# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--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 2024-01-04 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 7.924789018e+02 7.924789018e+02 nan nan 0.78 nan nan nan nan 7.163517018e+02 7.163517018e+02 nan nan 0.80 nan nan nan nan 6.491583335e+02 6.491583335e+02 nan nan 0.82 nan nan nan nan 5.897056402e+02 5.897056402e+02 nan nan 0.84 nan nan nan nan 5.370645314e+02 5.370645314e+02 nan nan 0.86 8.461383227e+02 8.461383227e+02 nan nan 4.904366194e+02 4.904366194e+02 nan nan 0.88 7.715390384e+02 7.715390384e+02 nan nan 4.490797581e+02 4.490797581e+02 nan nan 0.90 7.051752026e+02 7.051752026e+02 nan nan 4.122873411e+02 4.122873411e+02 nan nan 0.92 6.461791275e+02 6.461791275e+02 nan nan 3.794497088e+02 3.794497088e+02 nan nan 0.94 5.936994236e+02 5.936994236e+02 nan nan 3.500019877e+02 3.500019877e+02 nan nan 0.96 5.469559386e+02 5.469559386e+02 nan nan 3.234881370e+02 3.234881370e+02 nan nan 0.98 5.052537773e+02 5.052537773e+02 7.310313828e+02 7.310313828e+02 2.995801867e+02 2.995801867e+02 8.114169068e+02 8.114169068e+02 1.00 4.679469435e+02 4.679469435e+02 6.746866477e+02 6.746866477e+02 2.779976751e+02 2.779976751e+02 7.495918995e+02 7.495918995e+02 1.02 4.344031493e+02 4.344031493e+02 6.236605174e+02 6.236605174e+02 2.585181059e+02 2.585181059e+02 6.932464767e+02 6.932464767e+02 1.04 4.040524353e+02 4.040524353e+02 5.774623359e+02 5.774623359e+02 2.409449061e+02 2.409449061e+02 6.418149889e+02 6.418149889e+02 1.06 3.763631694e+02 3.763631694e+02 5.356670094e+02 5.356670094e+02 2.250942596e+02 2.250942596e+02 5.948416140e+02 5.948416140e+02 1.08 3.509435996e+02 3.509435996e+02 4.978659872e+02 4.978659872e+02 2.107304391e+02 2.107304391e+02 5.518972631e+02 5.518972631e+02 1.10 3.275609935e+02 3.275609935e+02 4.636534824e+02 4.636534824e+02 1.976397940e+02 1.976397940e+02 5.125899982e+02 5.125899982e+02 1.12 3.060115075e+02 3.060115075e+02 4.326339497e+02 4.326339497e+02 1.856725094e+02 1.856725094e+02 4.765974817e+02 4.765974817e+02 1.14 2.861210951e+02 2.861210951e+02 4.044348333e+02 4.044348333e+02 1.746893511e+02 1.746893511e+02 4.436304770e+02 4.436304770e+02 1.16 2.677436243e+02 2.677436243e+02 3.787076991e+02 3.787076991e+02 1.645609129e+02 1.645609129e+02 4.134196705e+02 4.134196705e+02 1.18 2.507482123e+02 2.507482123e+02 3.551330172e+02 3.551330172e+02 1.551666704e+02 1.551666704e+02 3.857035448e+02 3.857035448e+02 1.20 2.350261135e+02 2.350261135e+02 3.334173503e+02 3.334173503e+02 1.464015443e+02 1.464015443e+02 3.602123298e+02 3.602123298e+02 1.22 2.204768664e+02 2.204768664e+02 3.132784309e+02 3.132784309e+02 1.381658536e+02 1.381658536e+02 3.367188538e+02 3.367188538e+02 1.24 2.069714382e+02 2.069714382e+02 2.944319763e+02 2.944319763e+02 1.303455071e+02 1.303455071e+02 3.150168871e+02 3.150168871e+02 1.26 1.943736267e+02 1.943736267e+02 2.766780019e+02 2.766780019e+02 1.228572091e+02 1.228572091e+02 2.949206565e+02 2.949206565e+02 1.28 1.826087778e+02 1.826087778e+02 2.599303299e+02 2.599303299e+02 1.156941627e+02 1.156941627e+02 2.762561309e+02 2.762561309e+02 1.30 