# 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 = Al2NiTi # 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 3.654849446e+02 3.654849446e+02 1.00 3.410433158e+02 3.410433158e+02 1.02 3.179717558e+02 3.179717558e+02 1.04 2.962487021e+02 2.962487021e+02 1.06 2.758379604e+02 2.758379604e+02 1.08 2.566932048e+02 2.566932048e+02 1.10 2.387614178e+02 2.387614178e+02 1.12 2.219855022e+02 2.219855022e+02 1.14 2.063062519e+02 2.063062519e+02 1.16 1.916638238e+02 1.916638238e+02 1.18 1.779988227e+02 1.779988227e+02 1.20 1.652530876e+02 1.652530876e+02 1.22 1.533702457e+02 1.533702457e+02 1.24 1.422960905e+02 1.422960905e+02 1.26 1.319788230e+02 1.319788230e+02 1.28 1.223691899e+02 1.223691899e+02 1.30 1.134205464e+02 1.134205464e+02 1.32 1.050888613e+02 1.050888613e+02 1.34 9.733267856e+01 9.733267856e+01 1.36 9.011305143e+01 9.011305143e+01 1.38 8.339345361e+01 8.339345361e+01 1.40 7.713967840e+01 7.713967840e+01 1.42 7.131972928e+01 7.131972928e+01 1.44 6.590370629e+01 6.590370629e+01 1.46 6.086368971e+01 6.086368971e+01 1.48 5.617362673e+01 5.617362673e+01 1.50 5.180922313e+01 5.180922313e+01 1.52 4.774783674e+01 4.774783674e+01 1.54 4.396837462e+01 4.396837462e+01 1.56 4.045119447e+01 4.045119447e+01 1.58 3.717801266e+01 3.717801266e+01 1.60 3.413181693e+01 3.413181693e+01 1.62 3.129678379e+01 3.129678379e+01 1.64 2.865820034e+01 2.865820034e+01 1.66 2.620238648e+01 2.620238648e+01 1.68 2.391662074e+01 2.391662074e+01 1.70 2.178907359e+01 2.178907359e+01 1.72 1.980874671e+01 1.980874671e+01 1.74 1.796541743e+01 1.796541743e+01 1.76 1.624958747e+01 1.624958747e+01 1.78 1.465243770e+01 1.465243770e+01 1.80 1.316577801e+01 1.316577801e+01 1.82 1.178201347e+01 1.178201347e+01 1.84 1.049410616e+01 1.049410616e+01 1.86 9.295534757e+00 9.295534757e+00 1.88 8.180260744e+00 8.180260744e+00 1.90 7.142696796e+00 7.142696796e+00 1.92 6.177676962e+00 6.177676962e+00 1.94 5.280426392e+00 5.280426392e+00 1.96 4.446513526e+00 4.446513526e+00 1.98 3.671803963e+00 3.671803963e+00 2.00 2.952438324e+00 2.952438324e+00 2.02 2.284815108e+00 2.284815108e+00 2.04 1.665575245e+00 1.665575245e+00 2.06 1.091599586e+00 1.091599586e+00 2.08 5.599839585e-01 5.599839585e-01 2.10 6.803594790e-02 6.803594790e-02 2.12 -3.867148415e-01 -3.867148415e-01 2.14 -8.065478620e-01 -8.065478620e-01 2.16 -1.193609826e+00 -1.193609826e+00 2.18 -1.549924352e+00 -1.549924352e+00 2.20 -1.877398769e+00 -1.877398769e+00 2.22 -2.177830565e+00 -2.177830565e+00 2.24 -2.452913470e+00 -2.452913470e+00 2.26 -2.704243233e+00 -2.704243233e+00 2.28 -2.933323084e+00 -2.933323084e+00 2.30 -3.141568894e+00 -3.141568894e+00 2.32 -3.330314075e+00 -3.330314075e+00 2.34 -3.500814203e+00 -3.500814203e+00 2.36 -3.654251389e+00 -3.654251389e+00 2.38 -3.791738431e+00 -3.791738431e+00 2.40 -3.914322713e+00 -3.914322713e+00 2.42 -4.022989909e+00 -4.022989909e+00 2.44 -4.118667468e+00 -4.118667468e+00 2.46 -4.202227908e+00 -4.202227908e+00 2.48 -4.274494944e+00 -4.274494944e+00 2.50 -4.336287933e+00 -4.336287933e+00 2.52 -4.388442223e+00 -4.388442223e+00 2.54 -4.431742949e+00 -4.431742949e+00 2.56 -4.466914544e+00 -4.466914544e+00 2.58 -4.494625354e+00 -4.494625354e+00 2.60 -4.515491897e+00 -4.515491897e+00 2.62 -4.530082804e+00 -4.530082804e+00 2.64 -4.538922482e+00 -4.538922482e+00 2.66 -4.542494493e+00 -4.542494493e+00 2.68 -4.541244686e+00 -4.541244686e+00 2.70 -4.535578372e+00 -4.535578372e+00 2.72 -4.525854037e+00 -4.525854037e+00 2.74 -4.512400914e+00 -4.512400914e+00 2.76 -4.495523986e+00 -4.495523986e+00 2.78 -4.475505818e+00 -4.475505818e+00 2.80 -4.452608257e+00 -4.452608257e+00 2.82 -4.427073986e+00 -4.427073986e+00 2.84 -4.399127957e+00 -4.399127957e+00 2.86 -4.368978706e+00 -4.368978706e+00 2.88 -4.336819572e+00 -4.336819572e+00 2.90 -4.302829813e+00 -4.302829813e+00 2.92 -4.267175658e+00 -4.267175658e+00 2.94 -4.230011275e+00 -4.230011275e+00 2.96 -4.191479683e+00 -4.191479683e+00 2.98 -4.151713610e+00 -4.151713610e+00 3.00 -4.110836289e+00 -4.110836289e+00 3.02 -4.068962220e+00 -4.068962220e+00 3.04 -4.026197866e+00 -4.026197866e+00 3.06 -3.982642325e+00 -3.982642325e+00 3.08 -3.938387942e+00 -3.938387942e+00 3.10 -3.893520888e+00 -3.893520888e+00 3.12 -3.848121698e+00 -3.848121698e+00 3.14 -3.802265763e+00 -3.802265763e+00 3.16 -3.756023780e+00 -3.756023780e+00 3.18 -3.709462151e+00 -3.709462151e+00 3.20 -3.662643334e+00 -3.662643334e+00 3.22 -3.615626122e+00 -3.615626122e+00 3.24 -3.568465872e+00 -3.568465872e+00 3.26 -3.521214651e+00 -3.521214651e+00 3.28 -3.473921331e+00 -3.473921331e+00 3.30 -3.426631611e+00 -3.426631611e+00 3.32 -3.379388010e+00 -3.379388010e+00 3.34 -3.332229830e+00 -3.332229830e+00 3.36 -3.285193132e+00 -3.285193132e+00 3.38 -3.238310752e+00 -3.238310752e+00 3.40 -3.191612387e+00 -3.191612387e+00 3.42 -3.145124768e+00 -3.145124768e+00 3.44 -3.098871955e+00 -3.098871955e+00 3.46 -3.052875721e+00 -3.052875721e+00 3.48 -3.007156046e+00 -3.007156046e+00 3.50 -2.961731671e+00 -2.961731671e+00 3.52 -2.916620686e+00 -2.916620686e+00 3.54 -2.871841127e+00 -2.871841127e+00 3.56 -2.827411527e+00 -2.827411527e+00 3.58 -2.783351404e+00 -2.783351404e+00 3.60 -2.739681654e+00 -2.739681654e+00 3.62 -2.696424843e+00 -2.696424843e+00 3.64 -2.653605370e+00 -2.653605370e+00 3.66 -2.611249512e+00 -2.611249512e+00 3.68 -2.569385346e+00 -2.569385346e+00 3.70 -2.528042527e+00 -2.528042527e+00 3.72 -2.487251949e+00 -2.487251949e+00 3.74 -2.447045260e+00 -2.447045260e+00 3.76 -2.407454242e+00 -2.407454242e+00 3.78 -2.368510061e+00 -2.368510061e+00 3.80 -2.330242390e+00 -2.330242390e+00 3.82 -2.292678450e+00 -2.292678450e+00 3.84 -2.255841992e+00 -2.255841992e+00 3.86 -2.219752291e+00 -2.219752291e+00 3.88 -2.184423214e+00 -2.184423214e+00 3.90 -2.149862431e+00 -2.149862431e+00 3.92 -2.116070850e+00 -2.116070850e+00 3.94 -2.083042316e+00 -2.083042316e+00 3.96 -2.050763636e+00 -2.050763636e+00 3.98 -2.019214907e+00 -2.019214907e+00 4.00 -1.988370167e+00 -1.988370167e+00 4.02 -1.958198301e+00 -1.958198301e+00 4.04 -1.928664149e+00 -1.928664149e+00 4.06 -1.899729738e+00 -1.899729738e+00 4.08 -1.871355552e+00 -1.871355552e+00 4.10 -1.843501760e+00 -1.843501760e+00 4.12 -1.816129339e+00 -1.816129339e+00 4.14 -1.789201020e+00 -1.789201020e+00 4.16 -1.762682049e+00 -1.762682049e+00 4.18 -1.736540719e+00 -1.736540719e+00 4.20 -1.710748706e+00 -1.710748706e+00 4.22 -1.685281196e+00 -1.685281196e+00 4.24 -1.660116870e+00 -1.660116870e+00 4.26 -1.635055411e+00 -1.635055411e+00 4.28 -1.605956883e+00 -1.605956883e+00 4.30 -1.552269083e+00 -1.552269083e+00 4.32 -1.416138830e+00 -1.416138830e+00 4.34 -1.339955661e+00 -1.339955661e+00 4.36 -1.315229151e+00 -1.315229151e+00 4.38 -1.290846163e+00 -1.290846163e+00 4.40 -1.266805875e+00 -1.266805875e+00 4.42 -1.243107334e+00 -1.243107334e+00 4.44 -1.219749440e+00 -1.219749440e+00 4.46 -1.196730929e+00 -1.196730929e+00 4.48 -1.174050381e+00 -1.174050381e+00 4.50 -1.151706220e+00 -1.151706220e+00 4.52 -1.129696722e+00 -1.129696722e+00 4.54 -1.108020023e+00 -1.108020023e+00 4.56 -1.086674130e+00 -1.086674130e+00 4.58 -1.065656924e+00 -1.065656924e+00 4.60 -1.044966170e+00 -1.044966170e+00 4.62 -1.024599527e+00 -1.024599527e+00 4.64 -1.004554550e+00 -1.004554550e+00 4.66 -9.848287029e-01 -9.848287029e-01 4.68 -9.654193579e-01 -9.654193579e-01 4.70 -9.463238077e-01 -9.463238077e-01 4.72 -9.275392687e-01 -9.275392687e-01 4.74 -9.090628871e-01 -9.090628871e-01 4.76 -8.908917447e-01 -8.908917447e-01 4.78 -8.730228636e-01 -8.730228636e-01 4.80 -8.554532117e-01 -8.554532117e-01 4.82 -8.381797069e-01 -8.381797069e-01 4.84 -8.211992223e-01 -8.211992223e-01 4.86 -8.045085900e-01 -8.045085900e-01 4.88 -7.881046054e-01 -7.881046054e-01 4.90 -7.719840315e-01 -7.719840315e-01 4.92 -7.554141183e-01 -7.554141183e-01 4.94 -7.287876828e-01 -7.287876828e-01 4.96 -6.572862730e-01 -6.572862730e-01 4.98 -4.329913356e-01 -4.329913356e-01 5.00 -7.634581321e-22 -7.632573101e-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 0.000000000e+00 5.74 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