# 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 = PbPdTa2 # 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 4.625616840e+02 4.625616840e+02 1.30 4.314786105e+02 4.314786105e+02 1.32 4.026153807e+02 4.026153807e+02 1.34 3.758009165e+02 3.758009165e+02 1.36 3.508690341e+02 3.508690341e+02 1.38 3.276620585e+02 3.276620585e+02 1.40 3.060347924e+02 3.060347924e+02 1.42 2.858566661e+02 2.858566661e+02 1.44 2.670119673e+02 2.670119673e+02 1.46 2.493990098e+02 2.493990098e+02 1.48 2.329288339e+02 2.329288339e+02 1.50 2.175235203e+02 2.175235203e+02 1.52 2.031139866e+02 2.031139866e+02 1.54 1.896373648e+02 1.896373648e+02 1.56 1.770344397e+02 1.770344397e+02 1.58 1.652479235e+02 1.652479235e+02 1.60 1.542219865e+02 1.542219865e+02 1.62 1.439028382e+02 1.439028382e+02 1.64 1.342396774e+02 1.342396774e+02 1.66 1.251854377e+02 1.251854377e+02 1.68 1.166970391e+02 1.166970391e+02 1.70 1.087351552e+02 1.087351552e+02 1.72 1.012636870e+02 1.012636870e+02 1.74 9.424917093e+01 9.424917093e+01 1.76 8.766031986e+01 8.766031986e+01 1.78 8.146776291e+01 8.146776291e+01 1.80 7.564395214e+01 7.564395214e+01 1.82 7.016317552e+01 7.016317552e+01 1.84 6.500162161e+01 6.500162161e+01 1.86 6.014111445e+01 6.014111445e+01 1.88 5.556780356e+01 5.556780356e+01 1.90 5.126331141e+01 5.126331141e+01 1.92 4.721193962e+01 4.721193962e+01 1.94 4.341632361e+01 4.341632361e+01 1.96 3.987036203e+01 3.987036203e+01 1.98 3.656184937e+01 3.656184937e+01 2.00 3.347955239e+01 3.347955239e+01 2.02 3.061255226e+01 3.061255226e+01 2.04 2.794969922e+01 2.794969922e+01 2.06 2.547932858e+01 2.547932858e+01 2.08 2.318928276e+01 2.318928276e+01 2.10 2.106716787e+01 2.106716787e+01 2.12 1.910072455e+01 1.910072455e+01 2.14 1.727818154e+01 1.727818154e+01 2.16 1.558851684e+01 1.558851684e+01 2.18 1.402159934e+01 1.402159934e+01 2.20 1.256821802e+01 1.256821802e+01 2.22 1.122003486e+01 1.122003486e+01 2.24 9.969488719e+00 9.969488719e+00 2.26 8.809678482e+00 8.809678482e+00 2.28 7.734244911e+00 7.734244911e+00 2.30 6.737264000e+00 6.737264000e+00 2.32 5.813162864e+00 5.813162864e+00 2.34 4.956671234e+00 4.956671234e+00 2.36 4.162800088e+00 4.162800088e+00 2.38 3.426850240e+00 3.426850240e+00 2.40 2.744435059e+00 2.744435059e+00 2.42 2.111504400e+00 2.111504400e+00 2.44 1.524356429e+00 1.524356429e+00 2.46 9.796346536e-01 9.796346536e-01 2.48 4.743096654e-01 4.743096654e-01 2.50 5.652248662e-03 5.652248662e-03 2.52 -4.287960599e-01 -4.287960599e-01 2.54 -8.312322301e-01 -8.312322301e-01 2.56 -1.203467499e+00 -1.203467499e+00 2.58 -1.547445311e+00 -1.547445311e+00 2.60 -1.865000476e+00 -1.865000476e+00 2.62 -2.157788937e+00 -2.157788937e+00 2.64 -2.427324382e+00 -2.427324382e+00 2.66 -2.675002041e+00 -2.675002041e+00 2.68 -2.902120957e+00 -2.902120957e+00 2.70 -3.109895809e+00 -3.109895809e+00 2.72 -3.299341867e+00 -3.299341867e+00 2.74 -3.471149111e+00 -3.471149111e+00 2.76 -3.625983381e+00 -3.625983381e+00 2.78 -3.764520567e+00 -3.764520567e+00 2.80 -3.887435905e+00 -3.887435905e+00 2.82 -3.995398169e+00 -3.995398169e+00 2.84 -4.089067369e+00 -4.089067369e+00 2.86 -4.169095161e+00 -4.169095161e+00 2.88 -4.236126312e+00 -4.236126312e+00 2.90 -4.290799773e+00 -4.290799773e+00 2.92 -4.333748028e+00 -4.333748028e+00 2.94 -4.365594039e+00 -4.365594039e+00 2.96 -4.386945912e+00 -4.386945912e+00 2.98 -4.398390249e+00 -4.398390249e+00 3.00 -4.400529953e+00 -4.400529953e+00 3.02 -4.394145807e+00 -4.394145807e+00 3.04 -4.379652075e+00 -4.379652075e+00 3.06 -4.357388267e+00 -4.357388267e+00 3.08 -4.327685337e+00 -4.327685337e+00 3.10 -4.290871147e+00 -4.290871147e+00 3.12 -4.247275219e+00 -4.247275219e+00 3.14 -4.197240368e+00 -4.197240368e+00 3.16 -4.141127056e+00 -4.141127056e+00 3.18 -4.079327819e+00 -4.079327819e+00 3.20 -4.012292125e+00 -4.012292125e+00 3.22 -3.940532496e+00 -3.940532496e+00 3.24 -3.864605321e+00 -3.864605321e+00 3.26 -3.785109538e+00 -3.785109538e+00 3.28 -3.702681075e+00 -3.702681075e+00 3.30 -3.617981549e+00 -3.617981549e+00 3.32 -3.531681562e+00 -3.531681562e+00 3.34 -3.444439726e+00 -3.444439726e+00 3.36 -3.356879346e+00 -3.356879346e+00 3.38 -3.269565293e+00 -3.269565293e+00 3.40 -3.182983644e+00 -3.182983644e+00 3.42 -3.097526888e+00 -3.097526888e+00 3.44 -3.013484891e+00 -3.013484891e+00 3.46 -2.931043801e+00 -2.931043801e+00 3.48 -2.850291002e+00 -2.850291002e+00 3.50 -2.771225396e+00 -2.771225396e+00 3.52 -2.693793888e+00 -2.693793888e+00 3.54 -2.617879175e+00 -2.617879175e+00 3.56 -2.543252306e+00 -2.543252306e+00 3.58 -2.469661542e+00 -2.469661542e+00 3.60 -2.396848770e+00 -2.396848770e+00 3.62 -2.324562966e+00 -2.324562966e+00 3.64 -2.252572304e+00 -2.252572304e+00 3.66 -2.180659661e+00 -2.180659661e+00 3.68 -2.108624701e+00 -2.108624701e+00 3.70 -2.036318443e+00 -2.036318443e+00 3.72 -1.963654145e+00 -1.963654145e+00 3.74 -1.890614196e+00 -1.890614196e+00 3.76 -1.817254366e+00 -1.817254366e+00 3.78 -1.743704593e+00 -1.743704593e+00 3.80 -1.670165617e+00 -1.670165617e+00 3.82 -1.596901112e+00 -1.596901112e+00 3.84 -1.524225449e+00 -1.524225449e+00 3.86 -1.452487764e+00 -1.452487764e+00 3.88 -1.382053551e+00 -1.382053551e+00 3.90 -1.313285359e+00 -1.313285359e+00 3.92 -1.246524011e+00 -1.246524011e+00 3.94 -1.182074025e+00 -1.182074025e+00 3.96 -1.120189198e+00 -1.120189198e+00 3.98 -1.061066430e+00 -1.061066430e+00 4.00 -1.004842241e+00 -1.004842241e+00 4.02 -9.515939501e-01 -9.515939501e-01 4.04 -9.013443032e-01 -9.013443032e-01 4.06 -8.540684930e-01 -8.540684930e-01 4.08 -8.097024593e-01 -8.097024593e-01 4.10 -7.681500677e-01 -7.681500677e-01 4.12 -7.292970429e-01 -7.292970429e-01 4.14 -6.930087666e-01 -6.930087666e-01 4.16 -6.591425153e-01 -6.591425153e-01 4.18 -6.275502099e-01 -6.275502099e-01 4.20 -5.980817587e-01 -5.980817587e-01 4.22 -5.705875218e-01 -5.705875218e-01 4.24 -5.449201563e-01 -5.449201563e-01 4.26 -5.209360556e-01 -5.209360556e-01 4.28 -4.984965287e-01 -4.984965287e-01 4.30 -4.774687931e-01 -4.774687931e-01 4.32 -4.577268007e-01 -4.577268007e-01 4.34 -4.391518895e-01 -4.391518895e-01 4.36 -4.216332415e-01 -4.216332415e-01 4.38 -4.050681370e-01 -4.050681370e-01 4.40 -3.893620379e-01 -3.893620379e-01 4.42 -3.744284926e-01 -3.744284926e-01 