# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--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 2025-07-01 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 4.958202488e+02 4.958202488e+02 nan nan 0.80 nan nan nan nan 4.248073109e+02 4.248073109e+02 nan nan 0.82 nan nan nan nan 3.634309078e+02 3.634309078e+02 nan nan 0.84 nan nan nan nan 3.105017160e+02 3.105017160e+02 nan nan 0.86 nan nan nan nan 2.649461654e+02 2.649461654e+02 nan nan 0.88 nan nan nan nan 2.258052578e+02 2.258052578e+02 nan nan 0.90 4.016824024e+02 4.016824024e+02 nan nan 1.922291108e+02 1.922291108e+02 nan nan 0.92 3.421842953e+02 3.421842953e+02 nan nan 1.634691462e+02 1.634691462e+02 nan nan 0.94 2.913033475e+02 2.913033475e+02 nan nan 1.388691195e+02 1.388691195e+02 nan nan 0.96 2.479102384e+02 2.479102384e+02 nan nan 1.178556480e+02 1.178556480e+02 nan nan 0.98 2.109882125e+02 2.109882125e+02 3.985181262e+02 3.985181262e+02 9.992883679e+01 9.992883679e+01 nan nan 1.00 1.796328197e+02 1.796328197e+02 3.458524062e+02 3.458524062e+02 8.465377149e+01 8.465377149e+01 3.987593504e+02 3.987593504e+02 1.02 1.530471811e+02 1.530471811e+02 2.996214681e+02 2.996214681e+02 7.165296428e+01 7.165296428e+01 3.534912673e+02 3.534912673e+02 1.04 1.305346122e+02 1.305346122e+02 2.592402657e+02 2.592402657e+02 6.059958022e+01 6.059958022e+01 3.127818916e+02 3.127818916e+02 1.06 1.114897606e+02 1.114897606e+02 2.241196589e+02 2.241196589e+02 5.121125375e+01 5.121125375e+01 2.761138161e+02 2.761138161e+02 1.08 9.538927199e+01 9.538927199e+01 1.936875360e+02 1.936875360e+02 4.324452123e+01 4.324452123e+01 2.432985157e+02 2.432985157e+02 1.10 8.178264503e+01 8.178264503e+01 1.674023692e+02 1.674023692e+02 3.648983884e+01 3.648983884e+01 2.140906648e+02 2.140906648e+02 1.12 7.028361085e+01 7.028361085e+01 1.447612810e+02 1.447612810e+02 3.076716463e+01 3.076716463e+01 1.882133954e+02 1.882133954e+02 1.14 6.056217855e+01 6.056217855e+01 1.253041754e+02 1.253041754e+02 2.592206582e+01 2.592206582e+01 1.653765675e+02 1.653765675e+02 1.16 5.233734219e+01 5.233734219e+01 1.086150816e+02 1.086150816e+02 2.182228691e+01 2.182228691e+01 1.452896699e+02 1.452896699e+02 1.18 4.537051074e+01 4.537051074e+01 9.432159496e+01 9.432159496e+01 1.835474346e+01 1.835474346e+01 1.276706748e+02 1.276706748e+02 1.20 3.945965276e+01 3.945965276e+01 8.209305839e+01 8.209305839e+01 1.542289924e+01 1.542289924e+01 1.122518609e+02 1.122518609e+02 1.22 3.443412357e+01 3.443412357e+01 7.163795684e+01 7.163795684e+01 1.294447869e+01 1.294447869e+01 9.878338280e+01 9.878338280e+01 1.24 3.015013781e+01 3.015013781e+01 6.270087406e+01 6.270087406e+01 1.084947962e+01 1.084947962e+01 8.703519035e+01 8.703519035e+01 1.26 2.648682464e+01 2.648682464e+01 5.505924499e+01 5.505924499e+01 9.078442413e+00 9.078442413e+00 7.679775642e+01 7.679775642e+01 1.28 2.334280962e+01 2.334280962e+01 4.852007909e+01 4.852007909e+01 7.580828513e+00 7.580828513e+00 6.788197308e+01 6.788197308e+01 1.30 2.063326875e+01 