# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Al # implementation = 2025--Sharifi-H--Ni-Ti-Al--LAMMPS--ipr1 # composition = AlNi2Ti # 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 4.949086145e+02 4.949086145e+02 1.00 4.673893566e+02 4.673893566e+02 1.02 4.404198047e+02 4.404198047e+02 1.04 4.140715829e+02 4.140715829e+02 1.06 3.884264606e+02 3.884264606e+02 1.08 3.635666597e+02 3.635666597e+02 1.10 3.395683477e+02 3.395683477e+02 1.12 3.164975510e+02 3.164975510e+02 1.14 2.944078689e+02 2.944078689e+02 1.16 2.733395071e+02 2.733395071e+02 1.18 2.533192477e+02 2.533192477e+02 1.20 2.343610608e+02 2.343610608e+02 1.22 2.164671362e+02 2.164671362e+02 1.24 1.996291589e+02 1.996291589e+02 1.26 1.838297068e+02 1.838297068e+02 1.28 1.690436782e+02 1.690436782e+02 1.30 1.552396816e+02 1.552396816e+02 1.32 1.423813482e+02 1.423813482e+02 1.34 1.304285373e+02 1.304285373e+02 1.36 1.193384198e+02 1.193384198e+02 1.38 1.090664335e+02 1.090664335e+02 1.40 9.956711058e+01 9.956711058e+01 1.42 9.079477978e+01 9.079477978e+01 1.44 8.270415397e+01 8.270415397e+01 1.46 7.525080853e+01 7.525080853e+01 1.48 6.839156471e+01 6.839156471e+01 1.50 6.208478834e+01 6.208478834e+01 1.52 5.629061219e+01 5.629061219e+01 1.54 5.097109320e+01 5.097109320e+01 1.56 4.609031392e+01 4.609031392e+01 1.58 4.161443812e+01 4.161443812e+01 1.60 3.751172754e+01 3.751172754e+01 1.62 3.375252718e+01 3.375252718e+01 1.64 3.030922559e+01 3.030922559e+01 1.66 2.715619523e+01 2.715619523e+01 1.68 2.426971818e+01 2.426971818e+01 1.70 2.162790090e+01 2.162790090e+01 1.72 1.921058137e+01 1.921058137e+01 1.74 1.699923154e+01 1.699923154e+01 1.76 1.497683408e+01 1.497683408e+01 1.78 1.312771335e+01 1.312771335e+01 1.80 1.143742509e+01 1.143742509e+01 1.82 9.892696563e+00 9.892696563e+00 1.84 8.481357348e+00 8.481357348e+00 1.86 7.192266513e+00 7.192266513e+00 1.88 6.015241061e+00 6.015241061e+00 1.90 4.940983435e+00 4.940983435e+00 1.92 3.961004732e+00 3.961004732e+00 1.94 3.067552291e+00 3.067552291e+00 1.96 2.253526882e+00 2.253526882e+00 1.98 1.512410213e+00 1.512410213e+00 2.00 8.382158789e-01 8.382158789e-01 2.02 2.254458770e-01 2.254458770e-01 2.04 -3.309482799e-01 -3.309482799e-01 2.06 -8.355944782e-01 -8.355944782e-01 2.08 -1.292738691e+00 -1.292738691e+00 2.10 -1.706271332e+00 -1.706271332e+00 2.12 -2.079763547e+00 -2.079763547e+00 2.14 -2.416498907e+00 -2.416498907e+00 2.16 -2.719496536e+00 -2.719496536e+00 2.18 -2.991526490e+00 -2.991526490e+00 2.20 -3.235123324e+00 -3.235123324e+00 2.22 -3.452618037e+00 -3.452618037e+00 2.24 -3.646156175e+00 -3.646156175e+00 2.26 -3.817712494e+00 -3.817712494e+00 2.28 -3.969104434e+00 -3.969104434e+00 2.30 -4.102004535e+00 -4.102004535e+00 