# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf2TaTi # 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 2022-05-24 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 7.145949963e+02 7.145949963e+02 1.00 6.759378609e+02 6.759378609e+02 1.02 6.392351447e+02 6.392351447e+02 1.04 6.043924728e+02 6.043924728e+02 1.06 5.713198585e+02 5.713198585e+02 1.08 5.399315061e+02 5.399315061e+02 1.10 5.101456223e+02 5.101456223e+02 1.12 4.818842347e+02 4.818842347e+02 1.14 4.550730202e+02 4.550730202e+02 1.16 4.296411391e+02 4.296411391e+02 1.18 4.055210778e+02 4.055210778e+02 1.20 3.826484975e+02 3.826484975e+02 1.22 3.609620901e+02 3.609620901e+02 1.24 3.404034404e+02 3.404034404e+02 1.26 3.209168942e+02 3.209168942e+02 1.28 3.024494323e+02 3.024494323e+02 1.30 2.849505502e+02 2.849505502e+02 1.32 2.683721430e+02 2.683721430e+02 1.34 2.526683952e+02 2.526683952e+02 1.36 2.377956759e+02 2.377956759e+02 1.38 2.237124385e+02 2.237124385e+02 1.40 2.103791244e+02 2.103791244e+02 1.42 1.977580716e+02 1.977580716e+02 1.44 1.858134269e+02 1.858134269e+02 1.46 1.745110625e+02 1.745110625e+02 1.48 1.638184960e+02 1.638184960e+02 1.50 1.537048140e+02 1.537048140e+02 1.52 1.441405993e+02 1.441405993e+02 1.54 1.350978611e+02 1.350978611e+02 1.56 1.265499687e+02 1.265499687e+02 1.58 1.184715880e+02 1.184715880e+02 1.60 1.108386205e+02 1.108386205e+02 1.62 1.036281459e+02 1.036281459e+02 1.64 9.681836652e+01 9.681836652e+01 1.66 9.038855466e+01 9.038855466e+01 1.68 8.431900209e+01 8.431900209e+01 1.70 7.859097207e+01 7.859097207e+01 1.72 7.318665336e+01 7.318665336e+01 1.74 6.808911650e+01 6.808911650e+01 1.76 6.328227194e+01 6.328227194e+01 1.78 5.875083010e+01 5.875083010e+01 1.80 5.448026342e+01 5.448026342e+01 1.82 5.045676990e+01 5.045676990e+01 1.84 4.666723848e+01 4.666723848e+01 1.86 4.309921602e+01 4.309921602e+01 1.88 3.974087567e+01 3.974087567e+01 1.90 3.658098685e+01 3.658098685e+01 1.92 3.360888650e+01 3.360888650e+01 1.94 3.081445174e+01 3.081445174e+01 1.96 2.818807375e+01 2.818807375e+01 1.98 2.572063287e+01 2.572063287e+01 2.00 2.340347487e+01 2.340347487e+01 2.02 2.122838832e+01 2.122838832e+01 2.04 1.918758305e+01 1.918758305e+01 2.06 1.727366952e+01 1.727366952e+01 2.08 1.547963928e+01 1.547963928e+01 2.10 1.379884624e+01 1.379884624e+01 2.12 1.222498890e+01 1.222498890e+01 2.14 1.075209336e+01 1.075209336e+01 2.16 9.374497144e+00 9.374497144e+00 2.18 8.086833828e+00 8.086833828e+00 2.20 6.884018339e+00 6.884018339e+00 2.22 5.761232971e+00 5.761232971e+00 2.24 4.713914100e+00 4.713914100e+00 2.26 3.737739466e+00 3.737739466e+00 2.28 2.828616115e+00 2.828616115e+00 2.30 1.982668902e+00 1.982668902e+00 2.32 1.196229522e+00 