# 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 = CuFe2Ti # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 2.978410445e+02 2.978410445e+02 1.00 2.674412870e+02 2.674412870e+02 1.02 2.401679431e+02 2.401679431e+02 1.04 2.157342551e+02 2.157342551e+02 1.06 1.938652953e+02 1.938652953e+02 1.08 1.743025574e+02 1.743025574e+02 1.10 1.568064636e+02 1.568064636e+02 1.12 1.411574157e+02 1.411574157e+02 1.14 1.271558506e+02 1.271558506e+02 1.16 1.146216294e+02 1.146216294e+02 1.18 1.033930079e+02 1.033930079e+02 1.20 9.332536825e+01 9.332536825e+01 1.22 8.428983304e+01 8.428983304e+01 1.24 7.617184917e+01 7.617184917e+01 1.26 6.886979354e+01 6.886979354e+01 1.28 6.229364061e+01 6.229364061e+01 1.30 5.636368662e+01 5.636368662e+01 1.32 5.100937897e+01 5.100937897e+01 1.34 4.616829707e+01 4.616829707e+01 1.36 4.178522924e+01 4.178522924e+01 1.38 3.781133819e+01 3.781133819e+01 1.40 3.420341510e+01 3.420341510e+01 1.42 3.092321593e+01 3.092321593e+01 1.44 2.793687666e+01 2.793687666e+01 1.46 2.521439566e+01 2.521439566e+01 1.48 2.272917665e+01 2.272917665e+01 1.50 2.045762666e+01 2.045762666e+01 1.52 1.837880367e+01 1.837880367e+01 1.54 1.647410752e+01 1.647410752e+01 1.56 1.472700588e+01 1.472700588e+01 1.58 1.312279464e+01 1.312279464e+01 1.60 1.164838375e+01 1.164838375e+01 1.62 1.029211728e+01 1.029211728e+01 1.64 9.043614807e+00 9.043614807e+00 1.66 7.893626366e+00 7.893626366e+00 1.68 6.833906427e+00 6.833906427e+00 1.70 5.857102593e+00 5.857102593e+00 1.72 4.956651580e+00 4.956651580e+00 1.74 4.126644225e+00 4.126644225e+00 1.76 3.361717141e+00 3.361717141e+00 1.78 2.656994886e+00 2.656994886e+00 1.80 2.008035018e+00 2.008035018e+00 1.82 1.410757503e+00 1.410757503e+00 1.84 8.614073521e-01 8.614073521e-01 1.86 3.565225946e-01 3.565225946e-01 1.88 -1.071073847e-01 -1.071073847e-01 1.90 -5.324596780e-01 -5.324596780e-01 1.92 -9.222950415e-01 -9.222950415e-01 1.94 -1.279174076e+00 -1.279174076e+00 1.96 -1.605472120e+00 -1.605472120e+00 1.98 -1.903393033e+00 -1.903393033e+00 2.00 -2.174981911e+00 -2.174981911e+00 2.02 -2.422136806e+00 -2.422136806e+00 2.04 -2.646619594e+00 -2.646619594e+00 2.06 -2.850065981e+00 -2.850065981e+00 2.08 -3.033993338e+00 -3.033993338e+00 2.10 -3.199799646e+00 -3.199799646e+00 2.12 -3.348779815e+00 -3.348779815e+00 2.14 -3.482138740e+00 -3.482138740e+00 2.16 -3.600996470e+00 -3.600996470e+00 2.18 -3.706395501e+00 -3.706395501e+00 2.20 -3.799306694e+00 -3.799306694e+00 2.22 -3.880634245e+00 -3.880634245e+00 2.24 -3.951220290e+00 -3.951220290e+00 2.26 -4.011849210e+00 -4.011849210e+00 2.28 -4.063251606e+00 -4.063251606e+00 2.30 -4.106108009e+00 -4.106108009e+00 2.32 -4.141056352e+00 -4.141056352e+00 2.34 -4.168713875e+00 -4.168713875e+00 2.36 -4.189661209e+00 -4.189661209e+00 2.38 -4.204435736e+00 -4.204435736e+00 2.40 -4.213534785e+00 -4.213534785e+00 2.42 -4.217422255e+00 -4.217422255e+00 2.44 -4.216537985e+00 -4.216537985e+00 2.46 -4.211289829e+00 -4.211289829e+00 2.48 -4.202053906e+00 -4.202053906e+00 2.50 -4.189177027e+00 -4.189177027e+00 2.52 -4.172978939e+00 -4.172978939e+00 2.54 -4.153754393e+00 -4.153754393e+00 2.56 -4.131775063e+00 -4.131775063e+00 2.58 -4.107291311e+00 -4.107291311e+00 2.60 -4.080533827e+00 -4.080533827e+00 2.62 -4.051715133e+00 -4.051715133e+00 2.64 -4.021030988e+00 -4.021030988e+00 2.66 -3.988661679e+00 -3.988661679e+00 2.68 -3.954773217e+00 -3.954773217e+00 2.70 -3.919518444e+00 -3.919518444e+00 2.72 -3.883038064e+00 -3.883038064e+00 2.74 -3.845461582e+00 -3.845461582e+00 2.76 -3.806908186e+00 -3.806908186e+00 2.78 -3.767487544e+00 -3.767487544e+00 2.80 -3.727300547e+00 -3.727300547e+00 2.82 -3.686439985e+00 -3.686439985e+00 2.84 -3.644991161e+00 -3.644991161e+00 2.86 -3.603032460e+00 -3.603032460e+00 2.88 -3.560635868e+00 -3.560635868e+00 2.90 -3.517867445e+00 -3.517867445e+00 2.92 -3.474787766e+00 -3.474787766e+00 2.94 -3.431452331e+00 -3.431452331e+00 2.96 -3.387911934e+00 -3.387911934e+00 2.98 -3.344213025e+00 -3.344213025e+00 3.00 -3.300398022e+00 -3.300398022e+00 3.02 -3.256619019e+00 -3.256619019e+00 3.04 -3.214308619e+00 -3.214308619e+00 3.06 -3.173972768e+00 -3.173972768e+00 3.08 -3.130002407e+00 -3.130002407e+00 3.10 -3.086004906e+00 -3.086004906e+00 3.12 -3.042077006e+00 -3.042077006e+00 3.14 -2.998240269e+00 -2.998240269e+00 3.16 -2.954514034e+00 -2.954514034e+00 3.18 -2.910915572e+00 -2.910915572e+00 3.20 -2.867460227e+00 -2.867460227e+00 3.22 -2.824161541e+00 -2.824161541e+00 3.24 -2.781031377e+00 -2.781031377e+00 3.26 -2.738080025e+00 -2.738080025e+00 3.28 -2.695316310e+00 -2.695316310e+00 3.30 -2.652747690e+00 -2.652747690e+00 3.32 -2.610380346e+00 -2.610380346e+00 3.34 -2.568219278e+00 -2.568219278e+00 3.36 -2.526268386e+00 -2.526268386e+00 3.38 -2.484530566e+00 -2.484530566e+00 3.40 -2.443007792e+00 -2.443007792e+00 3.42 -2.401701210e+00 -2.401701210e+00 3.44 -2.360611229e+00 -2.360611229e+00 3.46 -2.319737626e+00 -2.319737626e+00 3.48 -2.279079645e+00 -2.279079645e+00 3.50 -2.238636112e+00 -2.238636112e+00 3.52 -2.198405556e+00 -2.198405556e+00 3.54 -2.158386334e+00 -2.158386334e+00 3.56 -2.118576764e+00 -2.118576764e+00 3.58 -2.078975268e+00 -2.078975268e+00 3.60 -2.039580511e+00 -2.039580511e+00 3.62 -2.000391542e+00 -2.000391542e+00 3.64 -1.961407930e+00 -1.961407930e+00 3.66 -1.922629883e+00 -1.922629883e+00 3.68 -1.884058348e+00 -1.884058348e+00 3.70 -1.845695086e+00 -1.845695086e+00 3.72 -1.807542707e+00 -1.807542707e+00 3.74 -1.769604666e+00 -1.769604666e+00 3.76 -1.731885213e+00 -1.731885213e+00 3.78 -1.694389306e+00 -1.694389306e+00 3.80 -1.657122477e+00 -1.657122477e+00 3.82 -1.620090693e+00 -1.620090693e+00 3.84 -1.583300196e+00 -1.583300196e+00 3.86 -1.546757389e+00 -1.546757389e+00 3.88 -1.510468753e+00 -1.510468753e+00 3.90 -1.474440863e+00 -1.474440863e+00 3.92 -1.438680502e+00 -1.438680502e+00 3.94 -1.403194894e+00 -1.403194894e+00 3.96 -1.367992062e+00 -1.367992062e+00 3.98 -1.333081307e+00 -1.333081307e+00 4.00 -1.298473754e+00 -1.298473754e+00 4.02 -1.264182958e+00 -1.264182958e+00 4.04 -1.230225499e+00 -1.230225499e+00 4.06 -1.196621503e+00 -1.196621503e+00 4.08 -1.163395052e+00 -1.163395052e+00 4.10 -1.130574408e+00 -1.130574408e+00 4.12 -1.098192024e+00 -1.098192024e+00 4.14 -1.066284298e+00 -1.066284298e+00 4.16 -1.034891077e+00 -1.034891077e+00 4.18 -1.004054891e+00 -1.004054891e+00 4.20 -9.738199742e-01 -9.738199742e-01 4.22 -9.442310870e-01 -9.442310870e-01 4.24 -9.153322148e-01 -9.153322148e-01 4.26 -8.869658881e-01 -8.869658881e-01 4.28 -8.556454897e-01 -8.556454897e-01 4.30 -8.194050919e-01 -8.194050919e-01 4.32 -8.139068668e-01 -8.139068668e-01 4.34 -8.067004069e-01 -8.067004069e-01 4.36 -7.895635512e-01 -7.895635512e-01 4.38 -7.727248705e-01 -7.727248705e-01 4.40 -7.561765130e-01 -7.561765130e-01 4.42 -7.399123526e-01 -7.399123526e-01 4.44 -7.239274826e-01 -7.239274826e-01 4.46 -7.082178236e-01 -7.082178236e-01 4.48 -6.927798331e-01 -6.927798331e-01 4.50 -6.776102999e-01 -6.776102999e-01 4.52 -6.627062042e-01 -6.627062042e-01 4.54 -6.480646281e-01 -6.480646281e-01 4.56 -6.336826997e-01 -6.336826997e-01 4.58 -6.195575618e-01 -6.195575618e-01 4.60 -6.056863545e-01 -6.056863545e-01 4.62 -5.920662066e-01 -5.920662066e-01 4.64 -5.786942322e-01 -5.786942322e-01 4.66 -5.655675306e-01 -5.655675306e-01 4.68 -5.526831865e-01 -5.526831865e-01 4.70 -5.400382713e-01 -5.400382713e-01 4.72 -5.276298451e-01 -5.276298451e-01 4.74 -5.154549582e-01 -5.154549582e-01 4.76 -5.035106524e-01 -5.035106524e-01 4.78 -4.917939634e-01 -4.917939634e-01 4.80 -4.803019219e-01 -4.803019219e-01 4.82 -4.690315554e-01 -4.690315554e-01 4.84 -4.579798900e-01 -4.579798900e-01 4.86 -4.471439513e-01 -4.471439513e-01 4.88 -4.365207666e-01 -4.365207666e-01 4.90 -4.261073661e-01 -4.261073661e-01 4.92 -4.152418377e-01 -4.152418377e-01 4.94 -3.955726051e-01 -3.955726051e-01 4.96 -3.429355698e-01 -3.429355698e-01 4.98 -2.084308750e-01 -2.084308750e-01 5.00 -3.434924778e-22 -3.436004992e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 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