# 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 = CuFe # 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 7.403587826e+02 7.403587826e+02 nan nan 0.80 nan nan nan nan 6.705339119e+02 6.705339119e+02 nan nan 0.82 nan nan nan nan 6.087085000e+02 6.087085000e+02 nan nan 0.84 nan nan nan nan 5.539178633e+02 5.539178633e+02 nan nan 0.86 nan nan nan nan 5.053320268e+02 5.053320268e+02 nan nan 0.88 nan nan nan nan 4.621857804e+02 4.621857804e+02 nan nan 0.90 7.292469682e+02 7.292469682e+02 nan nan 4.237577269e+02 4.237577269e+02 nan nan 0.92 6.679479988e+02 6.679479988e+02 nan nan 3.894244195e+02 3.894244195e+02 nan nan 0.94 6.133632058e+02 6.133632058e+02 nan nan 3.586078968e+02 3.586078968e+02 nan nan 0.96 5.646898796e+02 5.646898796e+02 nan nan 3.308399279e+02 3.308399279e+02 nan nan 0.98 5.212126233e+02 5.212126233e+02 nan nan 3.057809816e+02 3.057809816e+02 nan nan 1.00 4.822660992e+02 4.822660992e+02 6.969296245e+02 6.969296245e+02 2.831407884e+02 2.831407884e+02 7.736908924e+02 7.736908924e+02 1.02 4.472053637e+02 4.472053637e+02 6.439053391e+02 6.439053391e+02 2.626889819e+02 2.626889819e+02 7.152521987e+02 7.152521987e+02 1.04 4.154509672e+02 4.154509672e+02 5.958616316e+02 5.958616316e+02 2.442215300e+02 2.442215300e+02 6.618900127e+02 6.618900127e+02 1.06 3.864621997e+02 3.864621997e+02 5.523600787e+02 5.523600787e+02 2.275476975e+02 2.275476975e+02 6.131339703e+02 6.131339703e+02 1.08 3.598386756e+02 3.598386756e+02 5.129803548e+02 5.129803548e+02 2.124880855e+02 2.124880855e+02 5.685424132e+02 5.685424132e+02 1.10 3.353397979e+02 3.353397979e+02 4.773059917e+02 4.773059917e+02 1.988615806e+02 1.988615806e+02 5.277122353e+02 5.277122353e+02 1.12 3.127544815e+02 3.127544815e+02 4.449316595e+02 4.449316595e+02 1.864887052e+02 1.864887052e+02 4.903106781e+02 4.903106781e+02 1.14 2.919018528e+02 2.919018528e+02 4.154762433e+02 4.154762433e+02 1.752053800e+02 1.752053800e+02 4.560387058e+02 4.560387058e+02 1.16 2.726301302e+02 2.726301302e+02 3.885833975e+02 3.885833975e+02 1.648614989e+02 1.648614989e+02 4.246177091e+02 4.246177091e+02 1.18 2.548032686e+02 2.548032686e+02 3.639262165e+02 3.639262165e+02 1.553192038e+02 1.553192038e+02 3.957771506e+02 3.957771506e+02 1.20 2.383076522e+02 2.383076522e+02 3.412039311e+02 3.412039311e+02 1.464591676e+02 1.464591676e+02 3.692391065e+02 3.692391065e+02 1.22 2.230383980e+02 2.230383980e+02 3.201272083e+02 3.201272083e+02 1.381699868e+02 1.381699868e+02 3.447696693e+02 3.447696693e+02 1.24 2.088979553e+02 2.088979553e+02 3.004067073e+02 3.004067073e+02 1.303279805e+02 1.303279805e+02 3.221572482e+02 3.221572482e+02 1.26 1.957921292e+02 1.957921292e+02 2.818386455e+02 2.818386455e+02 1.228404815e+02 1.228404815e+02 3.012112503e+02 3.012112503e+02 1.28 1.836263013e+02 1.836263013e+02 2.643329286e+02 2.643329286e+02 1.156815846e+02 1.156815846e+02 2.817532211e+02 2.817532211e+02 1.30 1.723018830e+02 1.723018830e+02 2.478076431e+02 2.478076431e+02 1.088424792e+02 1.088424792e+02 