# 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 = PbTa2W # 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 4.990875749e+02 4.990875749e+02 1.30 4.646675909e+02 4.646675909e+02 1.32 4.327209824e+02 4.327209824e+02 1.34 4.030657080e+02 4.030657080e+02 1.36 3.755313902e+02 3.755313902e+02 1.38 3.499562263e+02 3.499562263e+02 1.40 3.261863852e+02 3.261863852e+02 1.42 3.040772316e+02 3.040772316e+02 1.44 2.834949358e+02 2.834949358e+02 1.46 2.643173447e+02 2.643173447e+02 1.48 2.464339675e+02 2.464339675e+02 1.50 2.297454449e+02 2.297454449e+02 1.52 2.141627448e+02 2.141627448e+02 1.54 1.996060465e+02 1.996060465e+02 1.56 1.860033673e+02 1.860033673e+02 1.58 1.732891874e+02 1.732891874e+02 1.60 1.614033421e+02 1.614033421e+02 1.62 1.502902887e+02 1.502902887e+02 1.64 1.398986591e+02 1.398986591e+02 1.66 1.301809736e+02 1.301809736e+02 1.68 1.210933739e+02 1.210933739e+02 1.70 1.125953086e+02 1.125953086e+02 1.72 1.046491029e+02 1.046491029e+02 1.74 9.721943600e+01 9.721943600e+01 1.76 9.027281210e+01 9.027281210e+01 1.78 8.377716711e+01 8.377716711e+01 1.80 7.770172683e+01 7.770172683e+01 1.82 7.201712986e+01 7.201712986e+01 1.84 6.669571224e+01 6.669571224e+01 1.86 6.171179007e+01 6.171179007e+01 1.88 5.704184134e+01 5.704184134e+01 1.90 5.266452688e+01 5.266452688e+01 1.92 4.856058900e+01 4.856058900e+01 1.94 4.471408330e+01 4.471408330e+01 1.96 4.111678032e+01 4.111678032e+01 1.98 3.775489531e+01 3.775489531e+01 2.00 3.461776939e+01 3.461776939e+01 2.02 3.169613971e+01 3.169613971e+01 2.04 2.897662122e+01 2.897662122e+01 2.06 2.644615890e+01 2.644615890e+01 2.08 2.409199693e+01 2.409199693e+01 2.10 2.190175058e+01 2.190175058e+01 2.12 1.986354880e+01 1.986354880e+01 2.14 1.796619908e+01 1.796619908e+01 2.16 1.619932630e+01 1.619932630e+01 2.18 1.455345537e+01 1.455345537e+01 2.20 1.302001972e+01 1.302001972e+01 2.22 1.159130735e+01 1.159130735e+01 2.24 1.026035577e+01 1.026035577e+01 2.26 9.020821265e+00 9.020821265e+00 2.28 7.866840507e+00 7.866840507e+00 2.30 6.792914006e+00 6.792914006e+00 2.32 5.793810104e+00 5.793810104e+00 2.34 4.864516075e+00 4.864516075e+00 2.36 4.000224071e+00 4.000224071e+00 2.38 3.196353001e+00 3.196353001e+00 2.40 2.448588896e+00 2.448588896e+00 2.42 1.752927663e+00 1.752927663e+00 2.44 1.105703050e+00 1.105703050e+00 2.46 5.035946170e-01 5.035946170e-01 2.48 -5.638707327e-02 -5.638707327e-02 2.50 -5.769316106e-01 -5.769316106e-01 2.52 -1.060468644e+00 -1.060468644e+00 2.54 -1.509209286e+00 -1.509209286e+00 2.56 -1.925183875e+00 -1.925183875e+00 2.58 -2.310273450e+00 -2.310273450e+00 2.60 -2.666234384e+00 -2.666234384e+00 2.62 -2.994716428e+00 -2.994716428e+00 2.64 -3.297278020e+00 -3.297278020e+00 2.66 -3.575354084e+00 -3.575354084e+00 2.68 -3.830240997e+00 -3.830240997e+00 2.70 -4.063217443e+00 -4.063217443e+00 2.72 -4.275735897e+00 -4.275735897e+00 2.74 -4.469154015e+00 -4.469154015e+00 2.76 -4.644725987e+00 -4.644725987e+00 2.78 -4.803603899e+00 -4.803603899e+00 2.80 -4.946838769e+00 -4.946838769e+00 2.82 -5.075383042e+00 -5.075383042e+00 2.84 -5.190086554e+00 -5.190086554e+00 