# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PtTa2Zr # 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 2024-04-11 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 4.687484461e+02 4.687484461e+02 1.30 4.377935335e+02 4.377935335e+02 1.32 4.089995385e+02 4.089995385e+02 1.34 3.822129388e+02 3.822129388e+02 1.36 3.572842618e+02 3.572842618e+02 1.38 3.340645705e+02 3.340645705e+02 1.40 3.124069949e+02 3.124069949e+02 1.42 2.921730031e+02 2.921730031e+02 1.44 2.732385803e+02 2.732385803e+02 1.46 2.554975334e+02 2.554975334e+02 1.48 2.388617435e+02 2.388617435e+02 1.50 2.232589938e+02 2.232589938e+02 1.52 2.086285514e+02 2.086285514e+02 1.54 1.949157640e+02 1.949157640e+02 1.56 1.820671070e+02 1.820671070e+02 1.58 1.700276311e+02 1.700276311e+02 1.60 1.587411665e+02 1.587411665e+02 1.62 1.481524111e+02 1.481524111e+02 1.64 1.382093122e+02 1.382093122e+02 1.66 1.288647501e+02 1.288647501e+02 1.68 1.200772175e+02 1.200772175e+02 1.70 1.118104308e+02 1.118104308e+02 1.72 1.040324129e+02 1.040324129e+02 1.74 9.671409531e+01 9.671409531e+01 1.76 8.982782157e+01 8.982782157e+01 1.78 8.334630330e+01 8.334630330e+01 1.80 7.724244467e+01 7.724244467e+01 1.82 7.148986168e+01 7.148986168e+01 1.84 6.606349065e+01 6.606349065e+01 1.86 6.093994092e+01 6.093994092e+01 1.88 5.609760654e+01 5.609760654e+01 1.90 5.151691463e+01 5.151691463e+01 1.92 4.718066644e+01 4.718066644e+01 1.94 4.307446349e+01 4.307446349e+01 1.96 3.918678445e+01 3.918678445e+01 1.98 3.550871600e+01 3.550871600e+01 2.00 3.203845746e+01 3.203845746e+01 2.02 2.877274766e+01 2.877274766e+01 2.04 2.572650551e+01 2.572650551e+01 2.06 2.292575691e+01 2.292575691e+01 2.08 2.035365861e+01 2.035365861e+01 2.10 1.799238051e+01 1.799238051e+01 2.12 1.582447132e+01 1.582447132e+01 2.14 1.383332961e+01 1.383332961e+01 2.16 1.200353568e+01 1.200353568e+01 2.18 1.032102545e+01 1.032102545e+01 2.20 8.773145136e+00 8.773145136e+00 2.22 7.348596637e+00 7.348596637e+00 2.24 6.037322294e+00 6.037322294e+00 2.26 4.830350084e+00 4.830350084e+00 2.28 3.719653647e+00 3.719653647e+00 2.30 2.697970645e+00 2.697970645e+00 2.32 1.758684829e+00 1.758684829e+00 2.34 8.957185854e-01 8.957185854e-01 2.36 1.034466023e-01 1.034466023e-01 2.38 -6.233491654e-01 -6.233491654e-01 2.40 -1.289502440e+00 -1.289502440e+00 2.42 -1.899479959e+00 -1.899479959e+00 2.44 -2.457398092e+00 -2.457398092e+00 2.46 -2.967060626e+00 -2.967060626e+00 2.48 -3.432004268e+00 -3.432004268e+00 2.50 -3.855545176e+00 -3.855545176e+00 2.52 -4.240811375e+00 -4.240811375e+00 2.54 -4.590751911e+00 -4.590751911e+00 2.56 -4.908123833e+00 -4.908123833e+00 2.58 -5.195467730e+00 -5.195467730e+00 2.60 -5.455086633e+00 -5.455086633e+00 2.62 -5.689038252e+00 -5.689038252e+00 2.64 -5.899154367e+00 -5.899154367e+00 2.66 -6.087056579e+00 -6.087056579e+00 2.68 -6.254197660e+00 -6.254197660e+00 2.70 -6.401891260e+00 -6.401891260e+00 2.72 -6.531337674e+00 -6.531337674e+00 2.74 -6.643641930e+00 -6.643641930e+00 2.76 -6.739822960e+00 -6.739822960e+00 2.78 -6.820692757e+00 -6.820692757e+00 2.80 -6.887146604e+00 -6.887146604e+00 2.82 -6.940111611e+00 -6.940111611e+00 