# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # 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 nan nan nan nan 0.80 nan nan nan nan -6.194535968e+02 -6.194535968e+02 nan nan 0.82 nan nan nan nan -5.730580532e+02 -5.730580532e+02 nan nan 0.84 nan nan nan nan -5.292140020e+02 -5.292140020e+02 nan nan 0.86 nan nan nan nan -4.883476442e+02 -4.883476442e+02 nan nan 0.88 nan nan nan nan -4.508555798e+02 -4.508555798e+02 nan nan 0.90 -6.783549080e+02 -6.783549080e+02 nan nan -4.167895704e+02 -4.167895704e+02 nan nan 0.92 -6.336125297e+02 -6.336125297e+02 nan nan -3.855556549e+02 -3.855556549e+02 nan nan 0.94 -5.909462068e+02 -5.909462068e+02 nan nan -3.561590381e+02 -3.561590381e+02 nan nan 0.96 -5.503260968e+02 -5.503260968e+02 nan nan -3.282587077e+02 -3.282587077e+02 nan nan 0.98 -5.131520947e+02 -5.131520947e+02 nan nan -3.021563521e+02 -3.021563521e+02 nan nan 1.00 -4.796733813e+02 -4.796733813e+02 nan nan -2.779281610e+02 -2.779281610e+02 nan nan 1.02 -4.489076668e+02 -4.489076668e+02 -5.971544782e+02 -5.971544782e+02 -2.553936958e+02 -2.553936958e+02 -6.314056220e+02 -6.314056220e+02 1.04 -4.202800902e+02 -4.202800902e+02 -5.630389093e+02 -5.630389093e+02 -2.343566241e+02 -2.343566241e+02 -5.952737333e+02 -5.952737333e+02 1.06 -3.939435798e+02 -3.939435798e+02 -5.310672486e+02 -5.310672486e+02 -2.147581862e+02 -2.147581862e+02 -5.615029982e+02 -5.615029982e+02 1.08 -3.696147031e+02 -3.696147031e+02 -5.012760874e+02 -5.012760874e+02 -1.967559929e+02 -1.967559929e+02 -5.294400741e+02 -5.294400741e+02 1.10 -3.468945535e+02 -3.468945535e+02 -4.731039426e+02 -4.731039426e+02 -1.802639846e+02 -1.802639846e+02 -4.985938721e+02 -4.985938721e+02 1.12 -3.260006670e+02 -3.260006670e+02 -4.459624702e+02 -4.459624702e+02 -1.650702974e+02 -1.650702974e+02 -4.690151967e+02 -4.690151967e+02 1.14 -3.071853465e+02 -3.071853465e+02 -4.199569140e+02 -4.199569140e+02 -1.512794802e+02 -1.512794802e+02 -4.411719330e+02 -4.411719330e+02 1.16 -2.901362212e+02 -2.901362212e+02 -3.952872843e+02 -3.952872843e+02 -1.390096106e+02 -1.390096106e+02 -4.154747345e+02 -4.154747345e+02 1.18 -2.741140622e+02 -2.741140622e+02 -3.722430949e+02 -3.722430949e+02 -1.282569855e+02 -1.282569855e+02 -3.920050236e+02 -3.920050236e+02 1.20 -2.584633955e+02 -2.584633955e+02 -3.511991430e+02 -3.511991430e+02 -1.189254847e+02 -1.189254847e+02 -3.704885486e+02 -3.704885486e+02 1.22 -2.430084951e+02 -2.430084951e+02 -3.319535700e+02 -3.319535700e+02 -1.106850866e+02 -1.106850866e+02 -3.505292216e+02 -3.505292216e+02 1.24 -2.279330145e+02 -2.279330145e+02 -3.139032789e+02 -3.139032789e+02 -1.030302551e+02 -1.030302551e+02 -3.318993853e+02 -3.318993853e+02 1.26 -2.133208697e+02 -2.133208697e+02 -2.968817823e+02 -2.968817823e+02 -9.570583197e+01 -9.570583197e+01 -3.144720780e+02 -3.144720780e+02 1.28 -1.990656847e+02 -1.990656847e+02 -2.811806627e+02 -2.811806627e+02 -8.878997303e+01 -8.878997303e+01 -2.980505886e+02 -2.980505886e+02 1.30 -1.850603771e+02 -1.850603771e+02 -2.667376529e+02 -2.667376529e+02 -8.232227408e+01 -8.232227408e+01 -2.823786447e+02 -2.823786447e+02 1.32 -1.711719529e+02 -1.711719529e+02 -2.530760914e+02 -2.530760914e+02 -7.617745994e+01 -7.617745994e+01 -2.673541308e+02 -2.673541308e+02 1.34 -1.573120427e+02 -1.573120427e+02 -2.397800070e+02 -2.397800070e+02 -7.017485858e+01 -7.017485858e+01 -2.530180909e+02 -2.530180909e+02 1.36 -1.437491006e+02 -1.437491006e+02 -2.268811511e+02 -2.268811511e+02 -6.427652443e+01 -6.427652443e+01 -2.393862125e+02 -2.393862125e+02 1.38 -1.309384404e+02 -1.309384404e+02 -2.146299040e+02 -2.146299040e+02 -5.858793750e+01 -5.858793750e+01 -2.264943457e+02 -2.264943457e+02 1.40 -1.192146229e+02 -1.192146229e+02 -2.030794075e+02 -2.030794075e+02 -5.319539990e+01 -5.319539990e+01 -2.144330680e+02 -2.144330680e+02 1.42 -1.086863600e+02 -1.086863600e+02 -1.919641794e+02 -1.919641794e+02 -4.804234943e+01 -4.804234943e+01 -2.031915200e+02 -2.031915200e+02 1.44 -9.930228794e+01 -9.930228794e+01 -1.809887880e+02 -1.809887880e+02 -4.301429202e+01 -4.301429202e+01 -1.925612741e+02 -1.925612741e+02 1.46 -9.086177080e+01 -9.086177080e+01 -1.700059710e+02 -1.700059710e+02 -3.800843674e+01 -3.800843674e+01 -1.822114081e+02 -1.822114081e+02 1.48 -8.315262599e+01 -8.315262599e+01 -1.590584167e+02 -1.590584167e+02 -3.298062641e+01 -3.298062641e+01 -1.719241850e+02 -1.719241850e+02 1.50 -7.602514782e+01 -7.602514782e+01 -1.483238830e+02 -1.483238830e+02 -2.796943717e+01 -2.796943717e+01 -1.616809448e+02 -1.616809448e+02 1.52 -6.938163868e+01 -6.938163868e+01 -1.379662015e+02 -1.379662015e+02 -2.336637493e+01 -2.336637493e+01 -1.515813763e+02 -1.515813763e+02 1.54 -6.318762225e+01 -6.318762225e+01 -1.280359260e+02 -1.280359260e+02 -1.920895664e+01 -1.920895664e+01 -1.417098603e+02 -1.417098603e+02 1.56 -5.746202323e+01 -5.746202323e+01 -1.184293305e+02 -1.184293305e+02 -1.536155879e+01 -1.536155879e+01 -1.320802472e+02 -1.320802472e+02 1.58 -5.222473094e+01 -5.222473094e+01 -1.089435896e+02 -1.089435896e+02 -1.180157120e+01 -1.180157120e+01 -1.226735226e+02 -1.226735226e+02 1.60 -4.745001696e+01 -4.745001696e+01 -9.939665376e+01 -9.939665376e+01 -8.560622383e+00 -8.560622383e+00 -1.134621983e+02 -1.134621983e+02 1.62 -4.302043659e+01 -4.302043659e+01 -8.979775642e+01 -8.979775642e+01 -5.915237518e+00 -5.915237518e+00 -1.044122663e+02 -1.044122663e+02 1.64 -3.879012431e+01 -3.879012431e+01 -8.037953289e+01 -8.037953289e+01 -3.963065932e+00 -3.963065932e+00 -9.549493692e+01 -9.549493692e+01 1.66 -3.467734144e+01 -3.467734144e+01 -7.143879376e+01 -7.143879376e+01 -2.515123731e+00 -2.515123731e+00 -8.673359124e+01 -8.673359124e+01 1.68 -3.067970908e+01 -3.067970908e+01 -6.315250290e+01 -6.315250290e+01 -1.436200697e+00 -1.436200697e+00 -7.821819440e+01 -7.821819440e+01 1.70 -2.684346480e+01 -2.684346480e+01 -5.554108399e+01 -5.554108399e+01 -6.622191461e-01 -6.622191461e-01 -7.005533785e+01 -7.005533785e+01 1.72 -2.332527192e+01 -2.332527192e+01 -4.858480812e+01 -4.858480812e+01 -1.675107489e-01 -1.675107489e-01 -6.230478774e+01 -6.230478774e+01 1.74 -2.009756895e+01 -2.009756895e+01 -4.227719115e+01 -4.227719115e+01 8.899908660e-02 8.899908660e-02 -5.496508943e+01 -5.496508943e+01 1.76 -1.704615477e+01 -1.704615477e+01 -3.659312143e+01 -3.659312143e+01 1.815491501e-01 1.815491501e-01 -4.800449302e+01 -4.800449302e+01 1.78 -1.412673811e+01 -1.412673811e+01 -3.143841234e+01 -3.143841234e+01 1.911771775e-01 1.911771775e-01 -4.141160767e+01 -4.141160767e+01 1.80 -1.132734565e+01 -1.132734565e+01 -2.667269159e+01 -2.667269159e+01 1.481746012e-01 1.481746012e-01 -3.521999159e+01 -3.521999159e+01 1.82 -8.750551605e+00 -8.750551605e+00 -2.216505579e+01 -2.216505579e+01 6.460686391e-02 6.460686391e-02 -2.946597117e+01 -2.946597117e+01 1.84 -6.666942331e+00 -6.666942331e+00 -1.785216568e+01 -1.785216568e+01 -3.017191369e-02 -3.017191369e-02 -2.417734824e+01 -2.417734824e+01 1.86 -4.998377045e+00 -4.998377045e+00 -1.375721394e+01 -1.375721394e+01 -1.179162271e-01 -1.179162271e-01 -1.942616201e+01 -1.942616201e+01 1.88 -3.693958923e+00 -3.693958923e+00 -1.013918531e+01 -1.013918531e+01 -1.998216936e-01 -1.998216936e-01 -1.554719432e+01 -1.554719432e+01 1.90 -2.708174516e+00 -2.708174516e+00 -7.412869116e+00 -7.412869116e+00 -2.833721192e-01 -2.833721192e-01 -1.239003666e+01 -1.239003666e+01 1.92 -1.986094033e+00 -1.986094033e+00 -5.433419407e+00 -5.433419407e+00 -3.738343328e-01 -3.738343328e-01 -9.767438636e+00 -9.767438636e+00 1.94 -1.478109902e+00 -1.478109902e+00 -4.015618670e+00 -4.015618670e+00 -4.720950445e-01 -4.720950445e-01 -7.556641830e+00 -7.556641830e+00 1.96 -1.149959037e+00 -1.149959037e+00 -3.033234162e+00 -3.033234162e+00 -5.773057738e-01 -5.773057738e-01 -5.690645437e+00 -5.690645437e+00 1.98 -9.758615581e-01 -9.758615581e-01 -2.394728874e+00 -2.394728874e+00 -6.896542826e-01 -6.896542826e-01 -4.312087278e+00 -4.312087278e+00 2.00 -9.273779416e-01 -9.273779416e-01 -2.023347900e+00 -2.023347900e+00 -8.095329801e-01 -8.095329801e-01 -3.353428335e+00 -3.353428335e+00 2.02 -9.722548481e-01 -9.722548481e-01 -1.851546444e+00 -1.851546444e+00 -9.372128577e-01 -9.372128577e-01 -2.698267016e+00 -2.698267016e+00 