e+00 1.682735491e+00 1.682735491e+00 -2.997477790e+00 -2.997477790e+00 3.306746867e+00 3.306746867e+00 2.10 -2.123049850e+00 -2.123049850e+00 1.027348246e+00 1.027348246e+00 -3.121078203e+00 -3.121078203e+00 2.539047240e+00 2.539047240e+00 2.12 -2.445393286e+00 -2.445393286e+00 4.177640049e-01 4.177640049e-01 -3.227448544e+00 -3.227448544e+00 1.823631579e+00 1.823631579e+00 2.14 -2.735969261e+00 -2.735969261e+00 -1.475735656e-01 -1.475735656e-01 -3.317763064e+00 -3.317763064e+00 1.158090857e+00 1.158090857e+00 2.16 -2.995642526e+00 -2.995642526e+00 -6.706700752e-01 -6.706700752e-01 -3.393006671e+00 -3.393006671e+00 5.399626721e-01 5.399626721e-01 2.18 -3.228169968e+00 -3.228169968e+00 -1.153116555e+00 -1.153116555e+00 -3.454335893e+00 -3.454335893e+00 -3.252669679e-02 -3.252669679e-02 2.20 -3.434684208e+00 -3.434684208e+00 -1.596727295e+00 -1.596727295e+00 -3.503203112e+00 -3.503203112e+00 -5.614523120e-01 -5.614523120e-01 2.22 -3.617162304e+00 -3.617162304e+00 -2.003156249e+00 -2.003156249e+00 -3.540674770e+00 -3.540674770e+00 -1.048892832e+00 -1.048892832e+00 2.24 -3.777877206e+00 -3.777877206e+00 -2.374180842e+00 -2.374180842e+00 -3.567751787e+00 -3.567751787e+00 -1.496885551e+00 -1.496885551e+00 2.26 -3.917075221e+00 -3.917075221e+00 -2.711780908e+00 -2.711780908e+00 -3.585370128e+00 -3.585370128e+00 -1.907424754e+00 -1.907424754e+00 2.28 -4.036193598e+00 -4.036193598e+00 -3.016674318e+00 -3.016674318e+00 -3.594402068e+00 -3.594402068e+00 -2.282062595e+00 -2.282062595e+00 2.30 -4.136613792e+00 -4.136613792e+00 -3.291289026e+00 -3.291289026e+00 -3.595758426e+00 -3.595758426e+00 -2.622879205e+00 -2.622879205e+00 2.32 -4.219573949e+00 -4.219573949e+00 -3.537916066e+00 -3.537916066e+00 -3.590373497e+00 -3.590373497e+00 -2.931284880e+00 -2.931284880e+00 2.34 -4.285916446e+00 -4.285916446e+00 -3.758037803e+00 -3.758037803e+00 -3.578634271e+00 -3.578634271e+00 -3.209867349e+00 -3.209867349e+00 2.36 -4.336801553e+00 -4.336801553e+00 -3.953200094e+00 -3.953200094e+00 -3.561181340e+00 -3.561181340e+00 -3.460318276e+00 -3.460318276e+00 2.38 -4.374349581e+00 -4.374349581e+00 -4.124900981e+00 -4.124900981e+00 -3.538604367e+00 -3.538604367e+00 -3.684275734e+00 -3.684275734e+00 2.40 -4.399636907e+00 -4.399636907e+00 -4.274588528e+00 -4.274588528e+00 -3.511445116e+00 -3.511445116e+00 -3.883481390e+00 -3.883481390e+00 2.42 -4.413413200e+00 -4.413413200e+00 -4.403659228e+00 -4.403659228e+00 -3.480200490e+00 -3.480200490e+00 -4.059340869e+00 -4.059340869e+00 2.44 -4.416677918e+00 -4.416677918e+00 -4.513456905e+00 -4.513456905e+00 -3.445324516e+00 -3.445324516e+00 -4.213269987e+00 -4.213269987e+00 2.46 -4.410373310e+00 -4.410373310e+00 -4.605271981e+00 -4.605271981e+00 -3.406539965e+00 -3.406539965e+00 -4.346791124e+00 -4.346791124e+00 2.48 -4.395470732e+00 -4.395470732e+00 -4.680442101e+00 -4.680442101e+00 -3.362514535e+00 -3.362514535e+00 -4.461279800e+00 -4.461279800e+00 2.50 -4.372978588e+00 -4.372978588e+00 -4.740060671e+00 -4.740060671e+00 -3.316230138e+00 -3.316230138e+00 -4.558173507e+00 -4.558173507e+00 2.52 -4.343386827e+00 -4.343386827e+00 -4.784446087e+00 -4.784446087e+00 -3.267950194e+00 -3.267950194e+00 -4.638370684e+00 -4.638370684e+00 2.54 -4.307426572e+00 -4.307426572e+00 -4.815447189e+00 -4.815447189e+00 -3.217949254e+00 -3.217949254e+00 -4.702577772e+00 -4.702577772e+00 2.56 -4.265774515e+00 -4.265774515e+00 -4.834145753e+00 -4.834145753e+00 -3.166476863e+00 -3.166476863e+00 -4.752149821e+00 -4.752149821e+00 2.58 -4.219059125e+00 -4.219059125e+00 -4.841472047e+00 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