# 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 = PbTiZr2 # 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 4.370966805e+02 4.370966805e+02 1.30 4.083607934e+02 4.083607934e+02 1.32 3.816303730e+02 3.816303730e+02 1.34 3.567465180e+02 3.567465180e+02 1.36 3.335645219e+02 3.335645219e+02 1.38 3.119539520e+02 3.119539520e+02 1.40 2.917975787e+02 2.917975787e+02 1.42 2.729893997e+02 2.729893997e+02 1.44 2.554324768e+02 2.554324768e+02 1.46 2.390370308e+02 2.390370308e+02 1.48 2.237192653e+02 2.237192653e+02 1.50 2.094011708e+02 2.094011708e+02 1.52 1.960108829e+02 1.960108829e+02 1.54 1.834826186e+02 1.834826186e+02 1.56 1.717561193e+02 1.717561193e+02 1.58 1.607758664e+02 1.607758664e+02 1.60 1.504905304e+02 1.504905304e+02 1.62 1.408526630e+02 1.408526630e+02 1.64 1.318186149e+02 1.318186149e+02 1.66 1.233483678e+02 1.233483678e+02 1.68 1.154051956e+02 1.154051956e+02 1.70 1.079551802e+02 1.079551802e+02 1.72 1.009666247e+02 1.009666247e+02 1.74 9.440962921e+01 9.440962921e+01 1.76 8.825593309e+01 8.825593309e+01 1.78 8.247896237e+01 8.247896237e+01 1.80 7.705391532e+01 7.705391532e+01 1.82 7.195777609e+01 7.195777609e+01 1.84 6.716926318e+01 6.716926318e+01 1.86 6.266876235e+01 6.266876235e+01 1.88 5.843816669e+01 5.843816669e+01 1.90 5.446065099e+01 5.446065099e+01 1.92 5.072045801e+01 5.072045801e+01 1.94 4.720271532e+01 4.720271532e+01 1.96 4.389347542e+01 4.389347542e+01 1.98 4.078040028e+01 4.078040028e+01 2.00 3.785142510e+01 3.785142510e+01 2.02 3.509585462e+01 3.509585462e+01 2.04 3.250732053e+01 3.250732053e+01 2.06 3.007640049e+01 3.007640049e+01 2.08 2.779350966e+01 2.779350966e+01 2.10 2.564976565e+01 2.564976565e+01 2.12 2.363693522e+01 2.363693522e+01 2.14 2.174737767e+01 2.174737767e+01 2.16 1.997397307e+01 1.997397307e+01 2.18 1.831004610e+01 1.831004610e+01 2.20 1.674931766e+01 1.674931766e+01 2.22 1.528585288e+01 1.528585288e+01 2.24 1.391403033e+01 1.391403033e+01 2.26 1.262852298e+01 1.262852298e+01 2.28 1.142426797e+01 1.142426797e+01 2.30 1.029647787e+01 1.029647787e+01 2.32 9.240608308e+00 9.240608308e+00 2.34 8.252353804e+00 8.252353804e+00 2.36 7.327636054e+00 7.327636054e+00 2.38 6.462594436e+00 6.462594436e+00 2.40 5.653574607e+00 5.653574607e+00 2.42 4.897109833e+00 4.897109833e+00 2.44 4.189917479e+00 4.189917479e+00 2.46 3.528890809e+00 3.528890809e+00 2.48 2.911107176e+00 2.911107176e+00 2.50 2.333839033e+00 2.333839033e+00 2.52 1.794561000e+00 1.794561000e+00 2.54 1.290947105e+00 1.290947105e+00 2.56 8.208580534e-01 8.208580534e-01 2.58 3.823224121e-01 3.823224121e-01 2.60 -2.648418202e-02 -2.648418202e-02 2.62 -4.072581952e-01 -4.072581952e-01 2.64 -7.615920192e-01 -7.615920192e-01 2.66 -1.090982547e+00 -1.090982547e+00 2.68 -1.396850672e+00 -1.396850672e+00 2.70 -1.680549976e+00 -1.680549976e+00 2.72 -1.943373002e+00 -1.943373002e+00 2.74 -2.186553379e+00 -2.186553379e+00 2.76 -2.411264306e+00 -2.411264306e+00 2.78 -2.618612321e+00 -2.618612321e+00 2.80 -2.809684520e+00 -2.809684520e+00 2.82 -2.985525215e+00 -2.985525215e+00 2.84 -3.146935271e+00 -3.146935271e+00 2.86 -3.294664820e+00 -3.294664820e+00 2.88 -3.429429153e+00 -3.429429153e+00 2.90 -3.551912759e+00 -3.551912759e+00 2.92 -3.662774135e+00 -3.662774135e+00 2.94 -3.762650540e+00 -3.762650540e+00 2.96 -3.852162120e+00 -3.852162120e+00 2.98 -3.931859465e+00 -3.931859465e+00 3.00 -4.002089959e+00 -4.002089959e+00 3.02 -4.063190045e+00 -4.063190045e+00 3.04 -4.115559567e+00 -4.115559567e+00 3.06 -4.159604718e+00 -4.159604718e+00 3.08 -4.195699342e+00 -4.195699342e+00 3.10 -4.224237121e+00 -4.224237121e+00 3.12 -4.245617897e+00 -4.245617897e+00 3.14 -4.260253538e+00 -4.260253538e+00 3.16 -4.268550230e+00 -4.268550230e+00 3.18 -4.270917665e+00 -4.270917665e+00 3.20 -4.267763651e+00 -4.267763651e+00 3.22 -4.259488399e+00 -4.259488399e+00 3.24 -4.246439935e+00 -4.246439935e+00 3.26 -4.228926194e+00 -4.228926194e+00 3.28 -4.207255121e+00 -4.207255121e+00 3.30 -4.181733651e+00 -4.181733651e+00 3.32 -4.152664923e+00 -4.152664923e+00 3.34 -4.120344373e+00 -4.120344373e+00 3.36 -4.085054804e+00 -4.085054804e+00 3.38 -4.047061424e+00 -4.047061424e+00 3.40 -4.006606598e+00 -4.006606598e+00 3.42 -3.963914864e+00 -3.963914864e+00 3.44 -3.919183687e+00 -3.919183687e+00 3.46 -3.872593719e+00 -3.872593719e+00 3.48 -3.824310851e+00 -3.824310851e+00 3.50 -3.774490251e+00 -3.774490251e+00 3.52 -3.723279620e+00 -3.723279620e+00 3.54 -3.670821214e+00 -3.670821214e+00 3.56 -3.617252500e+00 -3.617252500e+00 3.58 -3.562705614e+00 -3.562705614e+00 3.60 -3.507306075e+00 -3.507306075e+00 3.62 -3.451171315e+00 -3.451171315e+00 3.64 -3.394409595e+00 -3.394409595e+00 3.66 -3.337119737e+00 -3.337119737e+00 3.68 -3.279391864e+00 -3.279391864e+00 3.70 -3.221309128e+00 -3.221309128e+00 3.72 -3.162950215e+00 -3.162950215e+00 3.74 -3.104396666e+00 -3.104396666e+00 3.76 -3.045751345e+00 -3.045751345e+00 3.78 -2.987082727e+00 -2.987082727e+00 3.80 -2.928462820e+00 -2.928462820e+00 3.82 -2.869976300e+00 -2.869976300e+00 3.84 -2.811719995e+00 -2.811719995e+00 3.86 -2.753800666e+00 -2.753800666e+00 3.88 -2.696331001e+00 -2.696331001e+00 3.90 -2.639424148e+00 -2.639424148e+00 3.92 -2.583183997e+00 -2.583183997e+00 3.94 -2.527713642e+00 -2.527713642e+00 3.96 -2.473084378e+00 -2.473084378e+00 3.98 -2.419349398e+00 -2.419349398e+00 4.00 -2.366542954e+00 -2.366542954e+00 4.02 -2.314681603e+00 -2.314681603e+00 4.04 -2.263766803e+00 -2.263766803e+00 4.06 -2.213788287e+00 -2.213788287e+00 4.08 -2.164727573e+00 -2.164727573e+00 4.10 -2.116553444e+00 -2.116553444e+00 4.12 -2.069256826e+00 -2.069256826e+00 4.14 -2.022801927e+00 -2.022801927e+00 4.16 -1.977163209e+00 -1.977163209e+00 4.18 -1.932316717e+00 -1.932316717e+00 4.20 -1.888240467e+00 -1.888240467e+00 4.22 -1.844914560e+00 -1.844914560e+00 4.24 -1.802321146e+00 -1.802321146e+00 4.26 -1.760444311e+00 -1.760444311e+00 4.28 -1.719269941e+00 -1.719269941e+00 4.30 -1.678785598e+00 -1.678785598e+00 4.32 -1.638980430e+00 -1.638980430e+00 4.34 -1.599845094e+00 -1.599845094e+00 4.36 -1.561371707e+00 -1.561371707e+00 4.38 -1.523553782e+00 -1.523553782e+00 4.40 -1.486386158e+00 -1.486386158e+00 4.42 -1.449864889e+00 -1.449864889e+00 4.44 -1.413987105e+00 -1.413987105e+00 4.46 -1.378750820e+00 -1.378750820e+00 4.48 -1.344154714e+00 -1.344154714e+00 4.50 -1.310197885e+00 -1.310197885e+00 4.52 -1.276879587e+00 -1.276879587e+00 4.54 -1.244198973e+00 -1.244198973e+00 4.56 -1.212154853e+00 -1.212154853e+00 4.58 -1.180745475e+00 -1.180745475e+00 4.60 -1.149968354e+00 -1.149968354e+00 4.62 -1.119820129e+00 -1.119820129e+00 4.64 -1.090296480e+00 -1.090296480e+00 4.66 -1.061392079e+00 -1.061392079e+00 4.68 -1.033100594e+00 -1.033100594e+00 4.70 -1.005414719e+00 -1.005414719e+00 4.72 -9.783262559e-01 -9.783262559e-01 4.74 -9.518262087e-01 -9.518262087e-01 4.76 -9.259049134e-01 -9.259049134e-01 4.78 -9.005521831e-01 -9.005521831e-01 4.80 -8.757508664e-01 -8.757508664e-01 4.82 -8.515045343e-01 -8.515045343e-01 4.84 -8.277945419e-01 -8.277945419e-01 4.86 -8.046103415e-01 -8.046103415e-01 4.88 -7.819417196e-01 -7.819417196e-01 4.90 -7.597789521e-01 -7.597789521e-01 4.92 -7.381129286e-01 -7.381129286e-01 4.94 -7.169352312e-01 -7.169352312e-01 4.96 -6.962381541e-01 -6.962381541e-01 4.98 -6.760146512e-01 -6.760146512e-01 5.00 -6.562582072e-01 -6.562582072e-01 5.02 -6.369626364e-01 -6.369626364e-01 5.04 -6.181218227e-01 -6.181218227e-01 5.06 -5.997294296e-01 -5.997294296e-01 5.08 -5.817786107e-01 -5.817786107e-01 5.10 -5.642617604e-01 -5.642617604e-01 5.12 -5.471703362e-01 -5.471703362e-01 5.14 -5.304947777e-01 -5.304947777e-01 5.16 -5.142245338e-01 -5.142245338e-01 5.18 -4.983481946e-01 -4.983481946e-01 5.20 -4.828537161e-01 -4.828537161e-01 5.22 -4.677287145e-01 -4.677287145e-01 5.24 -4.529608062e-01 -4.529608062e-01 5.26 -4.385379676e-01 -4.385379676e-01 5.28 -4.244488942e-01 -4.244488942e-01 5.30 -4.106833397e-01 -4.106833397e-01 5.32 -3.972324172e-01 -3.972324172e-01 5.34 -3.840888500e-01 -3.840888500e-01 5.36 -3.712471524e-01 -3.712471524e-01 5.38 -3.587037257e-01 -3.587037257e-01 5.40 -3.464568521e-01 -3.464568521e-01 5.42 -3.345065702e-01 -3.345065702e-01 5.44 -3.228544274e-01 -3.228544274e-01 5.46 -3.115031085e-01 -3.115031085e-01 5.48 -3.004559614e-01 -3.004559614e-01 5.50 -2.897164492e-01 -2.897164492e-01 5.52 -2.792875765e-01 -2.792875765e-01 5.54 -2.691713427e-01 -2.691713427e-01 5.56 -2.593682775e-01 -2.593682775e-01 5.58 -2.498771040e-01 -2.498771040e-01 5.60 -2.406945612e-01 -2.406945612e-01 5.62 -2.318153953e-01 -2.318153953e-01 5.64 -2.232325097e-01 -2.232325097e-01 5.66 -2.149372443e-01 -2.149372443e-01 5.68 -2.069197418e-01 -2.069197418e-01 5.70 -1.991693524e-01 -1.991693524e-01 5.72 -1.916750301e-01 -1.916750301e-01 5.74 -1.844256798e-01 -1.844256798e-01 5.76 -1.774104263e-01 -1.774104263e-01 5.78 -1.706187887e-01 -1.706187887e-01 5.80 -1.640407593e-01 -1.640407593e-01 5.82 -1.576667956e-01 -1.576667956e-01 5.84 -1.514877463e-01 -1.514877463e-01 5.86 -1.454947366e-01 -1.454947366e-01 5.88 -1.396790411e-01 -1.396790411e-01 5.90 -1.340319678e-01 -1.340319678e-01 5.92 -1.285447781e-01 -1.285447781e-01 5.94 -1.232086532e-01 -1.232086532e-01 5.96 -1.180147148e-01 -1.180147148e-01 5.98 -1.129540980e-01 -1.129540980e-01 6.00 -1.080180705e-01 -1.080180705e-01