2.32 -4.217951901e+00 -4.217951901e+00 2.34 -4.318362728e+00 -4.318362728e+00 2.36 -4.404540026e+00 -4.404540026e+00 2.38 -4.477682580e+00 -4.477682580e+00 2.40 -4.538893182e+00 -4.538893182e+00 2.42 -4.589185403e+00 -4.589185403e+00 2.44 -4.629429269e+00 -4.629429269e+00 2.46 -4.660329914e+00 -4.660329914e+00 2.48 -4.682544616e+00 -4.682544616e+00 2.50 -4.696724248e+00 -4.696724248e+00 2.52 -4.703496783e+00 -4.703496783e+00 2.54 -4.703448331e+00 -4.703448331e+00 2.56 -4.697125618e+00 -4.697125618e+00 2.58 -4.685038597e+00 -4.685038597e+00 2.60 -4.667662878e+00 -4.667662878e+00 2.62 -4.645441992e+00 -4.645441992e+00 2.64 -4.618789506e+00 -4.618789506e+00 2.66 -4.588090996e+00 -4.588090996e+00 2.68 -4.553705892e+00 -4.553705892e+00 2.70 -4.515969197e+00 -4.515969197e+00 2.72 -4.475193099e+00 -4.475193099e+00 2.74 -4.431668470e+00 -4.431668470e+00 2.76 -4.385666272e+00 -4.385666272e+00 2.78 -4.337438858e+00 -4.337438858e+00 2.80 -4.287221189e+00 -4.287221189e+00 2.82 -4.235231965e+00 -4.235231965e+00 2.84 -4.181674677e+00 -4.181674677e+00 2.86 -4.126738580e+00 -4.126738580e+00 2.88 -4.070599606e+00 -4.070599606e+00 2.90 -4.013421212e+00 -4.013421212e+00 2.92 -3.955355173e+00 -3.955355173e+00 2.94 -3.896542333e+00 -3.896542333e+00 2.96 -3.837113295e+00 -3.837113295e+00 2.98 -3.777189087e+00 -3.777189087e+00 3.00 -3.716881772e+00 -3.716881772e+00 3.02 -3.656295030e+00 -3.656295030e+00 3.04 -3.595524702e+00 -3.595524702e+00 3.06 -3.534659291e+00 -3.534659291e+00 3.08 -3.473780445e+00 -3.473780445e+00 3.10 -3.412963392e+00 -3.412963392e+00 3.12 -3.352277363e+00 -3.352277363e+00 3.14 -3.291785972e+00 -3.291785972e+00 3.16 -3.231547585e+00 -3.231547585e+00 3.18 -3.171615661e+00 -3.171615661e+00 3.20 -3.112039067e+00 -3.112039067e+00 3.22 -3.052862386e+00 -3.052862386e+00 3.24 -2.994126199e+00 -2.994126199e+00 3.26 -2.935867349e+00 -2.935867349e+00 3.28 -2.878119199e+00 -2.878119199e+00 3.30 -2.820911873e+00 -2.820911873e+00 3.32 -2.764272483e+00 -2.764272483e+00 3.34 -2.708225348e+00 -2.708225348e+00 3.36 -2.652792206e+00 -2.652792206e+00 3.38 -2.597992421e+00 -2.597992421e+00 3.40 -2.543843175e+00 -2.543843175e+00 3.42 -2.490359664e+00 -2.490359664e+00 3.44 -2.437555291e+00 -2.437555291e+00 3.46 -2.385441854e+00 -2.385441854e+00 3.48 -2.334029731e+00 -2.334029731e+00 3.50 -2.283328069e+00 -2.283328069e+00 3.52 -2.233344972e+00 -2.233344972e+00 3.54 -2.184087686e+00 -2.184087686e+00 3.56 -2.135562779e+00 -2.135562779e+00 3.58 -2.087776325e+00 -2.087776325e+00 3.60 -2.040734069e+00 -2.040734069e+00 3.62 -1.994441585e+00 -1.994441585e+00 3.64 -1.948904411e+00 -1.948904411e+00 3.66 -1.904128157e+00 -1.904128157e+00 3.68 -1.860118575e+00 -1.860118575e+00 