1.715963286e+02 1.715963286e+02 2.441111688e+02 2.441111688e+02 1.088515295e+02 1.088515295e+02 2.588611776e+02 2.588611776e+02 1.32 1.612530500e+02 1.612530500e+02 2.291511113e+02 2.291511113e+02 1.023211364e+02 1.023211364e+02 2.425782462e+02 2.425782462e+02 1.34 1.514993871e+02 1.514993871e+02 2.149892853e+02 2.149892853e+02 9.609128045e+01 9.609128045e+01 2.272585782e+02 2.272585782e+02 1.36 1.422591349e+02 1.422591349e+02 2.015419414e+02 2.015419414e+02 9.015311093e+01 9.015311093e+01 2.128142767e+02 2.128142767e+02 1.38 1.334759110e+02 1.334759110e+02 1.887482354e+02 1.887482354e+02 8.449288939e+01 8.449288939e+01 1.991788383e+02 1.991788383e+02 1.40 1.251230928e+02 1.251230928e+02 1.765807858e+02 1.765807858e+02 7.909470207e+01 7.909470207e+01 1.862526026e+02 1.862526026e+02 1.42 1.171734460e+02 1.171734460e+02 1.650132843e+02 1.650132843e+02 7.394340747e+01 7.394340747e+01 1.739927213e+02 1.739927213e+02 1.44 1.095747998e+02 1.095747998e+02 1.540235727e+02 1.540235727e+02 6.902733900e+01 6.902733900e+01 1.623663383e+02 1.623663383e+02 1.46 1.023026745e+02 1.023026745e+02 1.435918810e+02 1.435918810e+02 6.433808369e+01 6.433808369e+01 1.513431954e+02 1.513431954e+02 1.48 9.534518239e+01 9.534518239e+01 1.336977455e+02 1.336977455e+02 5.986795530e+01 5.986795530e+01 1.408965897e+02 1.408965897e+02 1.50 8.869125480e+01 8.869125480e+01 1.243237522e+02 1.243237522e+02 5.561099113e+01 5.561099113e+01 1.309974772e+02 1.309974772e+02 1.52 8.233880605e+01 8.233880605e+01 1.154558061e+02 1.154558061e+02 5.156400738e+01 5.156400738e+01 1.216210238e+02 1.216210238e+02 1.54 7.628893883e+01 7.628893883e+01 1.070776254e+02 1.070776254e+02 4.772375184e+01 4.772375184e+01 1.127410837e+02 1.127410837e+02 1.56 7.054110606e+01 7.054110606e+01 9.916870321e+01 9.916870321e+01 4.408455407e+01 4.408455407e+01 1.043351150e+02 1.043351150e+02 1.58 6.509174317e+01 6.509174317e+01 9.170595701e+01 9.170595701e+01 4.063877033e+01 4.063877033e+01 9.638420956e+01 9.638420956e+01 1.60 5.993123251e+01 5.993123251e+01 8.466686376e+01 8.466686376e+01 3.737876780e+01 3.737876780e+01 8.887144833e+01 8.887144833e+01 1.62 5.504810885e+01 5.504810885e+01 7.803096275e+01 7.803096275e+01 3.429819254e+01 3.429819254e+01 8.178078103e+01 8.178078103e+01 1.64 5.043005704e+01 5.043005704e+01 7.177705943e+01 7.177705943e+01 3.139060217e+01 3.139060217e+01 7.509636132e+01 7.509636132e+01 1.66 4.606746047e+01 4.606746047e+01 6.588322036e+01 6.588322036e+01 2.864850059e+01 2.864850059e+01 6.880261006e+01 6.880261006e+01 1.68 4.195282452e+01 4.195282452e+01 6.032901327e+01 6.032901327e+01 2.606400531e+01 2.606400531e+01 6.288518688e+01 6.288518688e+01 1.70 3.807956517e+01 3.807956517e+01 5.509555335e+01 5.509555335e+01 2.362893651e+01 2.362893651e+01 5.733067909e+01 5.733067909e+01 1.72 3.444150650e+01 3.444150650e+01 5.016540957e+01 5.016540957e+01 2.133562565e+01 2.133562565e+01 5.212637392e+01 5.212637392e+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 6.161951727e-01 6.161951727e-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 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