2.636167911e+02 2.636167911e+02 1.32 1.617203269e+02 1.617203269e+02 2.321896377e+02 2.321896377e+02 1.023150111e+02 1.023150111e+02 2.466404755e+02 2.466404755e+02 1.34 1.517890803e+02 1.517890803e+02 2.174150147e+02 2.174150147e+02 9.608749422e+01 9.608749422e+01 2.306719391e+02 2.306719391e+02 1.36 1.424209869e+02 1.424209869e+02 2.034362625e+02 2.034362625e+02 9.015109308e+01 9.015109308e+01 2.156199835e+02 2.156199835e+02 1.38 1.335505762e+02 1.335505762e+02 1.902079162e+02 1.902079162e+02 8.449208201e+01 8.449208201e+01 2.014214682e+02 2.014214682e+02 1.40 1.251434642e+02 1.251434642e+02 1.776873178e+02 1.776873178e+02 7.909455807e+01 7.909455807e+01 1.880180984e+02 1.880180984e+02 1.42 1.171658055e+02 1.171658055e+02 1.658351009e+02 1.658351009e+02 7.394340747e+01 7.394340747e+01 1.753634662e+02 1.753634662e+02 1.44 1.095598260e+02 1.095598260e+02 1.546180667e+02 1.546180667e+02 6.902733900e+01 6.902733900e+01 1.634127560e+02 1.634127560e+02 1.46 1.022913478e+02 1.022913478e+02 1.440069915e+02 1.440069915e+02 6.433808369e+01 6.433808369e+01 1.521255272e+02 1.521255272e+02 1.48 9.533715607e+01 9.533715607e+01 1.339736371e+02 1.339736371e+02 5.986795530e+01 5.986795530e+01 1.414661940e+02 1.414661940e+02 1.50 8.868594728e+01 8.868594728e+01 1.244943327e+02 1.244943327e+02 5.561099113e+01 5.561099113e+01 1.313982018e+02 1.313982018e+02 1.52 8.233564584e+01 8.233564584e+01 1.155498232e+02 1.155498232e+02 5.156400738e+01 5.156400738e+01 1.218902069e+02 1.218902069e+02 1.54 7.628736450e+01 7.628736450e+01 1.071193070e+02 1.071193070e+02 4.772375184e+01 4.772375184e+01 1.129104037e+02 1.129104037e+02 1.56 7.054056603e+01 7.054056603e+01 9.917832540e+01 9.917832540e+01 4.408455407e+01 4.408455407e+01 1.044313438e+02 1.044313438e+02 1.58 6.509169557e+01 6.509169557e+01 9.170039791e+01 9.170039791e+01 4.063877033e+01 4.063877033e+01 9.642989693e+01 9.642989693e+01 1.60 5.993123251e+01 5.993123251e+01 8.465990431e+01 8.465990431e+01 3.737876780e+01 3.737876780e+01 8.888554517e+01 8.888554517e+01 1.62 5.504810885e+01 5.504810885e+01 7.802646960e+01 7.802646960e+01 3.429819254e+01 3.429819254e+01 8.177914716e+01 8.177914716e+01 1.64 5.043005704e+01 5.043005704e+01 7.177448335e+01 7.177448335e+01 3.139060217e+01 3.139060217e+01 7.509213578e+01 7.509213578e+01 1.66 4.606746047e+01 4.606746047e+01 6.588202438e+01 6.588202438e+01 2.864850059e+01 2.864850059e+01 6.880021424e+01 6.880021424e+01 1.68 4.195282452e+01 4.195282452e+01 6.032867098e+01 6.032867098e+01 2.606400531e+01 2.606400531e+01 6.288409764e+01 6.288409764e+01 1.70 3.807956517e+01 3.807956517e+01 5.509554708e+01 5.509554708e+01 2.362893651e+01 2.362893651e+01 5.733038414e+01 5.733038414e+01 1.72 3.444150650e+01 3.444150650e+01 5.016540957e+01 5.016540957e+01 2.133562565e+01 2.133562565e+01 5.212637179e+01 5.212637179e+01 1.74 3.103152736e+01 3.103152736e+01 4.552109417e+01 4.552109417e+01 1.917690750e+01 1.917690750e+01 4.725960362e+01 4.725960362e+01 1.76 2.784284582e+01 