3.70 -1.816881580e+00 -1.816881580e+00 3.72 -1.774423224e+00 -1.774423224e+00 3.74 -1.732749594e+00 -1.732749594e+00 3.76 -1.691866653e+00 -1.691866653e+00 3.78 -1.651780005e+00 -1.651780005e+00 3.80 -1.612494606e+00 -1.612494606e+00 3.82 -1.574014420e+00 -1.574014420e+00 3.84 -1.536342050e+00 -1.536342050e+00 3.86 -1.499478366e+00 -1.499478366e+00 3.88 -1.463422160e+00 -1.463422160e+00 3.90 -1.428169870e+00 -1.428169870e+00 3.92 -1.393715385e+00 -1.393715385e+00 3.94 -1.360049974e+00 -1.360049974e+00 3.96 -1.327162338e+00 -1.327162338e+00 3.98 -1.295038796e+00 -1.295038796e+00 4.00 -1.263663586e+00 -1.263663586e+00 4.02 -1.233019272e+00 -1.233019272e+00 4.04 -1.203087200e+00 -1.203087200e+00 4.06 -1.173848005e+00 -1.173848005e+00 4.08 -1.145282090e+00 -1.145282090e+00 4.10 -1.117370074e+00 -1.117370074e+00 4.12 -1.090093172e+00 -1.090093172e+00 4.14 -1.063433478e+00 -1.063433478e+00 4.16 -1.037374161e+00 -1.037374161e+00 4.18 -1.011899557e+00 -1.011899557e+00 4.20 -9.869951825e-01 -9.869951825e-01 4.22 -9.626476686e-01 -9.626476686e-01 4.24 -9.388446507e-01 -9.388446507e-01 4.26 -9.155307006e-01 -9.155307006e-01 4.28 -8.918175763e-01 -8.918175763e-01 4.30 -8.653711641e-01 -8.653711641e-01 4.32 -8.357358581e-01 -8.357358581e-01 4.34 -8.125599714e-01 -8.125599714e-01 4.36 -7.922727701e-01 -7.922727701e-01 4.38 -7.724481328e-01 -7.724481328e-01 4.40 -7.530772707e-01 -7.530772707e-01 4.42 -7.341515164e-01 -7.341515164e-01 4.44 -7.156623099e-01 -7.156623099e-01 4.46 -6.976011924e-01 -6.976011924e-01 4.48 -6.799598044e-01 -6.799598044e-01 4.50 -6.627298854e-01 -6.627298854e-01 4.52 -6.459032755e-01 -6.459032755e-01 4.54 -6.294719171e-01 -6.294719171e-01 4.56 -6.134278562e-01 -6.134278562e-01 4.58 -5.977632441e-01 -5.977632441e-01 4.60 -5.824703389e-01 -5.824703389e-01 4.62 -5.675415063e-01 -5.675415063e-01 4.64 -5.529692211e-01 -5.529692211e-01 4.66 -5.387460674e-01 -5.387460674e-01 4.68 -5.248647395e-01 -5.248647395e-01 4.70 -5.113180427e-01 -5.113180427e-01 4.72 -4.980988929e-01 -4.980988929e-01 4.74 -4.852003174e-01 -4.852003174e-01 4.76 -4.726154547e-01 -4.726154547e-01 4.78 -4.603375543e-01 -4.603375543e-01 4.80 -4.483599770e-01 -4.483599770e-01 4.82 -4.366761940e-01 -4.366761940e-01 4.84 -4.252797870e-01 -4.252797870e-01 4.86 -4.141644475e-01 -4.141644475e-01 4.88 -4.033239765e-01 -4.033239765e-01 4.90 -3.927522835e-01 -3.927522835e-01 4.92 -3.821210326e-01 -3.821210326e-01 4.94 -3.672225012e-01 -3.672225012e-01 4.96 -3.320126201e-01 -3.320126201e-01 4.98 -2.214699471e-01 -2.214699471e-01 5.00 -4.463535173e-22 -4.465566710e-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 0.000000000e+00 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