# 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 = PbTaW2 # 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 5.192002965e+02 5.192002965e+02 1.30 4.829033247e+02 4.829033247e+02 1.32 4.492339520e+02 4.492339520e+02 1.34 4.179713518e+02 4.179713518e+02 1.36 3.889196555e+02 3.889196555e+02 1.38 3.619050971e+02 3.619050971e+02 1.40 3.367732566e+02 3.367732566e+02 1.42 3.133859727e+02 3.133859727e+02 1.44 2.916180940e+02 2.916180940e+02 1.46 2.713546935e+02 2.713546935e+02 1.48 2.524890775e+02 2.524890775e+02 1.50 2.349214696e+02 2.349214696e+02 1.52 2.185582523e+02 2.185582523e+02 1.54 2.033117966e+02 2.033117966e+02 1.56 1.891007315e+02 1.891007315e+02 1.58 1.758502402e+02 1.758502402e+02 1.60 1.634918976e+02 1.634918976e+02 1.62 1.519629673e+02 1.519629673e+02 1.64 1.412054165e+02 1.412054165e+02 1.66 1.311650608e+02 1.311650608e+02 1.68 1.217910489e+02 1.217910489e+02 1.70 1.130357394e+02 1.130357394e+02 1.72 1.048548690e+02 1.048548690e+02 1.74 9.720787135e+01 9.720787135e+01 1.76 9.005816431e+01 9.005816431e+01 1.78 8.337322728e+01 8.337322728e+01 1.80 7.712434411e+01 7.712434411e+01 1.82 7.128602321e+01 7.128602321e+01 1.84 6.583519343e+01 6.583519343e+01 1.86 6.075036695e+01 6.075036695e+01 1.88 5.601095388e+01 5.601095388e+01 1.90 5.159680188e+01 5.159680188e+01 1.92 4.748795565e+01 4.748795565e+01 1.94 4.366535048e+01 4.366535048e+01 1.96 4.011342706e+01 4.011342706e+01 1.98 3.681424865e+01 3.681424865e+01 2.00 3.375339686e+01 3.375339686e+01 2.02 3.091295560e+01 3.091295560e+01 2.04 2.827485029e+01 2.827485029e+01 2.06 2.582235994e+01 2.582235994e+01 2.08 2.354016873e+01 2.354016873e+01 2.10 2.141434156e+01 2.141434156e+01 2.12 1.943226370e+01 1.943226370e+01 2.14 1.758257332e+01 1.758257332e+01 2.16 1.585510634e+01 1.585510634e+01 2.18 1.424084209e+01 1.424084209e+01 2.20 1.273182424e+01 1.273182424e+01 2.22 1.132105073e+01 1.132105073e+01 2.24 1.000232924e+01 1.000232924e+01 2.26 8.770116297e+00 8.770116297e+00 2.28 7.619358015e+00 7.619358015e+00 2.30 6.545355522e+00 6.545355522e+00 2.32 5.543655980e+00 5.543655980e+00 2.34 4.609992708e+00 4.609992708e+00 2.36 3.740251770e+00 3.740251770e+00 2.38 2.930474146e+00 2.930474146e+00 2.40 2.176876519e+00 2.176876519e+00 2.42 1.475881054e+00 1.475881054e+00 2.44 8.241415712e-01 8.241415712e-01 2.46 2.185619722e-01 2.185619722e-01 2.48 -3.436987614e-01 -3.436987614e-01 2.50 -8.652335591e-01 -8.652335591e-01 2.52 -1.348403659e+00 -1.348403659e+00 2.54 -1.795360685e+00 -1.795360685e+00 2.56 -2.208071034e+00 -2.208071034e+00 2.58 -2.588340379e+00 -2.588340379e+00 2.60 -2.937831406e+00 -2.937831406e+00 2.62 -3.257957833e+00 -3.257957833e+00 2.64 -3.550235135e+00 -3.550235135e+00 2.66 -3.816186389e+00 -3.816186389e+00 2.68 -4.057259547e+00 -4.057259547e+00 2.70 -4.274770352e+00 -4.274770352e+00 2.72 -4.470108979e+00 -4.470108979e+00 2.74 -4.644673963e+00 -4.644673963e+00 2.76 -4.799821442e+00 -4.799821442e+00 2.78 -4.936759269e+00 -4.936759269e+00 2.80 -5.056183887e+00 -5.056183887e+00 2.82 -5.158688213e+00 -5.158688213e+00 2.84 -5.244907926e+00 -5.244907926e+00 