2.04 -1.082916488e+00 -1.082916488e+00 -1.825080169e+00 -1.825080169e+00 -1.071688572e+00 -1.071688572e+00 -2.274354897e+00 -2.274354897e+00 2.06 -1.245689387e+00 -1.245689387e+00 -1.900323035e+00 -1.900323035e+00 -1.210423203e+00 -1.210423203e+00 -2.036032219e+00 -2.036032219e+00 2.08 -1.452098156e+00 -1.452098156e+00 -2.041164015e+00 -2.041164015e+00 -1.350581516e+00 -1.350581516e+00 -1.944097002e+00 -1.944097002e+00 2.10 -1.687812479e+00 -1.687812479e+00 -2.218616096e+00 -2.218616096e+00 -1.489914326e+00 -1.489914326e+00 -1.958528963e+00 -1.958528963e+00 2.12 -1.933138799e+00 -1.933138799e+00 -2.410989253e+00 -2.410989253e+00 -1.626080563e+00 -1.626080563e+00 -2.043952897e+00 -2.043952897e+00 2.14 -2.164945503e+00 -2.164945503e+00 -2.602695319e+00 -2.602695319e+00 -1.756783753e+00 -1.756783753e+00 -2.174616236e+00 -2.174616236e+00 2.16 -2.368260997e+00 -2.368260997e+00 -2.780756195e+00 -2.780756195e+00 -1.880324991e+00 -1.880324991e+00 -2.334411741e+00 -2.334411741e+00 2.18 -2.544117481e+00 -2.544117481e+00 -2.935159069e+00 -2.935159069e+00 -1.996249062e+00 -1.996249062e+00 -2.510470941e+00 -2.510470941e+00 2.20 -2.695202203e+00 -2.695202203e+00 -3.063479003e+00 -3.063479003e+00 -2.105563932e+00 -2.105563932e+00 -2.690877214e+00 -2.690877214e+00 2.22 -2.823782121e+00 -2.823782121e+00 -3.170528526e+00 -3.170528526e+00 -2.210066540e+00 -2.210066540e+00 -2.864983216e+00 -2.864983216e+00 2.24 -2.932802746e+00 -2.932802746e+00 -3.263550052e+00 -3.263550052e+00 -2.311481280e+00 -2.311481280e+00 -3.026383487e+00 -3.026383487e+00 2.26 -3.025377601e+00 -3.025377601e+00 -3.348419756e+00 -3.348419756e+00 -2.403353383e+00 -2.403353383e+00 -3.171629775e+00 -3.171629775e+00 2.28 -3.104478280e+00 -3.104478280e+00 -3.431831293e+00 -3.431831293e+00 -2.474212212e+00 -2.474212212e+00 -3.301243611e+00 -3.301243611e+00 2.30 -3.172481350e+00 -3.172481350e+00 -3.517888975e+00 -3.517888975e+00 -2.513960260e+00 -2.513960260e+00 -3.416757635e+00 -3.416757635e+00 2.32 -3.231452874e+00 -3.231452874e+00 -3.603878209e+00 -3.603878209e+00 -2.515453243e+00 -2.515453243e+00 -3.518910674e+00 -3.518910674e+00 2.34 -3.282584558e+00 -3.282584558e+00 -3.683118098e+00 -3.683118098e+00 -2.476146645e+00 -2.476146645e+00 -3.607508233e+00 -3.607508233e+00 2.36 -3.325703448e+00 -3.325703448e+00 -3.750007972e+00 -3.750007972e+00 -2.399105373e+00 -2.399105373e+00 -3.682391722e+00 -3.682391722e+00 2.38 -3.359210973e+00 -3.359210973e+00 -3.800784601e+00 -3.800784601e+00 -2.291704173e+00 -2.291704173e+00 -3.744509096e+00 -3.744509096e+00 2.40 -3.380896881e+00 -3.380896881e+00 -3.833974996e+00 -3.833974996e+00 -2.162488714e+00 -2.162488714e+00 -3.795611952e+00 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