# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Fe # implementation = 2025--Sharifi-H--Cu-Cr-Fe--LAMMPS--ipr1 # composition = Cr2CuFe # 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 1.590779278e+02 1.590779278e+02 1.00 1.472930295e+02 1.472930295e+02 1.02 1.366466539e+02 1.366466539e+02 1.04 1.269780995e+02 1.269780995e+02 1.06 1.181550361e+02 1.181550361e+02 1.08 1.100681035e+02 1.100681035e+02 1.10 1.026101111e+02 1.026101111e+02 1.12 9.565040941e+01 9.565040941e+01 1.14 8.916398706e+01 8.916398706e+01 1.16 8.312972476e+01 8.312972476e+01 1.18 7.752093990e+01 7.752093990e+01 1.20 7.230815147e+01 7.230815147e+01 1.22 6.746103807e+01 6.746103807e+01 1.24 6.294977510e+01 6.294977510e+01 1.26 5.874591091e+01 5.874591091e+01 1.28 5.482290962e+01 5.482290962e+01 1.30 5.115643517e+01 5.115643517e+01 1.32 4.772445409e+01 4.772445409e+01 1.34 4.450720070e+01 4.450720070e+01 1.36 4.148704993e+01 4.148704993e+01 1.38 3.864835328e+01 3.864835328e+01 1.40 3.597725991e+01 3.597725991e+01 1.42 3.346153252e+01 3.346153252e+01 1.44 3.109036711e+01 3.109036711e+01 1.46 2.885420403e+01 2.885420403e+01 1.48 2.674455493e+01 2.674455493e+01 1.50 2.475384936e+01 2.475384936e+01 1.52 2.287529736e+01 2.287529736e+01 1.54 2.110276655e+01 2.110276655e+01 1.56 1.943065678e+01 1.943065678e+01 1.58 1.785379459e+01 1.785379459e+01 1.60 1.636737740e+01 1.636737740e+01 1.62 1.496691109e+01 1.496691109e+01 1.64 1.364815181e+01 1.364815181e+01 1.66 1.240706973e+01 1.240706973e+01 1.68 1.123983371e+01 1.123983371e+01 1.70 1.014279410e+01 1.014279410e+01 1.72 9.112466751e+00 9.112466751e+00 1.74 8.145520514e+00 8.145520514e+00 1.76 7.238767614e+00 7.238767614e+00 1.78 6.389156910e+00 6.389156910e+00 1.80 5.593783611e+00 5.593783611e+00 1.82 4.849862797e+00 4.849862797e+00 1.84 4.154716942e+00 4.154716942e+00 1.86 3.505773904e+00 3.505773904e+00 1.88 2.900562764e+00 2.900562764e+00 1.90 2.336719077e+00 2.336719077e+00 1.92 1.811962296e+00 1.811962296e+00 1.94 1.324053159e+00 1.324053159e+00 1.96 8.708546197e-01 8.708546197e-01 1.98 4.503427908e-01 4.503427908e-01 2.00 6.060479276e-02 6.060479276e-02 2.02 -3.001636590e-01 -3.001636590e-01 2.04 -6.336612600e-01 -6.336612600e-01 2.06 -9.414898860e-01 -9.414898860e-01 2.08 -1.225166250e+00 -1.225166250e+00 2.10 -1.486131846e+00 -1.486131846e+00 2.12 -1.725762978e+00 -1.725762978e+00 2.14 -1.945362099e+00 -1.945362099e+00 2.16 -2.146159515e+00 -2.146159515e+00 2.18 -2.329318836e+00 -2.329318836e+00 2.20 -2.495945606e+00 -2.495945606e+00 2.22 -2.647083875e+00 -2.647083875e+00 2.24 -2.783717370e+00 -2.783717370e+00 2.26 -2.906772868e+00 -2.906772868e+00 2.28 -3.017123376e+00 -3.017123376e+00 2.30 -3.115591140e+00 -3.115591140e+00 2.32 -3.202950483e+00 -3.202950483e+00 2.34 -3.279930487e+00 -3.279930487e+00 2.36 -3.347217526e+00 -3.347217526e+00 2.38 -3.405457661e+00 -3.405457661e+00 2.40 -3.455258893e+00 -3.455258893e+00 2.42 -3.497193302e+00 -3.497193302e+00 2.44 -3.531799056e+00 -3.531799056e+00 2.46 -3.559582314e+00 -3.559582314e+00 2.48 -3.581019019e+00 -3.581019019e+00 2.50 -3.596557066e+00 -3.596557066e+00 2.52 -3.606628000e+00 -3.606628000e+00 2.54 -3.611646034e+00 -3.611646034e+00 2.56 -3.611997868e+00 -3.611997868e+00 2.58 -3.608044025e+00 -3.608044025e+00 2.60 -3.600120573e+00 -3.600120573e+00 2.62 -3.588540736e+00 -3.588540736e+00 2.64 -3.573596382e+00 -3.573596382e+00 2.66 -3.555559421e+00 -3.555559421e+00 2.68 -3.534683085e+00 -3.534683085e+00 2.70 -3.511203139e+00 -3.511203139e+00 2.72 -3.485338989e+00 -3.485338989e+00 2.74 -3.457294722e+00 -3.457294722e+00 2.76 -3.427260067e+00 -3.427260067e+00 2.78 -3.395411291e+00 -3.395411291e+00 2.80 -3.361912028e+00 -3.361912028e+00 2.82 -3.326914049e+00 -3.326914049e+00 2.84 -3.290557980e+00 -3.290557980e+00 2.86 -3.252973964e+00 -3.252973964e+00 2.88 -3.214282278e+00 -3.214282278e+00 2.90 -3.174593907e+00 -3.174593907e+00 2.92 -3.134011076e+00 -3.134011076e+00 2.94 -3.092627747e+00 -3.092627747e+00 2.96 -3.050530085e+00 -3.050530085e+00 2.98 -3.007796890e+00 -3.007796890e+00 3.00 -2.964500015e+00 -2.964500015e+00 3.02 -2.920704754e+00 -2.920704754e+00 3.04 -2.876470222e+00 -2.876470222e+00 3.06 -2.831849725e+00 -2.831849725e+00 3.08 -2.786891129e+00 -2.786891129e+00 3.10 -2.741637227e+00 -2.741637227e+00 3.12 -2.696126125e+00 -2.696126125e+00 3.14 -2.650391639e+00 -2.650391639e+00 3.16 -2.604463731e+00 -2.604463731e+00 3.18 -2.558368967e+00 -2.558368967e+00 3.20 -2.512131031e+00 -2.512131031e+00 3.22 -2.465771286e+00 -2.465771286e+00 3.24 -2.419309394e+00 -2.419309394e+00 3.26 -2.372763997e+00 -2.372763997e+00 3.28 -2.326153468e+00 -2.326153468e+00 3.30 -2.279496718e+00 -2.279496718e+00 3.32 -2.232814051e+00 -2.232814051e+00 3.34 -2.186128056e+00 -2.186128056e+00 3.36 -2.139464507e+00 -2.139464507e+00 3.38 -2.092853235e+00 -2.092853235e+00 3.40 -2.046328929e+00 -2.046328929e+00 3.42 -1.999931819e+00 -1.999931819e+00 3.44 -1.953708171e+00 -1.953708171e+00 3.46 -1.907710555e+00 -1.907710555e+00 3.48 -1.861997804e+00 -1.861997804e+00 3.50 -1.816634642e+00 -1.816634642e+00 3.52 -1.771690932e+00 -1.771690932e+00 3.54 -1.727240552e+00 -1.727240552e+00 3.56 -1.683359901e+00 -1.683359901e+00 3.58 -1.640126111e+00 -1.640126111e+00 3.60 -1.597615027e+00 -1.597615027e+00 3.62 -1.555899068e+00 -1.555899068e+00 3.64 -1.515045107e+00 -1.515045107e+00 3.66 -1.475112483e+00 -1.475112483e+00 3.68 -1.436151285e+00 -1.436151285e+00 