1.196229522e+00 2.34 4.658261037e-01 4.658261037e-01 2.36 -2.118267191e-01 -2.118267191e-01 2.38 -8.398372673e-01 -8.398372673e-01 2.40 -1.421145787e+00 -1.421145787e+00 2.42 -1.958533016e+00 -1.958533016e+00 2.44 -2.454628340e+00 -2.454628340e+00 2.46 -2.911910511e+00 -2.911910511e+00 2.48 -3.332686441e+00 -3.332686441e+00 2.50 -3.719128359e+00 -3.719128359e+00 2.52 -4.073293699e+00 -4.073293699e+00 2.54 -4.397130705e+00 -4.397130705e+00 2.56 -4.692483749e+00 -4.692483749e+00 2.58 -4.961098417e+00 -4.961098417e+00 2.60 -5.204626373e+00 -5.204626373e+00 2.62 -5.424629982e+00 -5.424629982e+00 2.64 -5.622586736e+00 -5.622586736e+00 2.66 -5.799893478e+00 -5.799893478e+00 2.68 -5.957870412e+00 -5.957870412e+00 2.70 -6.097764953e+00 -6.097764953e+00 2.72 -6.220755381e+00 -6.220755381e+00 2.74 -6.327954325e+00 -6.327954325e+00 2.76 -6.420412087e+00 -6.420412087e+00 2.78 -6.499119627e+00 -6.499119627e+00 2.80 -6.565011655e+00 -6.565011655e+00 2.82 -6.618969668e+00 -6.618969668e+00 2.84 -6.661824689e+00 -6.661824689e+00 2.86 -6.694359880e+00 -6.694359880e+00 2.88 -6.717313025e+00 -6.717313025e+00 2.90 -6.731378891e+00 -6.731378891e+00 2.92 -6.737211482e+00 -6.737211482e+00 2.94 -6.735434259e+00 -6.735434259e+00 2.96 -6.726660241e+00 -6.726660241e+00 2.98 -6.711462928e+00 -6.711462928e+00 3.00 -6.690333194e+00 -6.690333194e+00 3.02 -6.663713047e+00 -6.663713047e+00 3.04 -6.632019706e+00 -6.632019706e+00 3.06 -6.595646912e+00 -6.595646912e+00 3.08 -6.554966092e+00 -6.554966092e+00 3.10 -6.510327471e+00 -6.510327471e+00 3.12 -6.462061126e+00 -6.462061126e+00 3.14 -6.410477998e+00 -6.410477998e+00 3.16 -6.355870858e+00 -6.355870858e+00 3.18 -6.298515224e+00 -6.298515224e+00 3.20 -6.238670242e+00 -6.238670242e+00 3.22 -6.176579521e+00 -6.176579521e+00 3.24 -6.112471931e+00 -6.112471931e+00 3.26 -6.046562368e+00 -6.046562368e+00 3.28 -5.979052475e+00 -5.979052475e+00 3.30 -5.910131335e+00 -5.910131335e+00 3.32 -5.839976133e+00 -5.839976133e+00 3.34 -5.768752780e+00 -5.768752780e+00 3.36 -5.696616512e+00 -5.696616512e+00 3.38 -5.623712461e+00 -5.623712461e+00 3.40 -5.550176194e+00 -5.550176194e+00 3.42 -5.476134233e+00 -5.476134233e+00 3.44 -5.401704543e+00 -5.401704543e+00 3.46 -5.326997002e+00 -5.326997002e+00 3.48 -5.252113843e+00 -5.252113843e+00 3.50 -5.177150078e+00 -5.177150078e+00 3.52 -5.102193899e+00 -5.102193899e+00 3.54 -5.027327064e+00 -5.027327064e+00 3.56 -4.952625253e+00 -4.952625253e+00 3.58 -4.878158420e+00 -4.878158420e+00 3.60 -4.803991118e+00 -4.803991118e+00 3.62 -4.730182810e+00 -4.730182810e+00 3.64 -4.656788166e+00 -4.656788166e+00 3.66 -4.583857341e+00 -4.583857341e+00 3.68 -4.511436245e+00 -4.511436245e+00 3.70 -4.439566792e+00 -4.439566792e+00 3.72 -4.368287143e+00 -4.368287143e+00 3.74 -4.297631930e+00 -4.297631930e+00 3.76 -4.227632474e+00 -4.227632474e+00 3.78 -4.158316989e+00 -4.158316989e+00 3.80 -4.089710771e+00 -4.089710771e+00 3.82 -4.021836391e+00 -4.021836391e+00 3.84 -3.954713855e+00 -3.954713855e+00 3.86 -3.888360783e+00 -3.888360783e+00 3.88 -3.822792551e+00 -3.822792551e+00 3.90 -3.758022447e+00 -3.758022447e+00 3.92 -3.694061806e+00 -3.694061806e+00 3.94 -3.630920144e+00 -3.630920144e+00 3.96 -3.568605279e+00 -3.568605279e+00 3.98 -3.507123452e+00 -3.507123452e+00 4.00 -3.446479433e+00 -3.446479433e+00 4.02 -3.386676631e+00 -3.386676631e+00 4.04 -3.327717191e+00 -3.327717191e+00 4.06 -3.269602085e+00 -3.269602085e+00 4.08 -3.212331203e+00 -3.212331203e+00 4.10 -3.155903433e+00 -3.155903433e+00 4.12 -3.100316741e+00 -3.100316741e+00 4.14 -3.045568245e+00 -3.045568245e+00 4.16 -2.991654282e+00 -2.991654282e+00 4.18 -2.938570476e+00 -2.938570476e+00 4.20 -2.886311796e+00 -2.886311796e+00 4.22 -2.834872616e+00 -2.834872616e+00 4.24 -2.784246771e+00 -2.784246771e+00 4.26 -2.734796899e+00 -2.734796899e+00 4.28 -2.694119030e+00 -2.694119030e+00 4.30 -2.676541755e+00 -2.676541755e+00 4.32 -2.647025916e+00 -2.647025916e+00 4.34 -2.597175604e+00 -2.597175604e+00 4.36 -2.556962923e+00 -2.556962923e+00 4.38 -2.517267624e+00 -2.517267624e+00 4.40 -2.478085894e+00 -2.478085894e+00 4.42 -2.439413768e+00 -2.439413768e+00 4.44 -2.401247143e+00 -2.401247143e+00 4.46 -2.363581791e+00 -2.363581791e+00 4.48 -2.326413378e+00 -2.326413378e+00 4.50 -2.289737476e+00 -2.289737476e+00 4.52 -2.253549569e+00 -2.253549569e+00 4.54 -2.217845074e+00 -2.217845074e+00 4.56 -2.182619343e+00 -2.182619343e+00 4.58 -2.147867677e+00 -2.147867677e+00 4.60 -2.113585336e+00 -2.113585336e+00 4.62 -2.079767542e+00 -2.079767542e+00 4.64 -2.046409492e+00 -2.046409492e+00 4.66 -2.013506363e+00 -2.013506363e+00 4.68 -1.981053317e+00 -1.981053317e+00 4.70 -1.949045509e+00 -1.949045509e+00 4.72 -1.917478091e+00 -1.917478091e+00 4.74 -1.886346221e+00 -1.886346221e+00 4.76 -1.855645060e+00 -1.855645060e+00 4.78 -1.825369784e+00 -1.825369784e+00 4.80 -1.795515583e+00 -1.795515583e+00 4.82 -1.766077668e+00 -1.766077668e+00 4.84 -1.737051269e+00 -1.737051269e+00 4.86 -1.708431646e+00 -1.708431646e+00 4.88 -1.680214084e+00 -1.680214084e+00 4.90 -1.652393899e+00 -1.652393899e+00 4.92 -1.621825868e+00 -1.621825868e+00 4.94 -1.548354838e+00 -1.548354838e+00 4.96 -1.321475835e+00 -1.321475835e+00 4.98 -7.638510354e-01 -7.638510354e-01 5.00 -7.121986953e-22 -7.120779393e-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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