# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Ko-W-S-Hur-J-Hwang-J-Y-Chun-Y-B--Cu-Ni-Ti # implementation = 2024--Ko-W-S--Cu-Ni-Ti--LAMMPS--ipr1 # composition = CuNiTi2 # 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 2026-08-31 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 3.320623693e+02 3.320623693e+02 1.00 3.117439890e+02 3.117439890e+02 1.02 2.925944033e+02 2.925944033e+02 1.04 2.745481387e+02 2.745481387e+02 1.06 2.575433498e+02 2.575433498e+02 1.08 2.415216185e+02 2.415216185e+02 1.10 2.264277646e+02 2.264277646e+02 1.12 2.122096661e+02 2.122096661e+02 1.14 1.988180907e+02 1.988180907e+02 1.16 1.862065353e+02 1.862065353e+02 1.18 1.743310758e+02 1.743310758e+02 1.20 1.631502238e+02 1.631502238e+02 1.22 1.526247927e+02 1.526247927e+02 1.24 1.427177701e+02 1.427177701e+02 1.26 1.333941979e+02 1.333941979e+02 1.28 1.246210587e+02 1.246210587e+02 1.30 1.163671689e+02 1.163671689e+02 1.32 1.086030772e+02 1.086030772e+02 1.34 1.013009692e+02 1.013009692e+02 1.36 9.443457727e+01 9.443457727e+01 1.38 8.797909476e+01 8.797909476e+01 1.40 8.191109575e+01 8.191109575e+01 1.42 7.620845888e+01 7.620845888e+01 1.44 7.085029529e+01 7.085029529e+01 1.46 6.581688079e+01 6.581688079e+01 1.48 6.108959160e+01 6.108959160e+01 1.50 5.665084361e+01 5.665084361e+01 1.52 5.248403517e+01 5.248403517e+01 1.54 4.857349286e+01 4.857349286e+01 1.56 4.490442027e+01 4.490442027e+01 1.58 4.146284971e+01 4.146284971e+01 1.60 3.823559642e+01 3.823559642e+01 1.62 3.521021540e+01 3.521021540e+01 1.64 3.237496063e+01 3.237496063e+01 1.66 2.971874641e+01 2.971874641e+01 1.68 2.723111093e+01 2.723111093e+01 1.70 2.490218183e+01 2.490218183e+01 1.72 2.272264358e+01 2.272264358e+01 1.74 2.068370674e+01 2.068370674e+01 1.76 1.877707884e+01 1.877707884e+01 1.78 1.699493686e+01 1.699493686e+01 1.80 1.532990127e+01 1.532990127e+01 1.82 1.377501146e+01 1.377501146e+01 1.84 1.232370246e+01 1.232370246e+01 1.86 1.096978308e+01 1.096978308e+01 1.88 9.707415079e+00 9.707415079e+00 1.90 8.531093618e+00 8.531093618e+00 1.92 7.435628692e+00 7.435628692e+00 1.94 6.416127609e+00 6.416127609e+00 1.96 5.467978458e+00 5.467978458e+00 1.98 4.586834441e+00 4.586834441e+00 2.00 3.768599077e+00 3.768599077e+00 2.02 3.009412249e+00 3.009412249e+00 2.04 2.305636968e+00 2.305636968e+00 2.06 1.653846894e+00 1.653846894e+00 2.08 1.050814552e+00 1.050814552e+00 2.10 4.935001574e-01 4.935001574e-01 2.12 -2.095890138e-02 -2.095890138e-02 2.14 -4.952580242e-01 -4.952580242e-01 2.16 -9.319348164e-01 -9.319348164e-01 2.18 -1.333377963e+00 -1.333377963e+00 2.20 -1.701835638e+00 -1.701835638e+00 2.22 -2.039423440e+00 -2.039423440e+00 2.24 -2.348131877e+00 -2.348131877e+00 2.26 -2.629833463e+00 -2.629833463e+00 2.28 -2.886289398e+00 -2.886289398e+00 2.30 -3.119155887e+00 -3.119155887e+00 2.32 -3.329990111e+00 -3.329990111e+00 2.34 -3.520255863e+00 -3.520255863e+00 2.36 -3.691328865e+00 -3.691328865e+00 2.38 -3.844501801e+00 -3.844501801e+00 2.40 -3.980989056e+00 -3.980989056e+00 2.42 -4.101931198e+00 -4.101931198e+00 2.44 -4.208399209e+00 -4.208399209e+00 2.46 -4.301398468e+00 -4.301398468e+00 2.48 -4.381872526e+00 -4.381872526e+00 2.50 -4.450706659e+00 -4.450706659e+00 2.52 -4.508731211e+00 -4.508731211e+00 2.54 -4.556724769e+00 -4.556724769e+00 2.56 -4.595417139e+00 -4.595417139e+00 2.58 -4.625492155e+00 -4.625492155e+00 2.60 -4.647590335e+00 -4.647590335e+00 2.62 -4.662311377e+00 -4.662311377e+00 2.64 -4.670216510e+00 -4.670216510e+00 2.66 -4.671830710e+00 -4.671830710e+00 2.68 -4.667644787e+00 -4.667644787e+00 2.70 -4.658117351e+00 -4.658117351e+00 2.72 -4.643676651e+00 -4.643676651e+00 2.74 -4.624722321e+00 -4.624722321e+00 2.76 -4.601627001e+00 -4.601627001e+00 2.78 -4.574737881e+00 -4.574737881e+00 2.80 -4.544378132e+00 -4.544378132e+00 2.82 -4.510848262e+00 -4.510848262e+00 2.84 -4.474427381e+00 -4.474427381e+00 2.86 -4.435374390e+00 -4.435374390e+00 2.88 -4.393929104e+00 -4.393929104e+00 2.90 -4.350313286e+00 -4.350313286e+00 2.92 -4.304731647e+00 -4.304731647e+00 2.94 -4.257372756e+00 -4.257372756e+00 2.96 -4.208409926e+00 -4.208409926e+00 2.98 -4.158002030e+00 -4.158002030e+00 3.00 -4.106294291e+00 -4.106294291e+00 3.02 -4.053297360e+00 -4.053297360e+00 3.04 -3.997759655e+00 -3.997759655e+00 3.06 -3.939548798e+00 -3.939548798e+00 3.08 -3.884271458e+00 -3.884271458e+00 3.10 -3.828258381e+00 -3.828258381e+00 3.12 -3.771515662e+00 -3.771515662e+00 3.14 -3.714113721e+00 -3.714113721e+00 3.16 -3.656115325e+00 -3.656115325e+00 3.18 -3.597576462e+00 -3.597576462e+00 3.20 -3.538547283e+00 -3.538547283e+00 3.22 -3.479073111e+00 -3.479073111e+00 3.24 -3.419195533e+00 -3.419195533e+00 3.26 -3.358953572e+00 -3.358953572e+00 3.28 -3.298384930e+00 -3.298384930e+00 3.30 -3.237527296e+00 -3.237527296e+00 3.32 -3.176419689e+00 -3.176419689e+00 3.34 -3.115103815e+00 -3.115103815e+00 3.36 -3.053625387e+00 -3.053625387e+00 3.38 -2.992035356e+00 -2.992035356e+00 3.40 -2.930390993e+00 -2.930390993e+00 3.42 -2.868756751e+00 -2.868756751e+00 3.44 -2.807204838e+00 -2.807204838e+00 3.46 -2.745815421e+00 -2.745815421e+00 3.48 -2.684676427e+00 -2.684676427e+00 3.50 -2.623882869e+00 -2.623882869e+00 3.52 -2.563535708e+00 -2.563535708e+00 3.54 -2.503740249e+00 -2.503740249e+00 3.56 -2.444604122e+00 -2.444604122e+00 3.58 -2.386234935e+00 -2.386234935e+00 3.60 -2.328737703e+00 -2.328737703e+00 3.62 -2.272212202e+00 -2.272212202e+00 3.64 -2.216750384e+00 -2.216750384e+00 3.66 -2.162434015e+00 -2.162434015e+00 