2.86 -5.291465084e+00 -5.291465084e+00 2.88 -5.379621464e+00 -5.379621464e+00 2.90 -5.454652982e+00 -5.454652982e+00 2.92 -5.516692638e+00 -5.516692638e+00 2.94 -5.565905234e+00 -5.565905234e+00 2.96 -5.602485545e+00 -5.602485545e+00 2.98 -5.626657524e+00 -5.626657524e+00 3.00 -5.638673659e+00 -5.638673659e+00 3.02 -5.638813773e+00 -5.638813773e+00 3.04 -5.627382293e+00 -5.627382293e+00 3.06 -5.604707773e+00 -5.604707773e+00 3.08 -5.571135507e+00 -5.571135507e+00 3.10 -5.527027451e+00 -5.527027451e+00 3.12 -5.472759279e+00 -5.472759279e+00 3.14 -5.408723893e+00 -5.408723893e+00 3.16 -5.335330308e+00 -5.335330308e+00 3.18 -5.253012686e+00 -5.253012686e+00 3.20 -5.162237366e+00 -5.162237366e+00 3.22 -5.063511794e+00 -5.063511794e+00 3.24 -4.957393352e+00 -4.957393352e+00 3.26 -4.844496807e+00 -4.844496807e+00 3.28 -4.725499013e+00 -4.725499013e+00 3.30 -4.601139624e+00 -4.601139624e+00 3.32 -4.472216836e+00 -4.472216836e+00 3.34 -4.339577683e+00 -4.339577683e+00 3.36 -4.204103126e+00 -4.204103126e+00 3.38 -4.066688842e+00 -4.066688842e+00 3.40 -3.928223056e+00 -3.928223056e+00 3.42 -3.789563655e+00 -3.789563655e+00 3.44 -3.651514813e+00 -3.651514813e+00 3.46 -3.514814674e+00 -3.514814674e+00 3.48 -3.380136609e+00 -3.380136609e+00 3.50 -3.247975778e+00 -3.247975778e+00 3.52 -3.118706716e+00 -3.118706716e+00 3.54 -2.992591141e+00 -2.992591141e+00 3.56 -2.869778985e+00 -2.869778985e+00 3.58 -2.750315455e+00 -2.750315455e+00 3.60 -2.634152161e+00 -2.634152161e+00 3.62 -2.521146420e+00 -2.521146420e+00 3.64 -2.411088366e+00 -2.411088366e+00 3.66 -2.303739381e+00 -2.303739381e+00 3.68 -2.198856914e+00 -2.198856914e+00 3.70 -2.096218468e+00 -2.096218468e+00 3.72 -1.995643362e+00 -1.995643362e+00 3.74 -1.897010722e+00 -1.897010722e+00 3.76 -1.800272361e+00 -1.800272361e+00 3.78 -1.705459482e+00 -1.705459482e+00 3.80 -1.612682595e+00 -1.612682595e+00 3.82 -1.522124601e+00 -1.522124601e+00 3.84 -1.434027616e+00 -1.434027616e+00 3.86 -1.348674794e+00 -1.348674794e+00 3.88 -1.266368902e+00 -1.266368902e+00 3.90 -1.187409794e+00 -1.187409794e+00 3.92 -1.112072464e+00 -1.112072464e+00 3.94 -1.040590656e+00 -1.040590656e+00 3.96 -9.731397169e-01 -9.731397169e-01 3.98 -9.098302185e-01 -9.098302185e-01 4.00 -8.507041614e-01 -8.507041614e-01 4.02 -7.957367238e-01 -7.957367238e-01 4.04 -7.448420344e-01 -7.448420344e-01 4.06 -6.978818005e-01 -6.978818005e-01 4.08 -6.546755833e-01 -6.546755833e-01 4.10 -6.150101762e-01 -6.150101762e-01 4.12 -5.786561282e-01 -5.786561282e-01 4.14 -5.453677433e-01 -5.453677433e-01 4.16 -5.148979072e-01 -5.148979072e-01 4.18 -4.870029328e-01 -4.870029328e-01 4.20 -4.614476410e-01 -4.614476410e-01 4.22 -4.380090156e-01 -4.380090156e-01 4.24 -4.164786115e-01 -4.164786115e-01 4.26 -3.966639236e-01 -3.966639236e-01 4.28 -3.783889295e-01 -3.783889295e-01 4.30 -3.614940058e-01 -3.614940058e-01 4.32 -3.458353805e-01 -3.458353805e-01 4.34 -3.312842867e-01 -3.312842867e-01 4.36 -3.177259292e-01 -3.177259292e-01 4.38 -3.050583359e-01 -3.050583359e-01 4.40 -2.931911764e-01 -2.931911764e-01 4.42 -2.820446010e-01 -2.820446010e-01 