4.44 -3.601889048e-01 -3.601889048e-01 4.46 -3.465722275e-01 -3.465722275e-01 4.48 -3.335145250e-01 -3.335145250e-01 4.50 -3.209580956e-01 -3.209580956e-01 4.52 -3.088529460e-01 -3.088529460e-01 4.54 -2.971552832e-01 -2.971552832e-01 4.56 -2.858271014e-01 -2.858271014e-01 4.58 -2.748361479e-01 -2.748361479e-01 4.60 -2.641558806e-01 -2.641558806e-01 4.62 -2.537654124e-01 -2.537654124e-01 4.64 -2.436494207e-01 -2.436494207e-01 4.66 -2.337979874e-01 -2.337979874e-01 4.68 -2.242063297e-01 -2.242063297e-01 4.70 -2.148743831e-01 -2.148743831e-01 4.72 -2.058062091e-01 -2.058062091e-01 4.74 -1.970092190e-01 -1.970092190e-01 4.76 -1.884932271e-01 -1.884932271e-01 4.78 -1.802693768e-01 -1.802693768e-01 4.80 -1.723482087e-01 -1.723482087e-01 4.82 -1.647418585e-01 -1.647418585e-01 4.84 -1.574578703e-01 -1.574578703e-01 4.86 -1.505019933e-01 -1.505019933e-01 4.88 -1.438766638e-01 -1.438766638e-01 4.90 -1.375807117e-01 -1.375807117e-01 4.92 -1.316093442e-01 -1.316093442e-01 4.94 -1.259543732e-01 -1.259543732e-01 4.96 -1.206046363e-01 -1.206046363e-01 4.98 -1.155465492e-01 -1.155465492e-01 5.00 -1.107647263e-01 -1.107647263e-01 5.02 -1.062426119e-01 -1.062426119e-01 5.04 -1.019630780e-01 -1.019630780e-01 5.06 -9.790895527e-02 -9.790895527e-02 5.08 -9.406348144e-02 -9.406348144e-02 5.10 -9.041065525e-02 -9.041065525e-02 5.12 -8.693549959e-02 -8.693549959e-02 5.14 -8.362423939e-02 -8.362423939e-02 5.16 -8.046440308e-02 -8.046440308e-02 5.18 -7.744485799e-02 -7.744485799e-02 5.20 -7.455579003e-02 -7.455579003e-02 5.22 -7.178863751e-02 -7.178863751e-02 5.24 -6.913598854e-02 -6.913598854e-02 5.26 -6.659144494e-02 -6.659144494e-02 5.28 -6.414944189e-02 -6.414944189e-02 5.30 -6.180518037e-02 -6.180518037e-02 5.32 -5.955442510e-02 -5.955442510e-02 5.34 -5.739333899e-02 -5.739333899e-02 5.36 -5.531834565e-02 -5.531834565e-02 5.38 -5.332601140e-02 -5.332601140e-02 5.40 -5.141295181e-02 -5.141295181e-02 5.42 -4.957576480e-02 -4.957576480e-02 5.44 -4.781098864e-02 -4.781098864e-02 5.46 -4.611508300e-02 -4.611508300e-02 5.48 -4.448442929e-02 -4.448442929e-02 5.50 -4.291534570e-02 -4.291534570e-02 5.52 -4.140411231e-02 -4.140411231e-02 5.54 -3.994700192e-02 -3.994700192e-02 5.56 -3.854031272e-02 -3.854031272e-02 5.58 -3.718040028e-02 -3.718040028e-02 5.60 -3.586370674e-02 -3.586370674e-02 5.62 -3.458678625e-02 -3.458678625e-02 5.64 -3.334632744e-02 -3.334632744e-02 5.66 -3.213917094e-02 -3.213917094e-02 5.68 -3.096232435e-02 -3.096232435e-02 5.70 -2.981297540e-02 -2.981297540e-02 5.72 -2.868850385e-02 -2.868850385e-02 5.74 -2.758649326e-02 -2.758649326e-02 5.76 -2.650474339e-02 -2.650474339e-02 5.78 -2.544128363e-02 -2.544128363e-02 5.80 -2.439438800e-02 -2.439438800e-02 5.82 -2.336259150e-02 -2.336259150e-02 5.84 -2.234470764e-02 -2.234470764e-02 5.86 -2.133984634e-02 -2.133984634e-02 5.88 -2.034743128e-02 -2.034743128e-02 5.90 -1.936721520e-02 -1.936721520e-02 5.92 -1.839929155e-02 -1.839929155e-02 5.94 -1.744408630e-02 -1.744408630e-02 5.96 -1.650230118e-02 -1.650230118e-02 5.98 -1.557506255e-02 -1.557506255e-02 6.00 -1.466382674e-02 -1.466382674e-02