# 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 = PdTiW2 # 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 4.144616061e+02 4.144616061e+02 1.30 3.837417811e+02 3.837417811e+02 1.32 3.553403581e+02 3.553403581e+02 1.34 3.290605111e+02 3.290605111e+02 1.36 3.047246350e+02 3.047246350e+02 1.38 2.821728724e+02 2.821728724e+02 1.40 2.612618378e+02 2.612618378e+02 1.42 2.418628375e+02 2.418628375e+02 1.44 2.238598838e+02 2.238598838e+02 1.46 2.071479013e+02 2.071479013e+02 1.48 1.916311156e+02 1.916311156e+02 1.50 1.772216878e+02 1.772216878e+02 1.52 1.638387815e+02 1.638387815e+02 1.54 1.514079805e+02 1.514079805e+02 1.56 1.398607798e+02 1.398607798e+02 1.58 1.291339892e+02 1.291339892e+02 1.60 1.191690812e+02 1.191690812e+02 1.62 1.099116029e+02 1.099116029e+02 1.64 1.013107182e+02 1.013107182e+02 1.66 9.331882967e+01 9.331882967e+01 1.68 8.589123557e+01 8.589123557e+01 1.70 7.898588921e+01 7.898588921e+01 1.72 7.256339325e+01 7.256339325e+01 1.74 6.658728202e+01 6.658728202e+01 1.76 6.102443853e+01 6.102443853e+01 1.78 5.584534938e+01 5.584534938e+01 1.80 5.102398631e+01 5.102398631e+01 1.82 4.653731019e+01 4.653731019e+01 1.84 4.236454758e+01 4.236454758e+01 1.86 3.848645210e+01 3.848645210e+01 1.88 3.488541258e+01 3.488541258e+01 1.90 3.154451803e+01 3.154451803e+01 1.92 2.844665403e+01 2.844665403e+01 1.94 2.558092474e+01 2.558092474e+01 1.96 2.294076545e+01 2.294076545e+01 1.98 2.050911906e+01 2.050911906e+01 2.00 1.826991338e+01 1.826991338e+01 2.02 1.620823254e+01 1.620823254e+01 2.04 1.431014893e+01 1.431014893e+01 2.06 1.256256485e+01 1.256256485e+01 2.08 1.095311049e+01 1.095311049e+01 2.10 9.470116821e+00 9.470116821e+00 2.12 8.102656619e+00 8.102656619e+00 2.14 6.840629348e+00 6.840629348e+00 2.16 5.674857519e+00 5.674857519e+00 2.18 4.597158162e+00 4.597158162e+00 2.20 3.600358772e+00 3.600358772e+00 2.22 2.678242552e+00 2.678242552e+00 2.24 1.825429855e+00 1.825429855e+00 2.26 1.037220385e+00 1.037220385e+00 2.28 3.094292519e-01 3.094292519e-01 2.30 -3.617531110e-01 -3.617531110e-01 2.32 -9.798598632e-01 -9.798598632e-01 2.34 -1.548204433e+00 -1.548204433e+00 2.36 -2.069909231e+00 -2.069909231e+00 2.38 -2.547922258e+00 -2.547922258e+00 2.40 -2.985032855e+00 -2.985032855e+00 2.42 -3.383888580e+00 -3.383888580e+00 2.44 -3.747009732e+00 -3.747009732e+00 2.46 -4.076797588e+00 -4.076797588e+00 2.48 -4.375533369e+00 -4.375533369e+00 2.50 -4.645356743e+00 -4.645356743e+00 2.52 -4.888107870e+00 -4.888107870e+00 2.54 -5.105705714e+00 -5.105705714e+00 2.56 -5.299957707e+00 -5.299957707e+00 2.58 -5.472456940e+00 -5.472456940e+00 2.60 -5.624600134e+00 -5.624600134e+00 2.62 -5.757617708e+00 -5.757617708e+00 2.64 -5.872610188e+00 -5.872610188e+00 2.66 -5.970576411e+00 -5.970576411e+00 2.68 -6.052149916e+00 -6.052149916e+00 2.70 -6.117585807e+00 -6.117585807e+00 2.72 -6.167202273e+00 -6.167202273e+00 2.74 -6.201398815e+00 -6.201398815e+00 2.76 -6.220642123e+00 -6.220642123e+00 2.78 -6.225453073e+00 -6.225453073e+00 2.80 -6.216396636e+00 -6.216396636e+00 2.82 -6.194075962e+00 -6.194075962e+00 2.84 -6.159145265e+00 -6.159145265e+00 2.86 -6.112329874e+00 -6.112329874e+00 2.88 -6.054321350e+00 -6.054321350e+00 2.90 -5.985874981e+00 -5.985874981e+00 2.92 -5.907828979e+00 -5.907828979e+00 2.94 -5.821107927e+00 -5.821107927e+00 2.96 -5.726729188e+00 -5.726729188e+00 2.98 -5.626082865e+00 -5.626082865e+00 3.00 -5.520290434e+00 -5.520290434e+00 3.02 -5.410249737e+00 -5.410249737e+00 3.04 -5.296805497e+00 -5.296805497e+00 3.06 -5.180775640e+00 -5.180775640e+00 3.08 -5.062901549e+00 -5.062901549e+00 3.10 -4.943803495e+00 -4.943803495e+00 3.12 -4.823954137e+00 -4.823954137e+00 3.14 -4.703707174e+00 -4.703707174e+00 3.16 -4.583288868e+00 -4.583288868e+00 3.18 -4.462782867e+00 -4.462782867e+00 3.20 -4.342159255e+00 -4.342159255e+00 3.22 -4.221307779e+00 -4.221307779e+00 3.24 -4.100070938e+00 -4.100070938e+00 3.26 -3.978275000e+00 -3.978275000e+00 3.28 -3.855758076e+00 -3.855758076e+00 3.30 -3.732395013e+00 -3.732395013e+00 3.32 -3.608119014e+00 -3.608119014e+00 3.34 -3.482939773e+00 -3.482939773e+00 3.36 -3.356957625e+00 -3.356957625e+00 3.38 -3.230372935e+00 -3.230372935e+00 3.40 -3.103489773e+00 -3.103489773e+00 3.42 -2.976713089e+00 -2.976713089e+00 3.44 -2.850538651e+00 -2.850538651e+00 3.46 -2.725536063e+00 -2.725536063e+00 3.48 -2.602325445e+00 -2.602325445e+00 3.50 -2.481549393e+00 -2.481549393e+00 3.52 -2.363842373e+00 -2.363842373e+00 3.54 -2.249800094e+00 -2.249800094e+00 3.56 -2.139951452e+00 -2.139951452e+00 3.58 -2.034735457e+00 -2.034735457e+00 3.60 -1.934484990e+00 -1.934484990e+00 3.62 -1.839418520e+00 -1.839418520e+00 3.64 -1.749639974e+00 -1.749639974e+00 3.66 -1.665145971e+00 -1.665145971e+00 3.68 -1.585838843e+00 -1.585838843e+00 3.70 -1.511543375e+00 -1.511543375e+00 3.72 -1.442025117e+00 -1.442025117e+00 3.74 -1.377008408e+00 -1.377008408e+00 3.76 -1.316192744e+00 -1.316192744e+00 3.78 -1.259266670e+00 -1.259266670e+00 3.80 -1.205918898e+00 -1.205918898e+00 3.82 -1.155846671e+00 -1.155846671e+00 3.84 -1.108761683e+00 -1.108761683e+00 3.86 -1.064393940e+00 -1.064393940e+00 3.88 -1.022493994e+00 -1.022493994e+00 3.90 -9.828339647e-01 -9.828339647e-01 3.92 -9.452076857e-01 -9.452076857e-01 3.94 -9.094303860e-01 -9.094303860e-01 3.96 -8.753377937e-01 -8.753377937e-01 3.98 -8.427852772e-01 -8.427852772e-01 4.00 -8.116467432e-01 -8.116467432e-01 4.02 -7.818134750e-01 -7.818134750e-01 4.04 -7.531928746e-01 -7.531928746e-01 4.06 -7.257070690e-01 -7.257070690e-01 4.08 -6.992913376e-01 -6.992913376e-01 4.10 -6.738922412e-01 -6.738922412e-01 4.12 -6.494659933e-01 -6.494659933e-01 4.14 -6.259757430e-01 -6.259757430e-01 4.16 -6.033897774e-01 -6.033897774e-01 4.18 -5.816793001e-01 -5.816793001e-01 4.20 -5.608165543e-01 -5.608165543e-01 4.22 -5.407733145e-01 -5.407733145e-01 4.24 -5.215198365e-01 -5.215198365e-01 4.26 -5.030242892e-01 -5.030242892e-01 4.28 -4.852526303e-01 -4.852526303e-01 4.30 -4.681688414e-01 -4.681688414e-01 4.32 -4.517354122e-01 -4.517354122e-01 4.34 -4.359139334e-01 -4.359139334e-01 4.36 -4.206654974e-01 -4.206654974e-01 4.38 -4.059520314e-01 -4.059520314e-01 4.40 -3.917363931e-01 -3.917363931e-01 4.42 -3.779826646e-01 -3.779826646e-01 4.44 -3.646565420e-01 -3.646565420e-01 4.46 -3.517256295e-01 -3.517256295e-01 4.48 -3.391596696e-01 -3.391596696e-01 4.50 -3.269307403e-01 -3.269307403e-01 4.52 -3.150134436e-01 -3.150134436e-01 4.54 -3.033851051e-01 -3.033851051e-01 4.56 -2.920259915e-01 -2.920259915e-01 4.58 -2.809195464e-01 -2.809195464e-01 4.60 -2.700526308e-01 -2.700526308e-01 4.62 -2.594157457e-01 -2.594157457e-01 4.64 -2.490032033e-01 -2.490032033e-01 4.66 -2.388132080e-01 -2.388132080e-01 4.68 -2.288478055e-01 -2.288478055e-01 4.70 -2.191126629e-01 -2.191126629e-01 4.72 -2.096166542e-01 -2.096166542e-01 4.74 -2.003712455e-01 -2.003712455e-01 4.76 -1.913896988e-01 -1.913896988e-01 4.78 -1.826861398e-01 -1.826861398e-01 4.80 -1.742745193e-01 -1.742745193e-01 4.82 -1.661678112e-01 -1.661678112e-01 4.84 -1.583768700e-01 -1.583768700e-01 4.86 -1.509099441e-01 -1.509099441e-01 4.88 -1.437721863e-01 -1.437721863e-01 4.90 -1.369654788e-01 -1.369654788e-01 4.92 -1.304885056e-01 -1.304885056e-01 4.94 -1.243370306e-01 -1.243370306e-01 4.96 -1.185043179e-01 -1.185043179e-01 4.98 -1.129816159e-01 -1.129816159e-01 5.00 -1.077586409e-01 -1.077586409e-01 5.02 -1.028240074e-01 -1.028240074e-01 5.04 -9.816557153e-02 -9.816557153e-02 5.06 -9.377067990e-02 -9.377067990e-02 5.08 -8.962630649e-02 -8.962630649e-02 5.10 -8.571914150e-02 -8.571914150e-02 5.12 -8.203579999e-02 -8.203579999e-02 5.14 -7.856276790e-02 -7.856276790e-02 5.16 -7.528646080e-02 -7.528646080e-02 5.18 -7.219331098e-02 -7.219331098e-02 5.20 -6.926987250e-02 -6.926987250e-02 5.22 -6.650293706e-02 -6.650293706e-02 5.24 -6.387965007e-02 -6.387965007e-02 5.26 -6.138761650e-02 -6.138761650e-02 5.28 -5.901498841e-02 -5.901498841e-02 5.30 -5.675052918e-02 -5.675052918e-02 5.32 -5.458365324e-02 -5.458365324e-02 5.34 -5.250444278e-02 -5.250444278e-02 5.36 -5.050364538e-02 -5.050364538e-02 5.38 -4.857265735e-02 -4.857265735e-02 5.40 -4.670349848e-02 -4.670349848e-02 5.42 -4.488878346e-02 -4.488878346e-02 5.44 -4.312169512e-02 -4.312169512e-02 5.46 -4.139596371e-02 -4.139596371e-02 5.48 -3.970585578e-02 -3.970585578e-02 5.50 -3.804617554e-02 -3.804617554e-02 5.52 -3.641228035e-02 -3.641228035e-02 5.54 -3.480011124e-02 -3.480011124e-02 5.56 -3.320623779e-02 -3.320623779e-02 5.58 -3.162791593e-02 -3.162791593e-02 5.60 -3.006315518e-02 -3.006315518e-02 5.62 -2.851078999e-02 -2.851078999e-02 5.64 -2.697054843e-02 -2.697054843e-02 5.66 -2.544310926e-02 -2.544310926e-02 5.68 -2.393013784e-02 -2.393013784e-02 5.70 -2.243429018e-02 -2.243429018e-02 5.72 -2.095917577e-02 -2.095917577e-02 5.74 -1.950927149e-02 -1.950927149e-02 5.76 -1.808978113e-02 -1.808978113e-02 5.78 -1.670631193e-02 -1.670631193e-02 5.80 -1.536487745e-02 -1.536487745e-02 5.82 -1.407163116e-02 -1.407163116e-02 5.84 -1.283247612e-02 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