3.70 -1.398201021e+00 -1.398201021e+00 3.72 -1.361289727e+00 -1.361289727e+00 3.74 -1.325433594e+00 -1.325433594e+00 3.76 -1.290637094e+00 -1.290637094e+00 3.78 -1.256893574e+00 -1.256893574e+00 3.80 -1.224186276e+00 -1.224186276e+00 3.82 -1.192489666e+00 -1.192489666e+00 3.84 -1.161770996e+00 -1.161770996e+00 3.86 -1.131991980e+00 -1.131991980e+00 3.88 -1.103110488e+00 -1.103110488e+00 3.90 -1.075082169e+00 -1.075082169e+00 3.92 -1.047861936e+00 -1.047861936e+00 3.94 -1.021405246e+00 -1.021405246e+00 3.96 -9.956691590e-01 -9.956691590e-01 3.98 -9.706131526e-01 -9.706131526e-01 4.00 -9.461996917e-01 -9.461996917e-01 4.02 -9.223945753e-01 -9.223945753e-01 4.04 -8.991670825e-01 -8.991670825e-01 4.06 -8.764899492e-01 -8.764899492e-01 4.08 -8.543392132e-01 -8.543392132e-01 4.10 -8.326939603e-01 -8.326939603e-01 4.12 -8.115360090e-01 -8.115360090e-01 4.14 -7.908495609e-01 -7.908495609e-01 4.16 -7.706208436e-01 -7.706208436e-01 4.18 -7.508377662e-01 -7.508377662e-01 4.20 -7.314896012e-01 -7.314896012e-01 4.22 -7.125667022e-01 -7.125667022e-01 4.24 -6.940602622e-01 -6.940602622e-01 4.26 -6.756293817e-01 -6.756293817e-01 4.28 -6.505216934e-01 -6.505216934e-01 4.30 -5.982776393e-01 -5.982776393e-01 4.32 -4.975573368e-01 -4.975573368e-01 4.34 -4.504663570e-01 -4.504663570e-01 4.36 -4.383101164e-01 -4.383101164e-01 4.38 -4.264295007e-01 -4.264295007e-01 4.40 -4.148194583e-01 -4.148194583e-01 4.42 -4.034750054e-01 -4.034750054e-01 4.44 -3.923912187e-01 -3.923912187e-01 4.46 -3.815632312e-01 -3.815632312e-01 4.48 -3.709862300e-01 -3.709862300e-01 4.50 -3.606554562e-01 -3.606554562e-01 4.52 -3.505662047e-01 -3.505662047e-01 4.54 -3.407138250e-01 -3.407138250e-01 4.56 -3.310937217e-01 -3.310937217e-01 4.58 -3.217013560e-01 -3.217013560e-01 4.60 -3.125322457e-01 -3.125322457e-01 4.62 -3.035819664e-01 -3.035819664e-01 4.64 -2.948461523e-01 -2.948461523e-01 4.66 -2.863204963e-01 -2.863204963e-01 4.68 -2.780007509e-01 -2.780007509e-01 4.70 -2.698827284e-01 -2.698827284e-01 4.72 -2.619623013e-01 -2.619623013e-01 4.74 -2.542354026e-01 -2.542354026e-01 4.76 -2.466980258e-01 -2.466980258e-01 4.78 -2.393462251e-01 -2.393462251e-01 4.80 -2.321761154e-01 -2.321761154e-01 4.82 -2.251838725e-01 -2.251838725e-01 4.84 -2.183657327e-01 -2.183657327e-01 4.86 -2.117179927e-01 -2.117179927e-01 4.88 -2.052370097e-01 -2.052370097e-01 4.90 -1.989192008e-01 -1.989192008e-01 4.92 -1.921511872e-01 -1.921511872e-01 4.94 -1.774146188e-01 -1.774146188e-01 4.96 -1.374436193e-01 -1.374436193e-01 4.98 -6.171666744e-02 -6.171666744e-02 5.00 -4.604192821e-24 -4.603129178e-24 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 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00