2.784284582e+01 4.114049828e+01 4.114049828e+01 1.714769691e+01 1.714769691e+01 4.271680416e+01 4.271680416e+01 1.78 2.486855519e+01 2.486855519e+01 3.701637876e+01 3.701637876e+01 1.524536305e+01 1.524536305e+01 3.848257836e+01 3.848257836e+01 1.80 2.210006600e+01 2.210006600e+01 3.314443671e+01 3.314443671e+01 1.346742275e+01 1.346742275e+01 3.454078671e+01 3.454078671e+01 1.82 1.952742140e+01 1.952742140e+01 2.952058885e+01 2.952058885e+01 1.181157201e+01 1.181157201e+01 3.087565137e+01 3.087565137e+01 1.84 1.714069752e+01 1.714069752e+01 2.614085423e+01 2.614085423e+01 1.027556323e+01 1.027556323e+01 2.747164481e+01 2.747164481e+01 1.86 1.493051535e+01 1.493051535e+01 2.300079248e+01 2.300079248e+01 8.856708948e+00 8.856708948e+00 2.431371100e+01 2.431371100e+01 1.88 1.288877742e+01 1.288877742e+01 2.009423973e+01 2.009423973e+01 7.550937234e+00 7.550937234e+00 2.138692738e+01 2.138692738e+01 1.90 1.100741280e+01 1.100741280e+01 1.741343543e+01 1.741343543e+01 6.353189639e+00 6.353189639e+00 1.867878304e+01 1.867878304e+01 1.92 9.278467678e+00 9.278467678e+00 1.495010938e+01 1.495010938e+01 5.258026177e+00 5.258026177e+00 1.617921729e+01 1.617921729e+01 1.94 7.694343511e+00 7.694343511e+00 1.269444663e+01 1.269444663e+01 4.259936018e+00 4.259936018e+00 1.387722445e+01 1.387722445e+01 1.96 6.248688894e+00 6.248688894e+00 1.063599780e+01 1.063599780e+01 3.353499037e+00 3.353499037e+00 1.175928542e+01 1.175928542e+01 1.98 4.935419926e+00 4.935419926e+00 8.764597707e+00 8.764597707e+00 2.533452060e+00 2.533452060e+00 9.818350643e+00 9.818350643e+00 2.00 3.748517348e+00 3.748517348e+00 7.070212788e+00 7.070212788e+00 1.794610990e+00 1.794610990e+00 8.047895522e+00 8.047895522e+00 2.02 2.682173445e+00 2.682173445e+00 5.542477507e+00 5.542477507e+00 1.131445257e+00 1.131445257e+00 6.441364570e+00 6.441364570e+00 2.04 1.730608447e+00 1.730608447e+00 4.171481644e+00 4.171481644e+00 5.385901405e-01 5.385901405e-01 4.991723957e+00 4.991723957e+00 2.06 8.879981812e-01 8.879981812e-01 2.948309074e+00 2.948309074e+00 1.187619416e-02 1.187619416e-02 3.691717246e+00 3.691717246e+00 2.08 1.484307045e-01 1.484307045e-01 1.864187766e+00 1.864187766e+00 -4.525039099e-01 -4.525039099e-01 2.534019318e+00 2.534019318e+00 2.10 -4.941727851e-01 -4.941727851e-01 9.103343879e-01 9.103343879e-01 -8.583120236e-01 -8.583120236e-01 1.511287336e+00 1.511287336e+00 2.12 -1.045902550e+00 -1.045902550e+00 7.800743351e-02 7.800743351e-02 -1.209388286e+00 -1.209388286e+00 6.161951721e-01 6.161951721e-01 2.14 -1.512959487e+00 -1.512959487e+00 -6.414940073e-01 -6.414940073e-01 -1.509649386e+00 -1.509649386e+00 -1.587164636e-01 -1.587164636e-01 2.16 -1.902247167e+00 -1.902247167e+00 -1.256750910e+00 -1.256750910e+00 -1.762992242e+00 -1.762992242e+00 -8.219083819e-01 -8.219083819e-01 2.18 -2.220974180e+00 -2.220974180e+00 -1.776338184e+00 -1.776338184e+00 -1.973290815e+00 -1.973290815e+00 -1.382843640e+00 -1.382843640e+00 2.20 -2.476404226e+00 -2.476404226e+00 -2.209125015e+00 -2.209125015e+00 -2.144387761e+00 -2.144387761e+00 -1.851485038e+00 -1.851485038e+00 2.22 -2.675903564e+00 -2.675903564e+00 -2.564077819e+00 -2.564077819e+00 -2.280083611e+00 -2.280083611e+00 -2.237802365e+00 -2.237802365e+00 2.24 -2.827059297e+00 -2.827059297e+00 -2.850097073e+00 -2.850097073e+00 -2.384145756e+00 -2.384145756e+00 -2.551644551e+00 -2.551644551e+00 2.26 -2.937332443e+00 -2.937332443e+00 -3.076041239e+00 -3.076041239e+00 -2.460270378e+00 -2.460270378e+00 -2.802528961e+00 -2.802528961e+00 2.28 -3.013781403e+00 -3.013781403e+00 -3.250380135e+00 -3.250380135e+00 -2.512094645e+00 -2.512094645e+00 -2.999748652e+00 -2.999748652e+00 2.30 -3.063291080e+00 -3.063291080e+00 -3.381606028e+00 -3.381606028e+00 -2.543685098e+00 -2.543685098e+00 -3.152473123e+00 -3.152473123e+00 2.32 -3.092705396e+00 -3.092705396e+00 -3.478422724e+00 -3.478422724e+00 -2.559377729e+00 -2.559377729e+00 -3.269949366e+00 -3.269949366e+00 2.34 -3.108826881e+00 -3.108826881e+00 -3.549527263e+00 -3.549527263e+00 -2.563534160e+00 -2.563534160e+00 -3.361329068e+00 -3.361329068e+00 2.36 -3.117916862e+00 -3.117916862e+00 -3.603465675e+00 -3.603465675e+00 -2.560432051e+00 -2.560432051e+00 -3.435393910e+00 -3.435393910e+00 2.38 -3.122979639e+00 -3.122979639e+00 -3.645204216e+00 -3.645204216e+00 -2.552488739e+00 -2.552488739e+00 -3.497183595e+00 -3.497183595e+00 2.40 -3.124361462e+00 -3.124361462e+00 -3.676035833e+00 -3.676035833e+00 -2.540259962e+00 -2.540259962e+00 -3.547987583e+00 -3.547987583e+00 2.42 -3.122277063e+00 -3.122277063e+00 -3.697041656e+00 -3.697041656e+00 -2.524201035e+00 -2.524201035e+00 -3.588861725e+00 -3.588861725e+00 2.44 -3.116916312e+00 -3.116916312e+00 -3.709212556e+00 -3.709212556e+00 -2.504772358e+00 -2.504772358e+00 -3.620846235e+00 -3.620846235e+00 2.46 -3.108460611e+00 -3.108460611e+00 -3.713437873e+00 -3.713437873e+00 -2.482427857e+00 -2.482427857e+00 -3.644924581e+00 -3.644924581e+00 2.48 -3.097088130e+00 -3.097088130e+00 -3.710544224e+00 -3.710544224e+00 -2.457607891e+00 -2.457607891e+00 -3.661968192e+00 -3.661968192e+00 2.50 -3.082949178e+00 -3.082949178e+00 -3.701322735e+00 -3.701322735e+00 -2.430738430e+00 -2.430738430e+00 -3.672736573e+00 -3.672736573e+00 2.52 -3.066112513e+00 -3.066112513e+00 -3.686532529e+00 -3.686532529e+00 -2.402233812e+00 -2.402233812e+00 -3.677922504e+00 -3.677922504e+00 2.54 -3.046591925e+00 -3.046591925e+00 -3.666901350e+00 -3.666901350e+00 -2.372498345e+00 -2.372498345e+00 -3.678016580e+00 -3.678016580e+00 2.56 -3.024426915e+00 -3.024426915e+00 -3.643119250e+00 -3.643119250e+00 -2.341923121e+00 -2.341923121e+00 -3.673477258e+00 -3.673477258e+00 2.58 -2.999686216e+00 -2.999686216e+00 -3.615844907e+00 -3.615844907e+00 -2.310886142e+00 -2.310886142e+00 -3.664779251e+00 -3.664779251e+00 2.60 -2.972462120e+00 -2.972462120e+00 -3.585664967e+00 -3.585664967e+00 -2.279722701e+00 -2.279722701e+00 -3.652391935e+00 -3.652391935e+00 2.62 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