# 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 = Pd2TaTi # 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 3.632018595e+02 3.632018595e+02 1.30 3.374155478e+02 3.374155478e+02 1.32 3.135119799e+02 3.135119799e+02 1.34 2.913444120e+02 2.913444120e+02 1.36 2.707741594e+02 2.707741594e+02 1.38 2.516713505e+02 2.516713505e+02 1.40 2.339166376e+02 2.339166376e+02 1.42 2.174018961e+02 2.174018961e+02 1.44 2.020297277e+02 2.020297277e+02 1.46 1.877125386e+02 1.877125386e+02 1.48 1.743715691e+02 1.743715691e+02 1.50 1.619358438e+02 1.619358438e+02 1.52 1.503409846e+02 1.503409846e+02 1.54 1.395279335e+02 1.395279335e+02 1.56 1.294417120e+02 1.294417120e+02 1.58 1.200304635e+02 1.200304635e+02 1.60 1.112450906e+02 1.112450906e+02 1.62 1.030395268e+02 1.030395268e+02 1.64 9.537128290e+01 9.537128290e+01 1.66 8.820179482e+01 8.820179482e+01 1.68 8.149634265e+01 8.149634265e+01 1.70 7.522356472e+01 7.522356472e+01 1.72 6.935470747e+01 6.935470747e+01 1.74 6.386284514e+01 6.386284514e+01 1.76 5.872236209e+01 5.872236209e+01 1.78 5.390884629e+01 5.390884629e+01 1.80 4.940178862e+01 4.940178862e+01 1.82 4.518223392e+01 4.518223392e+01 1.84 4.123032140e+01 4.123032140e+01 1.86 3.753394465e+01 3.753394465e+01 1.88 3.409987929e+01 3.409987929e+01 1.90 3.091276181e+01 3.091276181e+01 1.92 2.795605102e+01 2.795605102e+01 1.94 2.521466072e+01 2.521466072e+01 1.96 2.267487957e+01 2.267487957e+01 1.98 2.032415566e+01 2.032415566e+01 2.00 1.815077485e+01 1.815077485e+01 2.02 1.614353766e+01 1.614353766e+01 2.04 1.429153647e+01 1.429153647e+01 2.06 1.258408191e+01 1.258408191e+01 2.08 1.101076539e+01 1.101076539e+01 2.10 9.561599676e+00 9.561599676e+00 2.12 8.227167095e+00 8.227167095e+00 2.14 6.998725453e+00 6.998725453e+00 2.16 5.868253850e+00 5.868253850e+00 2.18 4.828444480e+00 4.828444480e+00 2.20 3.872655699e+00 3.872655699e+00 2.22 2.994841291e+00 2.994841291e+00 2.24 2.189469532e+00 2.189469532e+00 2.26 1.451442936e+00 1.451442936e+00 2.28 7.760260724e-01 7.760260724e-01 2.30 1.587851537e-01 1.587851537e-01 2.32 -4.044602818e-01 -4.044602818e-01 2.34 -9.176717307e-01 -9.176717307e-01 2.36 -1.384610344e+00 -1.384610344e+00 2.38 -1.808840402e+00 -1.808840402e+00 2.40 -2.193723133e+00 -2.193723133e+00 2.42 -2.542409199e+00 -2.542409199e+00 2.44 -2.857836266e+00 -2.857836266e+00 2.46 -3.142626103e+00 -3.142626103e+00 2.48 -3.399342560e+00 -3.399342560e+00 2.50 -3.630478186e+00 -3.630478186e+00 2.52 -3.838280854e+00 -3.838280854e+00 2.54 -4.024754282e+00 -4.024754282e+00 2.56 -4.191660641e+00 -4.191660641e+00 2.58 -4.340532950e+00 -4.340532950e+00 2.60 -4.472619106e+00 -4.472619106e+00 2.62 -4.588825467e+00 -4.588825467e+00 2.64 -4.689980884e+00 -4.689980884e+00 2.66 -4.776884382e+00 -4.776884382e+00 2.68 -4.850309480e+00 -4.850309480e+00 2.70 -4.911042559e+00 -4.911042559e+00 2.72 -4.959817021e+00 -4.959817021e+00 2.74 -4.997284117e+00 -4.997284117e+00 2.76 -5.024082657e+00 -5.024082657e+00 2.78 -5.040836521e+00 -5.040836521e+00 2.80 -5.048154639e+00 -5.048154639e+00 2.82 -5.046633449e+00 -5.046633449e+00 2.84 -5.036861857e+00 -5.036861857e+00 2.86 -5.019416244e+00 -5.019416244e+00 2.88 -4.994796807e+00 -4.994796807e+00 2.90 -4.963887209e+00 -4.963887209e+00 2.92 -4.927427824e+00 -4.927427824e+00 2.94 -4.885643757e+00 -4.885643757e+00 2.96 -4.838807692e+00 -4.838807692e+00 2.98 -4.787221096e+00 -4.787221096e+00 3.00 -4.731197512e+00 -4.731197512e+00 3.02 -4.671049469e+00 -4.671049469e+00 3.04 -4.607078775e+00 -4.607078775e+00 3.06 -4.539571529e+00 -4.539571529e+00 3.08 -4.468832823e+00 -4.468832823e+00 3.10 -4.395177965e+00 -4.395177965e+00 3.12 -4.318880902e+00 -4.318880902e+00 3.14 -4.240179167e+00 -4.240179167e+00 3.16 -4.159283615e+00 -4.159283615e+00 3.18 -4.076389900e+00 -4.076389900e+00 3.20 -3.991689741e+00 -3.991689741e+00 3.22 -3.905380954e+00 -3.905380954e+00 3.24 -3.817675249e+00 -3.817675249e+00 3.26 -3.728803108e+00 -3.728803108e+00 3.28 -3.639015302e+00 -3.639015302e+00 3.30 -3.548580880e+00 -3.548580880e+00 3.32 -3.457781785e+00 -3.457781785e+00 3.34 -3.366904659e+00 -3.366904659e+00 3.36 -3.276230822e+00 -3.276230822e+00 3.38 -3.186025689e+00 -3.186025689e+00 3.40 -3.096529016e+00 -3.096529016e+00 3.42 -3.007947294e+00 -3.007947294e+00 3.44 -2.920448917e+00 -2.920448917e+00 3.46 -2.834162768e+00 -2.834162768e+00 3.48 -2.749179720e+00 -2.749179720e+00 3.50 -2.665556489e+00 -2.665556489e+00 3.52 -2.583320808e+00 -2.583320808e+00 3.54 -2.502476981e+00 -2.502476981e+00 3.56 -2.423011057e+00 -2.423011057e+00 3.58 -2.344895300e+00 -2.344895300e+00 3.60 -2.268092104e+00 -2.268092104e+00 3.62 -2.192557761e+00 -2.192557761e+00 3.64 -2.118246587e+00 -2.118246587e+00 3.66 -2.045115680e+00 -2.045115680e+00 3.68 -1.973130215e+00 -1.973130215e+00 3.70 -1.902268851e+00 -1.902268851e+00 3.72 -1.832528597e+00 -1.832528597e+00 3.74 -1.763928476e+00 -1.763928476e+00 3.76 -1.696511392e+00 -1.696511392e+00 3.78 -1.630343893e+00 -1.630343893e+00 3.80 -1.565513707e+00 -1.565513707e+00 3.82 -1.502125246e+00 -1.502125246e+00 3.84 -1.440293473e+00 -1.440293473e+00 3.86 -1.380136747e+00 -1.380136747e+00 3.88 -1.321769371e+00 -1.321769371e+00 3.90 -1.265294586e+00 -1.265294586e+00 3.92 -1.210798681e+00 -1.210798681e+00 3.94 -1.158346882e+00 -1.158346882e+00 3.96 -1.107980867e+00 -1.107980867e+00 3.98 -1.059718558e+00 -1.059718558e+00 4.00 -1.013555482e+00 -1.013555482e+00 4.02 -9.694675270e-01 -9.694675270e-01 4.04 -9.274145343e-01 -9.274145343e-01 4.06 -8.873441933e-01 -8.873441933e-01 4.08 -8.491957384e-01 -8.491957384e-01 4.10 -8.129029970e-01 -8.129029970e-01 4.12 -7.783969151e-01 -7.783969151e-01 4.14 -7.456065442e-01 -7.456065442e-01 4.16 -7.144598842e-01 -7.144598842e-01 4.18 -6.848837796e-01 -6.848837796e-01 4.20 -6.568035726e-01 -6.568035726e-01 4.22 -6.301427167e-01 -6.301427167e-01 4.24 -6.048225766e-01 -6.048225766e-01 4.26 -5.807625450e-01 -5.807625450e-01 4.28 -5.578805057e-01 -5.578805057e-01 4.30 -5.360935911e-01 -5.360935911e-01 4.32 -5.153191265e-01 -5.153191265e-01 4.34 -4.954756406e-01 -4.954756406e-01 4.36 -4.764838296e-01 -4.764838296e-01 4.38 -4.582673986e-01 -4.582673986e-01 4.40 -4.407537378e-01 -4.407537378e-01 4.42 -4.238744280e-01 -4.238744280e-01 