3.68 -2.109332665e+00 -2.109332665e+00 3.70 -2.057502178e+00 -2.057502178e+00 3.72 -2.006983686e+00 -2.006983686e+00 3.74 -1.957803213e+00 -1.957803213e+00 3.76 -1.909971883e+00 -1.909971883e+00 3.78 -1.863486664e+00 -1.863486664e+00 3.80 -1.818331600e+00 -1.818331600e+00 3.82 -1.774479419e+00 -1.774479419e+00 3.84 -1.731893407e+00 -1.731893407e+00 3.86 -1.690529438e+00 -1.690529438e+00 3.88 -1.650338031e+00 -1.650338031e+00 3.90 -1.611266346e+00 -1.611266346e+00 3.92 -1.573260024e+00 -1.573260024e+00 3.94 -1.536264811e+00 -1.536264811e+00 3.96 -1.500227915e+00 -1.500227915e+00 3.98 -1.465099081e+00 -1.465099081e+00 4.00 -1.430831375e+00 -1.430831375e+00 4.02 -1.397381693e+00 -1.397381693e+00 4.04 -1.364711013e+00 -1.364711013e+00 4.06 -1.332784439e+00 -1.332784439e+00 4.08 -1.301571064e+00 -1.301571064e+00 4.10 -1.271043703e+00 -1.271043703e+00 4.12 -1.241178538e+00 -1.241178538e+00 4.14 -1.211954706e+00 -1.211954706e+00 4.16 -1.183353874e+00 -1.183353874e+00 4.18 -1.155359819e+00 -1.155359819e+00 4.20 -1.127958034e+00 -1.127958034e+00 4.22 -1.101135384e+00 -1.101135384e+00 4.24 -1.074879800e+00 -1.074879800e+00 4.26 -1.048956922e+00 -1.048956922e+00 4.28 -1.019044678e+00 -1.019044678e+00 4.30 -9.742110585e-01 -9.742110585e-01 4.32 -9.127351122e-01 -9.127351122e-01 4.34 -8.818296418e-01 -8.818296418e-01 4.36 -8.632827418e-01 -8.632827418e-01 4.38 -8.450880630e-01 -8.450880630e-01 4.40 -8.272398691e-01 -8.272398691e-01 4.42 -8.097324727e-01 -8.097324727e-01 4.44 -7.925602388e-01 -7.925602388e-01 4.46 -7.757175875e-01 -7.757175875e-01 4.48 -7.591989963e-01 -7.591989963e-01 4.50 -7.429990025e-01 -7.429990025e-01 4.52 -7.271122050e-01 -7.271122050e-01 4.54 -7.115332663e-01 -7.115332663e-01 4.56 -6.962569133e-01 -6.962569133e-01 4.58 -6.812779390e-01 -6.812779390e-01 4.60 -6.665912030e-01 -6.665912030e-01 4.62 -6.521916329e-01 -6.521916329e-01 4.64 -6.380742242e-01 -6.380742242e-01 4.66 -6.242340413e-01 -6.242340413e-01 4.68 -6.106662177e-01 -6.106662177e-01 4.70 -5.973659560e-01 -5.973659560e-01 4.72 -5.843285281e-01 -5.843285281e-01 4.74 -5.715492751e-01 -5.715492751e-01 4.76 -5.590236072e-01 -5.590236072e-01 4.78 -5.467470035e-01 -5.467470035e-01 4.80 -5.347150117e-01 -5.347150117e-01 4.82 -5.229232477e-01 -5.229232477e-01 4.84 -5.113673949e-01 -5.113673949e-01 4.86 -5.000432042e-01 -5.000432042e-01 4.88 -4.889464931e-01 -4.889464931e-01 4.90 -4.780731453e-01 -4.780731453e-01 4.92 -4.665412702e-01 -4.665412702e-01 4.94 -4.432501144e-01 -4.432501144e-01 4.96 -3.778520210e-01 -3.778520210e-01 4.98 -2.199897688e-01 -2.199897688e-01 5.00 -1.821513997e-22 -1.820573790e-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 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