4.44 -2.715480099e-01 -2.715480099e-01 4.46 -2.616386144e-01 -2.616386144e-01 4.48 -2.522620798e-01 -2.522620798e-01 4.50 -2.433704564e-01 -2.433704564e-01 4.52 -2.349212728e-01 -2.349212728e-01 4.54 -2.268769266e-01 -2.268769266e-01 4.56 -2.192041134e-01 -2.192041134e-01 4.58 -2.118733033e-01 -2.118733033e-01 4.60 -2.048582689e-01 -2.048582689e-01 4.62 -1.981356651e-01 -1.981356651e-01 4.64 -1.916846578e-01 -1.916846578e-01 4.66 -1.854865977e-01 -1.854865977e-01 4.68 -1.795247346e-01 -1.795247346e-01 4.70 -1.737839692e-01 -1.737839692e-01 4.72 -1.682506364e-01 -1.682506364e-01 4.74 -1.629123179e-01 -1.629123179e-01 4.76 -1.577576803e-01 -1.577576803e-01 4.78 -1.527763347e-01 -1.527763347e-01 4.80 -1.479579208e-01 -1.479579208e-01 4.82 -1.432953159e-01 -1.432953159e-01 4.84 -1.387793683e-01 -1.387793683e-01 4.86 -1.344024364e-01 -1.344024364e-01 4.88 -1.301573805e-01 -1.301573805e-01 4.90 -1.260375147e-01 -1.260375147e-01 4.92 -1.220365705e-01 -1.220365705e-01 4.94 -1.181486704e-01 -1.181486704e-01 4.96 -1.143683120e-01 -1.143683120e-01 4.98 -1.106903611e-01 -1.106903611e-01 5.00 -1.071100538e-01 -1.071100538e-01 5.02 -1.036230067e-01 -1.036230067e-01 5.04 -1.002252335e-01 -1.002252335e-01 5.06 -9.691316693e-02 -9.691316693e-02 5.08 -9.368368382e-02 -9.368368382e-02 5.10 -9.053412973e-02 -9.053412973e-02 5.12 -8.746234073e-02 -8.746234073e-02 5.14 -8.446665780e-02 -8.446665780e-02 5.16 -8.154592958e-02 -8.154592958e-02 5.18 -7.869949963e-02 -7.869949963e-02 5.20 -7.592717438e-02 -7.592717438e-02 5.22 -7.322916947e-02 -7.322916947e-02 5.24 -7.060603386e-02 -7.060603386e-02 5.26 -6.805854124e-02 -6.805854124e-02 5.28 -6.558751498e-02 -6.558751498e-02 5.30 -6.319388029e-02 -6.319388029e-02 5.32 -6.087845313e-02 -6.087845313e-02 5.34 -5.864179309e-02 -5.864179309e-02 5.36 -5.648409728e-02 -5.648409728e-02 5.38 -5.440511573e-02 -5.440511573e-02 5.40 -5.240409597e-02 -5.240409597e-02 5.42 -5.047975758e-02 -5.047975758e-02 5.44 -4.863029650e-02 -4.863029650e-02 5.46 -4.685341599e-02 -4.685341599e-02 5.48 -4.514637926e-02 -4.514637926e-02 5.50 -4.350607756e-02 -4.350607756e-02 5.52 -4.192910714e-02 -4.192910714e-02 5.54 -4.041184927e-02 -4.041184927e-02 5.56 -3.895054817e-02 -3.895054817e-02 5.58 -3.754138318e-02 -3.754138318e-02 5.60 -3.618053273e-02 -3.618053273e-02 5.62 -3.486422912e-02 -3.486422912e-02 5.64 -3.358880472e-02 -3.358880472e-02 5.66 -3.235072832e-02 -3.235072832e-02 5.68 -3.114663458e-02 -3.114663458e-02 5.70 -2.997334771e-02 -2.997334771e-02 5.72 -2.882790082e-02 -2.882790082e-02 5.74 -2.770755257e-02 -2.770755257e-02 5.76 -2.660980229e-02 -2.660980229e-02 5.78 -2.553240476e-02 -2.553240476e-02 5.80 -2.447338526e-02 -2.447338526e-02 5.82 -2.343105526e-02 -2.343105526e-02 5.84 -2.240402869e-02 -2.240402869e-02 5.86 -2.139123830e-02 -2.139123830e-02 5.88 -2.039195115e-02 -2.039195115e-02 5.90 -1.940578217e-02 -1.940578217e-02 5.92 -1.843270387e-02 -1.843270387e-02 5.94 -1.747303580e-02 -1.747303580e-02 5.96 -1.652738775e-02 -1.652738775e-02 5.98 -1.559680642e-02 -1.559680642e-02 6.00 -1.468267814e-02 -1.468267814e-02