4.44 -4.075655961e-01 -4.075655961e-01 4.46 -3.917681589e-01 -3.917681589e-01 4.48 -3.764280019e-01 -3.764280019e-01 4.50 -3.614961376e-01 -3.614961376e-01 4.52 -3.469288833e-01 -3.469288833e-01 4.54 -3.326880842e-01 -3.326880842e-01 4.56 -3.187413950e-01 -3.187413950e-01 4.58 -3.050626139e-01 -3.050626139e-01 4.60 -2.916320434e-01 -2.916320434e-01 4.62 -2.784368334e-01 -2.784368334e-01 4.64 -2.654712450e-01 -2.654712450e-01 4.66 -2.527367610e-01 -2.527367610e-01 4.68 -2.402419624e-01 -2.402419624e-01 4.70 -2.280021033e-01 -2.280021033e-01 4.72 -2.160383319e-01 -2.160383319e-01 4.74 -2.043765439e-01 -2.043765439e-01 4.76 -1.930459011e-01 -1.930459011e-01 4.78 -1.820770949e-01 -1.820770949e-01 4.80 -1.715004415e-01 -1.715004415e-01 4.82 -1.613442234e-01 -1.613442234e-01 4.84 -1.516327774e-01 -1.516327774e-01 4.86 -1.423853875e-01 -1.423853875e-01 4.88 -1.336153805e-01 -1.336153805e-01 4.90 -1.253297586e-01 -1.253297586e-01 4.92 -1.175293017e-01 -1.175293017e-01 4.94 -1.102090632e-01 -1.102090632e-01 4.96 -1.033591435e-01 -1.033591435e-01 4.98 -9.696561482e-02 -9.696561482e-02 5.00 -9.101147108e-02 -9.101147108e-02 5.02 -8.547749489e-02 -8.547749489e-02 5.04 -8.034282679e-02 -8.034282679e-02 5.06 -7.558580682e-02 -7.558580682e-02 5.08 -7.118452850e-02 -7.118452850e-02 5.10 -6.711677214e-02 -6.711677214e-02 5.12 -6.336023254e-02 -6.336023254e-02 5.14 -5.989269798e-02 -5.989269798e-02 5.16 -5.669214452e-02 -5.669214452e-02 5.18 -5.373684292e-02 -5.373684292e-02 5.20 -5.100596959e-02 -5.100596959e-02 5.22 -4.847938963e-02 -4.847938963e-02 5.24 -4.613779952e-02 -4.613779952e-02 5.26 -4.396288451e-02 -4.396288451e-02 5.28 -4.193743851e-02 -4.193743851e-02 5.30 -4.004544268e-02 -4.004544268e-02 5.32 -3.827210367e-02 -3.827210367e-02 5.34 -3.660385404e-02 -3.660385404e-02 5.36 -3.502832276e-02 -3.502832276e-02 5.38 -3.353428351e-02 -3.353428351e-02 5.40 -3.211158763e-02 -3.211158763e-02 5.42 -3.075108941e-02 -3.075108941e-02 5.44 -2.944457045e-02 -2.944457045e-02 5.46 -2.818466818e-02 -2.818466818e-02 5.48 -2.696481291e-02 -2.696481291e-02 5.50 -2.577917648e-02 -2.577917648e-02 5.52 -2.462263424e-02 -2.462263424e-02 5.54 -2.349074118e-02 -2.349074118e-02 5.56 -2.237972408e-02 -2.237972408e-02 5.58 -2.128648448e-02 -2.128648448e-02 5.60 -2.020861224e-02 -2.020861224e-02 5.62 -1.914440626e-02 -1.914440626e-02 5.64 -1.809289676e-02 -1.809289676e-02 5.66 -1.705386314e-02 -1.705386314e-02 5.68 -1.602784040e-02 -1.602784040e-02 5.70 -1.501610688e-02 -1.501610688e-02 5.72 -1.402064672e-02 -1.402064672e-02 5.74 -1.304408163e-02 -1.304408163e-02 5.76 -1.208956798e-02 -1.208956798e-02 5.78 -1.116059298e-02 -1.116059298e-02 5.80 -1.026093951e-02 -1.026093951e-02 5.82 -9.394495790e-03 -9.394495790e-03 5.84 -8.565011818e-03 -8.565011818e-03 5.86 -7.775913874e-03 -7.775913874e-03 5.88 -7.030139060e-03 -7.030139060e-03 5.90 -6.330002171e-03 -6.330002171e-03 5.92 -5.677103902e-03 -5.677103902e-03 5.94 -5.072284907e-03 -5.072284907e-03 5.96 -4.515625467e-03 -4.515625467e-03 5.98 -4.006486215e-03 -4.006486215e-03 6.00 -3.543582074e-03 -3.543582074e-03