2.86 -5.315501144e+00 -5.315501144e+00 2.88 -5.371027391e+00 -5.371027391e+00 2.90 -5.412039301e+00 -5.412039301e+00 2.92 -5.439171492e+00 -5.439171492e+00 2.94 -5.453140075e+00 -5.453140075e+00 2.96 -5.454738065e+00 -5.454738065e+00 2.98 -5.444825148e+00 -5.444825148e+00 3.00 -5.424310250e+00 -5.424310250e+00 3.02 -5.394126916e+00 -5.394126916e+00 3.04 -5.355202633e+00 -5.355202633e+00 3.06 -5.308428776e+00 -5.308428776e+00 3.08 -5.254625843e+00 -5.254625843e+00 3.10 -5.194520583e+00 -5.194520583e+00 3.12 -5.128726959e+00 -5.128726959e+00 3.14 -5.057741477e+00 -5.057741477e+00 3.16 -4.981938752e+00 -4.981938752e+00 3.18 -4.901584044e+00 -4.901584044e+00 3.20 -4.816846638e+00 -4.816846638e+00 3.22 -4.727818185e+00 -4.727818185e+00 3.24 -4.634533638e+00 -4.634533638e+00 3.26 -4.536993945e+00 -4.536993945e+00 3.28 -4.435189883e+00 -4.435189883e+00 3.30 -4.329126298e+00 -4.329126298e+00 3.32 -4.218845741e+00 -4.218845741e+00 3.34 -4.104450128e+00 -4.104450128e+00 3.36 -3.986152597e+00 -3.986152597e+00 3.38 -3.864259477e+00 -3.864259477e+00 3.40 -3.738850350e+00 -3.738850350e+00 3.42 -3.610167527e+00 -3.610167527e+00 3.44 -3.478608871e+00 -3.478608871e+00 3.46 -3.344617579e+00 -3.344617579e+00 3.48 -3.208800919e+00 -3.208800919e+00 3.50 -3.071918902e+00 -3.071918902e+00 3.52 -2.934825119e+00 -2.934825119e+00 3.54 -2.798405859e+00 -2.798405859e+00 3.56 -2.663523408e+00 -2.663523408e+00 3.58 -2.530968631e+00 -2.530968631e+00 3.60 -2.401426419e+00 -2.401426419e+00 3.62 -2.275455650e+00 -2.275455650e+00 3.64 -2.153483344e+00 -2.153483344e+00 3.66 -2.035811038e+00 -2.035811038e+00 3.68 -1.922630274e+00 -1.922630274e+00 3.70 -1.814043603e+00 -1.814043603e+00 3.72 -1.710087554e+00 -1.710087554e+00 3.74 -1.610754560e+00 -1.610754560e+00 3.76 -1.516011577e+00 -1.516011577e+00 3.78 -1.425814062e+00 -1.425814062e+00 3.80 -1.340114811e+00 -1.340114811e+00 3.82 -1.258867879e+00 -1.258867879e+00 3.84 -1.182028379e+00 -1.182028379e+00 3.86 -1.109549257e+00 -1.109549257e+00 3.88 -1.041376312e+00 -1.041376312e+00 3.90 -9.774426898e-01 -9.774426898e-01 3.92 -9.176633862e-01 -9.176633862e-01 3.94 -8.619337230e-01 -8.619337230e-01 3.96 -8.101240857e-01 -8.101240857e-01 3.98 -7.620823478e-01 -7.620823478e-01 4.00 -7.176350778e-01 -7.176350778e-01 4.02 -6.765908338e-01 -6.765908338e-01 4.04 -6.387444761e-01 -6.387444761e-01 4.06 -6.038819742e-01 -6.038819742e-01 4.08 -5.717852732e-01 -5.717852732e-01 4.10 -5.422354033e-01 -5.422354033e-01 4.12 -5.150223398e-01 -5.150223398e-01 4.14 -4.899387106e-01 -4.899387106e-01 4.16 -4.667904789e-01 -4.667904789e-01 4.18 -4.453954855e-01 -4.453954855e-01 4.20 -4.255846203e-01 -4.255846203e-01 4.22 -4.072024414e-01 -4.072024414e-01 4.24 -3.901072649e-01 -3.901072649e-01 4.26 -3.741708563e-01 -3.741708563e-01 4.28 -3.592778372e-01 -3.592778372e-01 4.30 -3.453249007e-01 -3.453249007e-01 4.32 -3.322199147e-01 -3.322199147e-01 4.34 -3.198809697e-01 -3.198809697e-01 4.36 -3.082354184e-01 -3.082354184e-01 4.38 -2.972189382e-01 -2.972189382e-01 4.40 -2.867746385e-01 -2.867746385e-01 4.42 -2.768522271e-01 -2.768522271e-01 