# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = AlMn2Ti # 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 1.347533011e+03 1.347533011e+03 1.00 1.233493259e+03 1.233493259e+03 1.02 1.127188765e+03 1.127188765e+03 1.04 1.028364930e+03 1.028364930e+03 1.06 9.367414965e+02 9.367414965e+02 1.08 8.520156594e+02 8.520156594e+02 1.10 7.738662615e+02 7.738662615e+02 1.12 7.019582126e+02 7.019582126e+02 1.14 6.359469616e+02 6.359469616e+02 1.16 5.754828839e+02 5.754828839e+02 1.18 5.202154194e+02 5.202154194e+02 1.20 4.697968656e+02 4.697968656e+02 1.22 4.238857508e+02 4.238857508e+02 1.24 3.821497311e+02 3.821497311e+02 1.26 3.442680049e+02 3.442680049e+02 1.28 3.099332418e+02 3.099332418e+02 1.30 2.788530488e+02 2.788530488e+02 1.32 2.507502861e+02 2.507502861e+02 1.34 2.258743445e+02 2.258743445e+02 1.36 2.043955457e+02 2.043955457e+02 1.38 1.853031743e+02 1.853031743e+02 1.40 1.679765068e+02 1.679765068e+02 1.42 1.520630091e+02 1.520630091e+02 1.44 1.373684686e+02 1.373684686e+02 1.46 1.237866189e+02 1.237866189e+02 1.48 1.112555520e+02 1.112555520e+02 1.50 9.973195150e+01 9.973195150e+01 1.52 8.917689282e+01 8.917689282e+01 1.54 7.954891779e+01 7.954891779e+01 1.56 7.080148935e+01 7.080148935e+01 1.58 6.288291509e+01 6.288291509e+01 1.60 5.573751135e+01 5.573751135e+01 1.62 4.930725295e+01 4.930725295e+01 1.64 4.353346628e+01 4.353346628e+01 1.66 3.835833052e+01 3.835833052e+01 1.68 3.372608406e+01 3.372608406e+01 1.70 2.958391031e+01 2.958391031e+01 1.72 2.588252338e+01 2.588252338e+01 1.74 2.257649605e+01 2.257649605e+01 1.76 1.962438101e+01 1.962438101e+01 1.78 1.698868589e+01 1.698868589e+01 1.80 1.463571151e+01 1.463571151e+01 1.82 1.253531545e+01 1.253531545e+01 1.84 1.066064134e+01 1.066064134e+01 1.86 8.987799167e+00 8.987799167e+00 1.88 7.495549018e+00 7.495549018e+00 1.90 6.165004010e+00 6.165004010e+00 1.92 4.979317045e+00 4.979317045e+00 1.94 3.923439861e+00 3.923439861e+00 1.96 2.983923812e+00 2.983923812e+00 1.98 2.148737291e+00 2.148737291e+00 2.00 1.407088675e+00 1.407088675e+00 2.02 7.492882822e-01 7.492882822e-01 2.04 1.666372423e-01 1.666372423e-01 2.06 -3.486637890e-01 -3.486637890e-01 2.08 -8.036117321e-01 -8.036117321e-01 2.10 -1.204479466e+00 -1.204479466e+00 2.12 -1.556896141e+00 -1.556896141e+00 2.14 -1.865917866e+00 -1.865917866e+00 2.16 -2.136090893e+00 -2.136090893e+00 2.18 -2.371515247e+00 -2.371515247e+00 2.20 -2.575871824e+00 -2.575871824e+00 2.22 -2.752460522e+00 -2.752460522e+00 2.24 -2.904239536e+00 -2.904239536e+00 2.26 -3.033860568e+00 -3.033860568e+00 2.28 -3.143700135e+00 -3.143700135e+00 2.30 -3.235838999e+00 -3.235838999e+00 2.32 -3.312044004e+00 -3.312044004e+00 2.34 -3.373900469e+00 -3.373900469e+00 2.36 -3.422844285e+00 -3.422844285e+00 2.38 -3.460176382e+00 -3.460176382e+00 2.40 -3.487075750e+00 -3.487075750e+00 2.42 -3.504611145e+00 -3.504611145e+00 2.44 -3.513751625e+00 -3.513751625e+00 2.46 -3.515367637e+00 -3.515367637e+00 2.48 -3.510213148e+00 -3.510213148e+00 2.50 -3.498966555e+00 -3.498966555e+00 2.52 -3.482248484e+00 -3.482248484e+00 2.54 -3.460626862e+00 -3.460626862e+00 2.56 -3.434621532e+00 -3.434621532e+00 2.58 -3.404708387e+00 -3.404708387e+00 2.60 -3.371323109e+00 -3.371323109e+00 2.62 -3.334864536e+00 -3.334864536e+00 2.64 -3.295697688e+00 -3.295697688e+00 2.66 -3.254156487e+00 -3.254156487e+00 2.68 -3.210546218e+00 -3.210546218e+00 2.70 -3.165145740e+00 -3.165145740e+00 2.72 -3.118209499e+00 -3.118209499e+00 2.74 -3.069969368e+00 -3.069969368e+00 2.76 -3.020636359e+00 -3.020636359e+00 2.78 -2.970402221e+00 -2.970402221e+00 2.80 -2.919440965e+00 -2.919440965e+00 2.82 -2.867910320e+00 -2.867910320e+00 2.84 -2.815953141e+00 -2.815953141e+00 2.86 -2.763698746e+00 -2.763698746e+00 2.88 -2.711264181e+00 -2.711264181e+00 2.90 -2.658755398e+00 -2.658755398e+00 2.92 -2.606268317e+00 -2.606268317e+00 2.94 -2.553889773e+00 -2.553889773e+00 2.96 -2.501698340e+00 -2.501698340e+00 2.98 -2.449765034e+00 -2.449765034e+00 3.00 -2.398153905e+00 -2.398153905e+00 3.02 -2.346922127e+00 -2.346922127e+00 3.04 -2.296115852e+00 -2.296115852e+00 3.06 -2.245778604e+00 -2.245778604e+00 3.08 -2.195973510e+00 -2.195973510e+00 3.10 -2.146722463e+00 -2.146722463e+00 3.12 -2.098056325e+00 -2.098056325e+00 3.14 -2.050001979e+00 -2.050001979e+00 3.16 -2.002582368e+00 -2.002582368e+00 3.18 -1.955816822e+00 -1.955816822e+00 3.20 -1.909721387e+00 -1.909721387e+00 3.22 -1.864309145e+00 -1.864309145e+00 3.24 -1.819590547e+00 -1.819590547e+00 3.26 -1.775573721e+00 -1.775573721e+00 3.28 -1.732264794e+00 -1.732264794e+00 3.30 -1.689668187e+00 -1.689668187e+00 3.32 -1.647786912e+00 -1.647786912e+00 3.34 -1.606622833e+00 -1.606622833e+00 3.36 -1.566176918e+00 -1.566176918e+00 3.38 -1.526449441e+00 -1.526449441e+00 3.40 -1.487440157e+00 -1.487440157e+00 3.42 -1.449148430e+00 -1.449148430e+00 3.44 -1.411573320e+00 -1.411573320e+00 3.46 -1.374713630e+00 -1.374713630e+00 3.48 -1.338567920e+00 -1.338567920e+00 3.50 -1.303134503e+00 -1.303134503e+00 3.52 -1.268411426e+00 -1.268411426e+00 3.54 -1.234396462e+00 -1.234396462e+00 3.56 -1.201087112e+00 -1.201087112e+00 3.58 -1.168480629e+00 -1.168480629e+00 3.60 -1.136574068e+00 -1.136574068e+00 3.62 -1.105364368e+00 -1.105364368e+00 3.64 -1.074848439e+00 -1.074848439e+00 3.66 -1.045023268e+00 -1.045023268e+00 3.68 -1.015886004e+00 -1.015886004e+00 3.70 -9.874340319e-01 -9.874340319e-01 3.72 -9.596649950e-01 -9.596649950e-01 3.74 -9.325767656e-01 -9.325767656e-01 3.76 -9.061673500e-01 -9.061673500e-01 3.78 -8.804347221e-01 -8.804347221e-01 3.80 -8.553765897e-01 -8.553765897e-01 3.82 -8.309901037e-01 -8.309901037e-01 3.84 -8.072715300e-01 -8.072715300e-01 3.86 -7.842159094e-01 -7.842159094e-01 3.88 -7.618167378e-01 -7.618167378e-01 3.90 -7.400656964e-01 -7.400656964e-01 3.92 -7.189524649e-01 -7.189524649e-01 3.94 -6.984646384e-01 -6.984646384e-01 3.96 -6.785877640e-01 -6.785877640e-01 3.98 -6.593054983e-01 -6.593054983e-01 4.00 -6.405998766e-01 -6.405998766e-01 4.02 -6.224516731e-01 -6.224516731e-01 4.04 -6.048408227e-01 -6.048408227e-01 4.06 -5.877468705e-01 -5.877468705e-01 4.08 -5.711494146e-01 -5.711494146e-01 4.10 -5.550285097e-01 -5.550285097e-01 4.12 -5.393650072e-01 -5.393650072e-01 4.14 -5.241408119e-01 -5.241408119e-01 4.16 -5.093390504e-01 -5.093390504e-01 4.18 -4.949441484e-01 -4.949441484e-01 4.20 -4.809418285e-01 -4.809418285e-01 4.22 -4.673190419e-01 -4.673190419e-01 4.24 -4.540638525e-01 -4.540638525e-01 4.26 -4.411396803e-01 -4.411396803e-01 4.28 -4.280390897e-01 -4.280390897e-01 4.30 -4.135101523e-01 -4.135101523e-01 4.32 -3.974747592e-01 -3.974747592e-01 4.34 -3.850719823e-01 -3.850719823e-01 4.36 -3.742350619e-01 -3.742350619e-01 4.38 -3.636802936e-01 -3.636802936e-01 4.40 -3.534010228e-01 -3.534010228e-01 4.42 -3.433907567e-01 -3.433907567e-01 4.44 -3.336431461e-01 -3.336431461e-01 4.46 -3.241519759e-01 -3.241519759e-01 4.48 -3.149111585e-01 -3.149111585e-01 4.50 -3.059147304e-01 -3.059147304e-01 4.52 -2.971568495e-01 -2.971568495e-01 4.54 -2.886317930e-01 -2.886317930e-01 4.56 -2.803339562e-01 -2.803339562e-01 4.58 -2.722578501e-01 -2.722578501e-01 4.60 -2.643981002e-01 -2.643981002e-01 4.62 -2.567494446e-01 -2.567494446e-01 4.64 -2.493067325e-01 -2.493067325e-01 4.66 -2.420649223e-01 -2.420649223e-01 4.68 -2.350190800e-01 -2.350190800e-01 4.70 -2.281643771e-01 -2.281643771e-01 4.72 -2.214960895e-01 -2.214960895e-01 4.74 -2.150095954e-01 -2.150095954e-01 4.76 -2.087003733e-01 -2.087003733e-01 4.78 -2.025640008e-01 -2.025640008e-01 4.80 -1.965961524e-01 -1.965961524e-01 4.82 -1.907925984e-01 -1.907925984e-01 4.84 -1.851492023e-01 -1.851492023e-01 4.86 -1.796619198e-01 -1.796619198e-01 4.88 -1.743267971e-01 -1.743267971e-01 4.90 -1.691399687e-01 -1.691399687e-01 4.92 -1.638776123e-01 -1.638776123e-01 4.94 -1.557741935e-01 -1.557741935e-01 4.96 -1.364323908e-01 -1.364323908e-01 4.98 -8.562519972e-02 -8.562519972e-02 5.00 -9.047868359e-23 -8.784843606e-23 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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