2.84 -6.980443707e+00 -6.980443707e+00 2.86 -7.008956739e+00 -7.008956739e+00 2.88 -7.027012925e+00 -7.027012925e+00 2.90 -7.036001972e+00 -7.036001972e+00 2.92 -7.036323604e+00 -7.036323604e+00 2.94 -7.028409307e+00 -7.028409307e+00 2.96 -7.012705512e+00 -7.012705512e+00 2.98 -6.989475865e+00 -6.989475865e+00 3.00 -6.958935877e+00 -6.958935877e+00 3.02 -6.921351089e+00 -6.921351089e+00 3.04 -6.877006896e+00 -6.877006896e+00 3.06 -6.826134005e+00 -6.826134005e+00 3.08 -6.768893741e+00 -6.768893741e+00 3.10 -6.705445338e+00 -6.705445338e+00 3.12 -6.635940871e+00 -6.635940871e+00 3.14 -6.560537927e+00 -6.560537927e+00 3.16 -6.479392593e+00 -6.479392593e+00 3.18 -6.392681058e+00 -6.392681058e+00 3.20 -6.300608929e+00 -6.300608929e+00 3.22 -6.203423550e+00 -6.203423550e+00 3.24 -6.101425203e+00 -6.101425203e+00 3.26 -5.994975536e+00 -5.994975536e+00 3.28 -5.884501040e+00 -5.884501040e+00 3.30 -5.770489360e+00 -5.770489360e+00 3.32 -5.653477017e+00 -5.653477017e+00 3.34 -5.534028876e+00 -5.534028876e+00 3.36 -5.412711752e+00 -5.412711752e+00 3.38 -5.290066145e+00 -5.290066145e+00 3.40 -5.166579836e+00 -5.166579836e+00 3.42 -5.042671017e+00 -5.042671017e+00 3.44 -4.918672102e+00 -4.918672102e+00 3.46 -4.794829117e+00 -4.794829117e+00 3.48 -4.671303972e+00 -4.671303972e+00 3.50 -4.548182659e+00 -4.548182659e+00 3.52 -4.425486767e+00 -4.425486767e+00 3.54 -4.303186810e+00 -4.303186810e+00 3.56 -4.181216316e+00 -4.181216316e+00 3.58 -4.059486000e+00 -4.059486000e+00 3.60 -3.937897643e+00 -3.937897643e+00 3.62 -3.816357526e+00 -3.816357526e+00 3.64 -3.694789290e+00 -3.694789290e+00 3.66 -3.573146120e+00 -3.573146120e+00 3.68 -3.451421987e+00 -3.451421987e+00 3.70 -3.329689575e+00 -3.329689575e+00 3.72 -3.208239979e+00 -3.208239979e+00 3.74 -3.087467572e+00 -3.087467572e+00 3.76 -2.967803535e+00 -2.967803535e+00 3.78 -2.849707901e+00 -2.849707901e+00 3.80 -2.733657351e+00 -2.733657351e+00 3.82 -2.620129500e+00 -2.620129500e+00 3.84 -2.509584895e+00 -2.509584895e+00 3.86 -2.402448259e+00 -2.402448259e+00 3.88 -2.299090689e+00 -2.299090689e+00 3.90 -2.199814486e+00 -2.199814486e+00 3.92 -2.104840848e+00 -2.104840848e+00 3.94 -2.014309192e+00 -2.014309192e+00 3.96 -1.928268488e+00 -1.928268488e+00 3.98 -1.846688337e+00 -1.846688337e+00 4.00 -1.769467086e+00 -1.769467086e+00 4.02 -1.696444880e+00 -1.696444880e+00 4.04 -1.627418579e+00 -1.627418579e+00 4.06 -1.562157040e+00 -1.562157040e+00 4.08 -1.500415543e+00 -1.500415543e+00 4.10 -1.441943169e+00 -1.441943169e+00 4.12 -1.386514870e+00 -1.386514870e+00 4.14 -1.333904307e+00 -1.333904307e+00 4.16 -1.283912742e+00 -1.283912742e+00 4.18 -1.236364412e+00 -1.236364412e+00 4.20 -1.191105974e+00 -1.191105974e+00 4.22 -1.148004049e+00 -1.148004049e+00 4.24 -1.106941469e+00 -1.106941469e+00 4.26 -1.067812886e+00 -1.067812886e+00 4.28 -1.030520397e+00 -1.030520397e+00 4.30 -9.949697255e-01 -9.949697255e-01 4.32 -9.610673348e-01 -9.610673348e-01 4.34 -9.287186210e-01 -9.287186210e-01 4.36 -8.978271727e-01 -8.978271727e-01 4.38 -8.682949124e-01 -8.682949124e-01 4.40 -8.400228660e-01 -8.400228660e-01 4.42 -8.129122875e-01 -8.129122875e-01 4.44 -7.868658989e-01 -7.868658989e-01 4.46 -7.617890694e-01 -7.617890694e-01 4.48 -7.375908266e-01 -7.375908266e-01 4.50 -7.141846591e-01 -7.141846591e-01 4.52 -6.914891165e-01 -6.914891165e-01 4.54 -6.694282508e-01 -6.694282508e-01 4.56 -6.479319561e-01 -6.479319561e-01 4.58 -6.269361757e-01 -6.269361757e-01 4.60 -6.063831967e-01 -6.063831967e-01 4.62 -5.862225571e-01 -5.862225571e-01 4.64 -5.664109624e-01 -5.664109624e-01 4.66 -5.469128324e-01 -5.469128324e-01 4.68 -5.277009232e-01 -5.277009232e-01 4.70 -5.087569328e-01 -5.087569328e-01 4.72 -4.900720168e-01 -4.900720168e-01 4.74 -4.716471258e-01 -4.716471258e-01 4.76 -4.534930554e-01 -4.534930554e-01 4.78 -4.356301086e-01 -4.356301086e-01 4.80 -4.180841084e-01 -4.180841084e-01 4.82 -4.008983299e-01 -4.008983299e-01 4.84 -3.841108871e-01 -3.841108871e-01 4.86 -3.677670314e-01 -3.677670314e-01 4.88 -3.519127922e-01 -3.519127922e-01 4.90 -3.365923637e-01 -3.365923637e-01 4.92 -3.218456215e-01 -3.218456215e-01 4.94 -3.077059750e-01 -3.077059750e-01 4.96 -2.941987283e-01 -2.941987283e-01 4.98 -2.813400545e-01 -2.813400545e-01 5.00 -2.691366196e-01 -2.691366196e-01 5.02 -2.575858145e-01 -2.575858145e-01 5.04 -2.466765001e-01 -2.466765001e-01 5.06 -2.363901320e-01 -2.363901320e-01 5.08 -2.267021184e-01 -2.267021184e-01 5.10 -2.175832716e-01 -2.175832716e-01 5.12 -2.090012359e-01 -2.090012359e-01 5.14 -2.009218031e-01 -2.009218031e-01 5.16 -1.933100597e-01 -1.933100597e-01 5.18 -1.861313356e-01 -1.861313356e-01 5.20 -1.793519504e-01 -1.793519504e-01 5.22 -1.729397673e-01 -1.729397673e-01 5.24 -1.668645759e-01 -1.668645759e-01 5.26 -1.610983306e-01 -1.610983306e-01 5.28 -1.556152719e-01 -1.556152719e-01 5.30 -1.503919571e-01 -1.503919571e-01 5.32 -1.454072213e-01 -1.454072213e-01 5.34 -1.406420892e-01 -1.406420892e-01 5.36 -1.360796516e-01 -1.360796516e-01 5.38 -1.317049164e-01 -1.317049164e-01 5.40 -1.275046441e-01 -1.275046441e-01 5.42 -1.234671716e-01 -1.234671716e-01 5.44 -1.195822303e-01 -1.195822303e-01 5.46 -1.158407595e-01 -1.158407595e-01 5.48 -1.122347287e-01 -1.122347287e-01 5.50 -1.087569613e-01 -1.087569613e-01 5.52 -1.054009674e-01 -1.054009674e-01 5.54 -1.021607940e-01 -1.021607940e-01 5.56 -9.903089439e-02 -9.903089439e-02 5.58 -9.600601980e-02 -9.600601980e-02 5.60 -9.308146666e-02 -9.308146666e-02 5.62 -9.025251588e-02 -9.025251588e-02 5.64 -8.751405982e-02 -8.751405982e-02 5.66 -8.486118143e-02 -8.486118143e-02 5.68 -8.228911875e-02 -8.228911875e-02 5.70 -7.979323696e-02 -7.979323696e-02 5.72 -7.736900857e-02 -7.736900857e-02 5.74 -7.501199989e-02 -7.501199989e-02 5.76 -7.271786218e-02 -7.271786218e-02 5.78 -7.048232586e-02 -7.048232586e-02 5.80 -6.830119678e-02 -6.830119678e-02 5.82 -6.617035395e-02 -6.617035395e-02 5.84 -6.408574859e-02 -6.408574859e-02 5.86 -6.204340485e-02 -6.204340485e-02 5.88 -6.003942285e-02 -6.003942285e-02 5.90 -5.806998499e-02 -5.806998499e-02 5.92 -5.613136653e-02 -5.613136653e-02 5.94 -5.421995171e-02 -5.421995171e-02 5.96 -5.233225653e-02 -5.233225653e-02 5.98 -5.046495945e-02 -5.046495945e-02 6.00 -4.861493914e-02 -4.861493914e-02