4.44 -2.674072432e-01 -2.674072432e-01 4.46 -2.584003598e-01 -2.584003598e-01 4.48 -2.497967557e-01 -2.497967557e-01 4.50 -2.415655542e-01 -2.415655542e-01 4.52 -2.336793246e-01 -2.336793246e-01 4.54 -2.261136423e-01 -2.261136423e-01 4.56 -2.188467015e-01 -2.188467015e-01 4.58 -2.118589762e-01 -2.118589762e-01 4.60 -2.051329237e-01 -2.051329237e-01 4.62 -1.986527260e-01 -1.986527260e-01 4.64 -1.924040652e-01 -1.924040652e-01 4.66 -1.863739275e-01 -1.863739275e-01 4.68 -1.805504342e-01 -1.805504342e-01 4.70 -1.749226940e-01 -1.749226940e-01 4.72 -1.694806762e-01 -1.694806762e-01 4.74 -1.642151005e-01 -1.642151005e-01 4.76 -1.591173424e-01 -1.591173424e-01 4.78 -1.541793513e-01 -1.541793513e-01 4.80 -1.493927861e-01 -1.493927861e-01 4.82 -1.447522656e-01 -1.447522656e-01 4.84 -1.402501427e-01 -1.402501427e-01 4.86 -1.358800747e-01 -1.358800747e-01 4.88 -1.316360428e-01 -1.316360428e-01 4.90 -1.275123286e-01 -1.275123286e-01 4.92 -1.235034982e-01 -1.235034982e-01 4.94 -1.196043937e-01 -1.196043937e-01 4.96 -1.158101327e-01 -1.158101327e-01 4.98 -1.121161138e-01 -1.121161138e-01 5.00 -1.085180302e-01 -1.085180302e-01 5.02 -1.050118887e-01 -1.050118887e-01 5.04 -1.015940339e-01 -1.015940339e-01 5.06 -9.826117715e-02 -9.826117715e-02 5.08 -9.501042750e-02 -9.501042750e-02 5.10 -9.183932047e-02 -9.183932047e-02 5.12 -8.874584371e-02 -8.874584371e-02 5.14 -8.572845490e-02 -8.572845490e-02 5.16 -8.278608781e-02 -8.278608781e-02 5.18 -7.991814264e-02 -7.991814264e-02 5.20 -7.712445719e-02 -7.712445719e-02 5.22 -7.440525649e-02 -7.440525649e-02 5.24 -7.176108042e-02 -7.176108042e-02 5.26 -6.919267569e-02 -6.919267569e-02 5.28 -6.670082745e-02 -6.670082745e-02 5.30 -6.428642288e-02 -6.428642288e-02 5.32 -6.195023399e-02 -6.195023399e-02 5.34 -5.969277660e-02 -5.969277660e-02 5.36 -5.751420704e-02 -5.751420704e-02 5.38 -5.541424083e-02 -5.541424083e-02 5.40 -5.339209853e-02 -5.339209853e-02 5.42 -5.144648124e-02 -5.144648124e-02 5.44 -4.957557516e-02 -4.957557516e-02 5.46 -4.777708225e-02 -4.777708225e-02 5.48 -4.604827204e-02 -4.604827204e-02 5.50 -4.438604840e-02 -4.438604840e-02 5.52 -4.278702514e-02 -4.278702514e-02 5.54 -4.124760446e-02 -4.124760446e-02 5.56 -3.976405338e-02 -3.976405338e-02 5.58 -3.833257458e-02 -3.833257458e-02 5.60 -3.694936936e-02 -3.694936936e-02 5.62 -3.561069156e-02 -3.561069156e-02 5.64 -3.431289228e-02 -3.431289228e-02 5.66 -3.305245650e-02 -3.305245650e-02 5.68 -3.182603239e-02 -3.182603239e-02 5.70 -3.063045513e-02 -3.063045513e-02 5.72 -2.946276645e-02 -2.946276645e-02 5.74 -2.832023170e-02 -2.832023170e-02 5.76 -2.720035557e-02 -2.720035557e-02 5.78 -2.610089752e-02 -2.610089752e-02 5.80 -2.501988762e-02 -2.501988762e-02 5.82 -2.395564302e-02 -2.395564302e-02 5.84 -2.290678514e-02 -2.290678514e-02 5.86 -2.187225682e-02 -2.187225682e-02 5.88 -2.085133873e-02 -2.085133873e-02 5.90 -1.984366357e-02 -1.984366357e-02 5.92 -1.884922653e-02 -1.884922653e-02 5.94 -1.786837597e-02 -1.786837597e-02 5.96 -1.690175968e-02 -1.690175968e-02 5.98 -1.595046362e-02 -1.595046362e-02 6.00 -1.501591801e-02 -1.501591801e-02