2.063326875e+01 4.291673913e+01 4.291673913e+01 6.313577236e+00 6.313577236e+00 6.011847014e+01 6.011847014e+01 1.32 1.828739389e+01 1.828739389e+01 3.810588811e+01 3.810588811e+01 5.240057007e+00 5.240057007e+00 5.335654857e+01 5.335654857e+01 1.34 1.624622083e+01 1.624622083e+01 3.396471777e+01 3.396471777e+01 4.329178139e+00 4.329178139e+00 4.746291724e+01 4.746291724e+01 1.36 1.446077453e+01 1.446077453e+01 3.038840053e+01 3.038840053e+01 3.554618906e+00 3.554618906e+00 4.232030366e+01 4.232030366e+01 1.38 1.289048626e+01 1.289048626e+01 2.728776764e+01 2.728776764e+01 2.894146717e+00 2.894146717e+00 3.782600897e+01 3.782600897e+01 1.40 1.150183675e+01 1.150183675e+01 2.458722379e+01 2.458722379e+01 2.329028770e+00 2.329028770e+00 3.389047533e+01 3.389047533e+01 1.42 1.026710219e+01 1.026710219e+01 2.222288888e+01 2.222288888e+01 1.843521009e+00 1.843521009e+00 3.043590510e+01 3.043590510e+01 1.44 9.163358611e+00 9.163358611e+00 2.014095706e+01 2.014095706e+01 1.424425583e+00 1.424425583e+00 2.739493129e+01 2.739493129e+01 1.46 8.171713010e+00 8.171713010e+00 1.829625365e+01 1.829625365e+01 1.060709404e+00 1.060709404e+00 2.470938248e+01 2.470938248e+01 1.48 7.276596549e+00 7.276596549e+00 1.665097227e+01 1.665097227e+01 7.431752251e-01 7.431752251e-01 2.232917179e+01 2.232917179e+01 1.50 6.465005324e+00 6.465005324e+00 1.517357614e+01 1.517357614e+01 4.641788837e-01 4.641788837e-01 2.021128651e+01 2.021128651e+01 1.52 5.725981383e+00 5.725981383e+00 1.383784785e+01 1.383784785e+01 2.173874965e-01 2.173874965e-01 1.831889098e+01 1.831889098e+01 1.54 5.050293218e+00 5.050293218e+00 1.262207026e+01 1.262207026e+01 -2.427069243e-03 -2.427069243e-03 1.662051803e+01 1.662051803e+01 1.56 4.430167594e+00 4.430167594e+00 1.150831730e+01 1.150831730e+01 -1.995671052e-01 -1.995671052e-01 1.508932065e+01 1.508932065e+01 1.58 3.859060762e+00 3.859060762e+00 1.048184865e+01 1.048184865e+01 -3.775620775e-01 -3.775620775e-01 1.370243168e+01 1.370243168e+01 1.60 3.331463385e+00 3.331463385e+00 9.530591973e+00 9.530591973e+00 -5.393169126e-01 -5.393169126e-01 1.244041770e+01 1.244041770e+01 1.62 2.842734964e+00 2.842734964e+00 8.644706372e+00 8.644706372e+00 -6.872066018e-01 -6.872066018e-01 1.128679964e+01 1.128679964e+01 1.64 2.388963391e+00 2.388963391e+00 7.816210806e+00 7.816210806e+00 -8.231503715e-01 -8.231503715e-01 1.022763266e+01 1.022763266e+01 1.66 1.966846064e+00 1.966846064e+00 7.038666565e+00 7.038666565e+00 -9.486914426e-01 -9.486914426e-01 9.251139777e+00 9.251139777e+00 1.68 1.573589637e+00 1.573589637e+00 6.306910887e+00 6.306910887e+00 -1.065061631e+00 -1.065061631e+00 8.347393754e+00 8.347393754e+00 1.70 1.206825525e+00 1.206825525e+00 5.616832706e+00 5.616832706e+00 -1.173239977e+00 -1.173239977e+00 7.508041777e+00 7.508041777e+00 1.72 8.645389135e-01 8.645389135e-01 4.965178719e+00 4.965178719e+00 -1.273999103e+00 -1.273999103e+00 6.726067865e+00 6.726067865e+00 1.74 5.450092951e-01 5.450092951e-01 4.349347653e+00 4.349347653e+00 -1.367943589e+00 -1.367943589e+00 5.995588484e+00 5.995588484e+00 1.76 2.467606955e-01 2.467606955e-01 3.767226623e+00 3.767226623e+00 -1.455543730e+00 -1.455543730e+00 5.311674913e+00 5.311674913e+00 1.78 -3.147982666e-02 -3.147982666e-02 3.217095849e+00 3.217095849e+00 -1.537162382e+00 -1.537162382e+00 4.670200376e+00 4.670200376e+00 1.80 -2.908215584e-01 -2.908215584e-01 2.697545910e+00 2.697545910e+00 -1.613078996e+00 -1.613078996e+00 4.067712146e+00 4.067712146e+00 1.82 -5.322768264e-01 -5.322768264e-01 2.207327656e+00 2.207327656e+00 -1.683532371e+00 -1.683532371e+00 3.501275260e+00 3.501275260e+00 1.84 -7.568045738e-01 -7.568045738e-01 1.745270374e+00 1.745270374e+00 -1.748732750e+00 -1.748732750e+00 2.968384845e+00 2.968384845e+00 1.86 -9.653155876e-01 -9.653155876e-01 1.310259950e+00 1.310259950e+00 -1.808869918e+00 -1.808869918e+00 2.466895234e+00 2.466895234e+00 1.88 -1.158674925e+00 -1.158674925e+00 9.012005271e-01 9.012005271e-01 -1.864132613e+00 -1.864132613e+00 1.994934218e+00 1.994934218e+00 1.90 -1.337704223e+00 -1.337704223e+00 5.170172679e-01 5.170172679e-01 -1.914708594e+00 -1.914708594e+00 1.550861727e+00 1.550861727e+00 1.92 -1.503183882e+00 -1.503183882e+00 1.566587280e-01 1.566587280e-01 -1.960783973e+00 -1.960783973e+00 1.133223791e+00 1.133223791e+00 1.94 -1.655855132e+00 -1.655855132e+00 -1.809014905e-01 -1.809014905e-01 -2.002542635e+00 -2.002542635e+00 7.407040176e-01 7.407040176e-01 1.96 -1.796421996e+00 -1.796421996e+00 -4.966634389e-01 -4.966634389e-01 -2.040165749e+00 -2.040165749e+00 3.720989786e-01 3.720989786e-01 1.98 -1.925553144e+00 -1.925553144e+00 -7.915998106e-01 -7.915998106e-01 -2.073831351e+00 -2.073831351e+00 2.630357542e-02 2.630357542e-02 2.00 -2.043883659e+00 -2.043883659e+00 -1.066655193e+00 -1.066655193e+00 -2.103713993e+00 -2.103713993e+00 -2.977024461e-01 -2.977024461e-01 2.02 -2.152017143e+00 -2.152017143e+00 -1.322745550e+00 -1.322745550e+00 -2.129984457e+00 -2.129984457e+00 -6.008808714e-01 -6.008808714e-01 2.04 -2.250529079e+00 -2.250529079e+00 -1.560757899e+00 -1.560757899e+00 -2.152809518e+00 -2.152809518e+00 -8.841614556e-01 -8.841614556e-01 2.06 -2.339956689e+00 -2.339956689e+00 -1.781550165e+00 -1.781550165e+00 -2.172351754e+00 -2.172351754e+00 -1.148445240e+00 -1.148445240e+00 2.08 -2.420820205e+00 -2.420820205e+00 -1.985951176e+00 -1.985951176e+00 -2.188769399e+00 -2.188769399e+00 -1.394605186e+00 -1.394605186e+00 2.10 -2.493610223e+00 -2.493610223e+00 -2.174760803e+00 -2.174760803e+00 -2.202216233e+00 -2.202216233e+00 -1.623485589e+00 -1.623485589e+00 2.12 -2.558792510e+00 -2.558792510e+00 -2.348750188e+00 -2.348750188e+00 -2.212841500e+00 -2.212841500e+00 -1.835901827e+00 -1.835901827e+00 2.14 -2.616809291e+00 -2.616809291e+00 -2.508661750e+00 -2.508661750e+00 -2.220983814e+00 -2.220983814e+00 -2.032640677e+00 -2.032640677e+00 2.16 -2.668080393e+00 -2.668080393e+00 -2.655208427e+00 -2.655208427e+00 -2.228737786e+00 -2.228737786e+00 -2.214460668e+00 -2.214460668e+00 2.18 -2.713004355e+00 -2.713004355e+00 -2.789075619e+00 -2.789075619e+00 -2.232079923e+00 -2.232079923e+00 -2.382092494e+00 -2.382092494e+00 2.20 -2.751959467e+00 -2.751959467e+00 -2.910922224e+00 -2.910922224e+00 -2.232696340e+00 -2.232696340e+00 -2.536239645e+00 -2.536239645e+00 2.22 -2.785304764e+00 -2.785304764e+00 -3.021381171e+00 -3.021381171e+00 -2.231173219e+00 -2.231173219e+00 -2.677578837e+00 -2.677578837e+00 2.24 -2.813380965e+00 -2.813380965e+00 -3.121064269e+00 -3.121064269e+00 -2.227632132e+00 -2.227632132e+00 -2.806760629e+00 -2.806760629e+00 2.26 -2.836511375e+00 -2.836511375e+00 -3.210567762e+00 -3.210567762e+00 -2.222190192e+00 -2.222190192e+00 -2.924410031e+00 -2.924410031e+00 2.28 -2.855002728e+00 -2.855002728e+00 -3.290462205e+00 -3.290462205e+00 -2.214960124e+00 -2.214960124e+00 -3.031127148e+00 -3.031127148e+00 2.30 -2.869146005e+00 -2.869146005e+00 -3.361291736e+00 -3.361291736e+00 -2.206050340e+00 -2.206050340e+00 -3.127487825e+00 -3.127487825e+00 2.32 -2.879217196e+00 -2.879217196e+00 -3.423575147e+00 -3.423575147e+00 -2.195565020e+00 -2.195565020e+00 -3.214044319e+00 -3.214044319e+00 2.34 -2.885478033e+00 -2.885478033e+00 -3.477806915e+00 -3.477806915e+00 -2.183604202e+00 -2.183604202e+00 -3.291325976e+00 -3.291325976e+00 2.36 -2.888176690e+00 -2.888176690e+00 -3.524458210e+00 -3.524458210e+00 -2.170263876e+00 -2.170263876e+00 -3.359839905e+00 -3.359839905e+00 2.38 -2.887548437e+00 -2.887548437e+00 -3.563977859e+00 -3.563977859e+00 -2.155636082e+00 -2.155636082e+00 -3.420071484e+00 -3.420071484e+00 2.40 -2.883816275e+00 -2.883816275e+00 -3.596793283e+00 -3.596793283e+00 -2.139809011e+00 -2.139809011e+00 -3.472484485e+00 -3.472484485e+00 2.42 -2.877196993e+00 -2.877196993e+00 -3.623318672e+00 -3.623318672e+00 -2.122870746e+00 -2.122870746e+00 -3.517529747e+00 -3.517529747e+00 2.44 -2.867911666e+00 -2.867911666e+00 -3.643969102e+00 -3.643969102e+00 -2.104915992e+00 -2.104915992e+00 -3.555659315e+00 -3.555659315e+00 2.46 -2.856170481e+00 -2.856170481e+00 -3.659140407e+00 -3.659140407e+00 -2.086035698e+00 -2.086035698e+00 -3.587306117e+00 -3.587306117e+00 2.48 -2.842170091e+00 -2.842170091e+00 -3.669205775e+00 -3.669205775e+00 -2.066315062e+00 -2.066315062e+00 -3.612880777e+00 -3.612880777e+00 2.50 -2.826094473e+00 -2.826094473e+00 -3.674517013e+00 -3.674517013e+00 -2.045833876e+00 -2.045833876e+00 -3.632776775e+00 -3.632776775e+00 2.52 -2.808115728e+00 -2.808115728e+00 -3.675405736e+00 -3.675405736e+00 -2.024666859e+00 -2.024666859e+00 -3.647368978e+00 -3.647368978e+00 2.54 -2.788394830e+00 -2.788394830e+00 -3.672184488e+00 -3.672184488e+00 -2.002883964e+00 -2.002883964e+00 -3.657011418e+00 -3.657011418e+00 2.56 -2.767082324e+00 -2.767082324e+00 -3.665147807e+00 -3.665147807e+00 -1.980550690e+00 -1.980550690e+00 -3.662038358e+00 -3.662038358e+00 2.58 -2.744318989e+00 -2.744318989e+00 -3.654573224e+00 -3.654573224e+00 -1.961616763e+00 -1.961616763e+00 -3.662765371e+00 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