# 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 = PbTa2Zr # 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 4.842242106e+02 4.842242106e+02 1.30 4.521339480e+02 4.521339480e+02 1.32 4.223104202e+02 4.223104202e+02 1.34 3.945798700e+02 3.945798700e+02 1.36 3.687779153e+02 3.687779153e+02 1.38 3.447501473e+02 3.447501473e+02 1.40 3.223536623e+02 3.223536623e+02 1.42 3.014584061e+02 3.014584061e+02 1.44 2.819472445e+02 2.819472445e+02 1.46 2.637149651e+02 2.637149651e+02 1.48 2.466670671e+02 2.466670671e+02 1.50 2.307187989e+02 2.307187989e+02 1.52 2.157940787e+02 2.157940787e+02 1.54 2.018239704e+02 2.018239704e+02 1.56 1.887448125e+02 1.887448125e+02 1.58 1.764967898e+02 1.764967898e+02 1.60 1.650234173e+02 1.650234173e+02 1.62 1.542717942e+02 1.542717942e+02 1.64 1.441930337e+02 1.441930337e+02 1.66 1.347424007e+02 1.347424007e+02 1.68 1.258790130e+02 1.258790130e+02 1.70 1.175651947e+02 1.175651947e+02 1.72 1.097658105e+02 1.097658105e+02 1.74 1.024477566e+02 1.024477566e+02 1.76 9.557968224e+01 9.557968224e+01 1.78 8.913189627e+01 8.913189627e+01 1.80 8.307637621e+01 8.307637621e+01 1.82 7.738681980e+01 7.738681980e+01 1.84 7.203865561e+01 7.203865561e+01 1.86 6.700903120e+01 6.700903120e+01 1.88 6.227678288e+01 6.227678288e+01 1.90 5.782247161e+01 5.782247161e+01 1.92 5.362843416e+01 5.362843416e+01 1.94 4.967884314e+01 4.967884314e+01 1.96 4.595964733e+01 4.595964733e+01 1.98 4.246072977e+01 4.246072977e+01 2.00 3.917708465e+01 3.917708465e+01 2.02 3.609834815e+01 3.609834815e+01 2.04 3.321879561e+01 3.321879561e+01 2.06 3.052936381e+01 3.052936381e+01 2.08 2.801877567e+01 2.801877567e+01 2.10 2.567582859e+01 2.567582859e+01 2.12 2.348956958e+01 2.348956958e+01 2.14 2.144948146e+01 2.144948146e+01 2.16 1.954563964e+01 1.954563964e+01 2.18 1.776879683e+01 1.776879683e+01 2.20 1.611040046e+01 1.611040046e+01 2.22 1.456254851e+01 1.456254851e+01 2.24 1.311792218e+01 1.311792218e+01 2.26 1.176971272e+01 1.176971272e+01 2.28 1.051156412e+01 1.051156412e+01 2.30 9.337508367e+00 9.337508367e+00 2.32 8.241919383e+00 8.241919383e+00 2.34 7.219490151e+00 7.219490151e+00 2.36 6.265209862e+00 6.265209862e+00 2.38 5.374374397e+00 5.374374397e+00 2.40 4.542608602e+00 4.542608602e+00 2.42 3.765885923e+00 3.765885923e+00 2.44 3.040538440e+00 3.040538440e+00 2.46 2.363238668e+00 2.363238668e+00 2.48 1.730963523e+00 1.730963523e+00 2.50 1.140947424e+00 1.140947424e+00 2.52 5.906386715e-01 5.906386715e-01 2.54 7.766841743e-02 7.766841743e-02 2.56 -4.001667256e-01 -4.001667256e-01 2.58 -8.449141532e-01 -8.449141532e-01 2.60 -1.258474041e+00 -1.258474041e+00 2.62 -1.642609430e+00 -1.642609430e+00 2.64 -1.998970306e+00 -1.998970306e+00 2.66 -2.329095166e+00 -2.329095166e+00 2.68 -2.634434736e+00 -2.634434736e+00 2.70 -2.916358898e+00 -2.916358898e+00 2.72 -3.176162521e+00 -3.176162521e+00 2.74 -3.415066788e+00 -3.415066788e+00 2.76 -3.634089998e+00 -3.634089998e+00 2.78 -3.834322108e+00 -3.834322108e+00 2.80 -4.016902960e+00 -4.016902960e+00 2.82 -4.182881799e+00 -4.182881799e+00 2.84 -4.333258292e+00 -4.333258292e+00 2.86 -4.468960766e+00 -4.468960766e+00 2.88 -4.590784601e+00 -4.590784601e+00 2.90 -4.699486360e+00 -4.699486360e+00 2.92 -4.795792538e+00 -4.795792538e+00 2.94 -4.880341771e+00 -4.880341771e+00 2.96 -4.953502477e+00 -4.953502477e+00 2.98 -5.015603299e+00 -5.015603299e+00 3.00 -5.066999952e+00 -5.066999952e+00 3.02 -5.108046847e+00 -5.108046847e+00 3.04 -5.139016855e+00 -5.139016855e+00 3.06 -5.160174973e+00 -5.160174973e+00 3.08 -5.171800979e+00 -5.171800979e+00 3.10 -5.174186789e+00 -5.174186789e+00 3.12 -5.167631462e+00 -5.167631462e+00 3.14 -5.152455779e+00 -5.152455779e+00 3.16 -5.128988347e+00 -5.128988347e+00 3.18 -5.097587622e+00 -5.097587622e+00 3.20 -5.058647776e+00 -5.058647776e+00 3.22 -5.012608466e+00 -5.012608466e+00 3.24 -4.959963162e+00 -4.959963162e+00 3.26 -4.901264160e+00 -4.901264160e+00 3.28 -4.837122155e+00 -4.837122155e+00 3.30 -4.768198511e+00 -4.768198511e+00 3.32 -4.695189281e+00 -4.695189281e+00 3.34 -4.618801755e+00 -4.618801755e+00 3.36 -4.539726201e+00 -4.539726201e+00 3.38 -4.458606949e+00 -4.458606949e+00 3.40 -4.376016400e+00 -4.376016400e+00 3.42 -4.292440011e+00 -4.292440011e+00 3.44 -4.208261646e+00 -4.208261646e+00 3.46 -4.123765862e+00 -4.123765862e+00 3.48 -4.039142503e+00 -4.039142503e+00 3.50 -3.954497034e+00 -3.954497034e+00 3.52 -3.869863671e+00 -3.869863671e+00 3.54 -3.785219722e+00 -3.785219722e+00 3.56 -3.700500021e+00 -3.700500021e+00 3.58 -3.615610843e+00 -3.615610843e+00 3.60 -3.530443003e+00 -3.530443003e+00 3.62 -3.444884106e+00 -3.444884106e+00 3.64 -3.358848616e+00 -3.358848616e+00 3.66 -3.272284197e+00 -3.272284197e+00 3.68 -3.185064152e+00 -3.185064152e+00 3.70 -3.097101651e+00 -3.097101651e+00 3.72 -3.008367624e+00 -3.008367624e+00 3.74 -2.918898448e+00 -2.918898448e+00 3.76 -2.828794463e+00 -2.828794463e+00 3.78 -2.738193862e+00 -2.738193862e+00 3.80 -2.647301266e+00 -2.647301266e+00 3.82 -2.556397153e+00 -2.556397153e+00 3.84 -2.465827419e+00 -2.465827419e+00 3.86 -2.375987890e+00 -2.375987890e+00 3.88 -2.287304576e+00 -2.287304576e+00 3.90 -2.200211256e+00 -2.200211256e+00 3.92 -2.115124874e+00 -2.115124874e+00 3.94 -2.032431132e+00 -2.032431132e+00 3.96 -1.952456363e+00 -1.952456363e+00 3.98 -1.875462867e+00 -1.875462867e+00 4.00 -1.801640681e+00 -1.801640681e+00 4.02 -1.731106993e+00 -1.731106993e+00 4.04 -1.663910334e+00 -1.663910334e+00 4.06 -1.600038264e+00 -1.600038264e+00 4.08 -1.539427172e+00 -1.539427172e+00 4.10 -1.481966286e+00 -1.481966286e+00 4.12 -1.427535927e+00 -1.427535927e+00 4.14 -1.375973366e+00 -1.375973366e+00 4.16 -1.327112012e+00 -1.327112012e+00 4.18 -1.280780137e+00 -1.280780137e+00 4.20 -1.236806331e+00 -1.236806331e+00 4.22 -1.195023602e+00 -1.195023602e+00 4.24 -1.155272282e+00 -1.155272282e+00 4.26 -1.117401933e+00 -1.117401933e+00 4.28 -1.081272450e+00 -1.081272450e+00 4.30 -1.046754544e+00 -1.046754544e+00 4.32 -1.013729761e+00 -1.013729761e+00 4.34 -9.820901706e-01 -9.820901706e-01 4.36 -9.517378424e-01 -9.517378424e-01 4.38 -9.225841755e-01 -9.225841755e-01 4.40 -8.945491641e-01 -8.945491641e-01 4.42 -8.675606353e-01 -8.675606353e-01 4.44 -8.415534958e-01 -8.415534958e-01 4.46 -8.164690081e-01 -8.164690081e-01 4.48 -7.922541109e-01 -7.922541109e-01 4.50 -7.688607914e-01 -7.688607914e-01 4.52 -7.462455126e-01 -7.462455126e-01 4.54 -7.243686951e-01 -7.243686951e-01 4.56 -7.031942530e-01 -7.031942530e-01 4.58 -6.826891801e-01 -6.826891801e-01 4.60 -6.628231822e-01 -6.628231822e-01 4.62 -6.435683521e-01 -6.435683521e-01 4.64 -6.248988834e-01 -6.248988834e-01 4.66 -6.067908176e-01 -6.067908176e-01 4.68 -5.892218229e-01 -5.892218229e-01 4.70 -5.721709989e-01 -5.721709989e-01 4.72 -5.556187061e-01 -5.556187061e-01 4.74 -5.395464162e-01 -5.395464162e-01 4.76 -5.239365805e-01 -5.239365805e-01 4.78 -5.087725152e-01 -5.087725152e-01 4.80 -4.940344045e-01 -4.940344045e-01 4.82 -4.797154552e-01 -4.797154552e-01 4.84 -4.657963644e-01 -4.657963644e-01 4.86 -4.522630501e-01 -4.522630501e-01 4.88 -4.391019090e-01 -4.391019090e-01 4.90 -4.262997724e-01 -4.262997724e-01 4.92 -4.138438697e-01 -4.138438697e-01 4.94 -4.017218018e-01 -4.017218018e-01 4.96 -3.899215223e-01 -3.899215223e-01 4.98 -3.784313274e-01 -3.784313274e-01 5.00 -3.672398549e-01 -3.672398549e-01 5.02 -3.563360911e-01 -3.563360911e-01 5.04 -3.457093862e-01 -3.457093862e-01 5.06 -3.353494773e-01 -3.353494773e-01 5.08 -3.252465185e-01 -3.252465185e-01 5.10 -3.153911162e-01 -3.153911162e-01 5.12 -3.057743687e-01 -3.057743687e-01 5.14 -2.963879083e-01 -2.963879083e-01 5.16 -2.872239431e-01 -2.872239431e-01 5.18 -2.782752968e-01 -2.782752968e-01 5.20 -2.695354450e-01 -2.695354450e-01 5.22 -2.609985468e-01 -2.609985468e-01 5.24 -2.526594709e-01 -2.526594709e-01 5.26 -2.445138036e-01 -2.445138036e-01 5.28 -2.365577961e-01 -2.365577961e-01 5.30 -2.287885767e-01 -2.287885767e-01 5.32 -2.212040644e-01 -2.212040644e-01 5.34 -2.138029423e-01 -2.138029423e-01 5.36 -2.065846462e-01 -2.065846462e-01 5.38 -1.995493358e-01 -1.995493358e-01 5.40 -1.926978383e-01 -1.926978383e-01 5.42 -1.860315534e-01 -1.860315534e-01 5.44 -1.795523118e-01 -1.795523118e-01 5.46 -1.732621859e-01 -1.732621859e-01 5.48 -1.671632521e-01 -1.671632521e-01 5.50 -1.612573196e-01 -1.612573196e-01 5.52 -1.555456448e-01 -1.555456448e-01 5.54 -1.500286551e-01 -1.500286551e-01 5.56 -1.447057092e-01 -1.447057092e-01 5.58 -1.395749158e-01 -1.395749158e-01 5.60 -1.346327034e-01 -1.346327034e-01 5.62 -1.298742844e-01 -1.298742844e-01 5.64 -1.252940403e-01 -1.252940403e-01 5.66 -1.208850612e-01 -1.208850612e-01 5.68 -1.166393515e-01 -1.166393515e-01 5.70 -1.125480725e-01 -1.125480725e-01 5.72 -1.086017950e-01 -1.086017950e-01 5.74 -1.047907476e-01 -1.047907476e-01 5.76 -1.011050432e-01 -1.011050432e-01 5.78 -9.753487834e-02 -9.753487834e-02 5.80 -9.407070030e-02 -9.407070030e-02 5.82 -9.070334221e-02 -9.070334221e-02 5.84 -8.742412833e-02 -8.742412833e-02 5.86 -8.422495364e-02 -8.422495364e-02 5.88 -8.109834191e-02 -8.109834191e-02 5.90 -7.803748662e-02 -7.803748662e-02 5.92 -7.503627861e-02 -7.503627861e-02 5.94 -7.208932350e-02 -7.208932350e-02 5.96 -6.919195135e-02 -6.919195135e-02 5.98 -6.634022021e-02 -6.634022021e-02 6.00 -6.353091502e-02 -6.353091502e-02