# 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 = CuPdTa2 # 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 3.112886392e+02 3.112886392e+02 1.30 2.886285206e+02 2.886285206e+02 1.32 2.676502966e+02 2.676502966e+02 1.34 2.482229301e+02 2.482229301e+02 1.36 2.302217291e+02 2.302217291e+02 1.38 2.135288651e+02 2.135288651e+02 1.40 1.980352746e+02 1.980352746e+02 1.42 1.836423306e+02 1.836423306e+02 1.44 1.702621385e+02 1.702621385e+02 1.46 1.578163831e+02 1.578163831e+02 1.48 1.462344899e+02 1.462344899e+02 1.50 1.354519274e+02 1.354519274e+02 1.52 1.254090562e+02 1.254090562e+02 1.54 1.160505275e+02 1.160505275e+02 1.56 1.073250567e+02 1.073250567e+02 1.58 9.918541737e+01 9.918541737e+01 1.60 9.158853632e+01 9.158853632e+01 1.62 8.449554019e+01 8.449554019e+01 1.64 7.787160956e+01 7.787160956e+01 1.66 7.168560697e+01 7.168560697e+01 1.68 6.590955576e+01 6.590955576e+01 1.70 6.051804040e+01 6.051804040e+01 1.72 5.548754925e+01 5.548754925e+01 1.74 5.079580882e+01 5.079580882e+01 1.76 4.642123842e+01 4.642123842e+01 1.78 4.234266894e+01 4.234266894e+01 1.80 3.853936911e+01 3.853936911e+01 1.82 3.499668159e+01 3.499668159e+01 1.84 3.170019022e+01 3.170019022e+01 1.86 2.863139490e+01 2.863139490e+01 1.88 2.577339142e+01 2.577339142e+01 1.90 2.312078514e+01 2.312078514e+01 1.92 2.066558079e+01 2.066558079e+01 1.94 1.839436337e+01 1.839436337e+01 1.96 1.629490726e+01 1.629490726e+01 1.98 1.435587465e+01 1.435587465e+01 2.00 1.256655845e+01 1.256655845e+01 2.02 1.091670808e+01 1.091670808e+01 2.04 9.396469481e+00 9.396469481e+00 2.06 7.996428039e+00 7.996428039e+00 2.08 6.707704923e+00 6.707704923e+00 2.10 5.522049227e+00 5.522049227e+00 2.12 4.431889467e+00 4.431889467e+00 2.14 3.430336337e+00 3.430336337e+00 2.16 2.511146137e+00 2.511146137e+00 2.18 1.668657984e+00 1.668657984e+00 2.20 8.977145709e-01 8.977145709e-01 2.22 1.935724459e-01 1.935724459e-01 2.24 -4.481933831e-01 -4.481933831e-01 2.26 -1.031784423e+00 -1.031784423e+00 2.28 -1.561264421e+00 -1.561264421e+00 2.30 -2.040624318e+00 -2.040624318e+00 2.32 -2.473814171e+00 -2.473814171e+00 2.34 -2.864733530e+00 -2.864733530e+00 2.36 -3.217181172e+00 -3.217181172e+00 2.38 -3.534777506e+00 -3.534777506e+00 2.40 -3.820882189e+00 -3.820882189e+00 2.42 -4.078530187e+00 -4.078530187e+00 2.44 -4.310401482e+00 -4.310401482e+00 2.46 -4.518826945e+00 -4.518826945e+00 2.48 -4.705662592e+00 -4.705662592e+00 2.50 -4.872631841e+00 -4.872631841e+00 2.52 -5.021532659e+00 -5.021532659e+00 2.54 -5.153901162e+00 -5.153901162e+00 2.56 -5.271057453e+00 -5.271057453e+00 2.58 -5.374146761e+00 -5.374146761e+00 2.60 -5.464176227e+00 -5.464176227e+00 2.62 -5.542032135e+00 -5.542032135e+00 2.64 -5.608247823e+00 -5.608247823e+00 2.66 -5.663148377e+00 -5.663148377e+00 2.68 -5.707131429e+00 -5.707131429e+00 2.70 -5.740650507e+00 -5.740650507e+00 2.72 -5.764190392e+00 -5.764190392e+00 2.74 -5.778244597e+00 -5.778244597e+00 2.76 -5.783296046e+00 -5.783296046e+00 2.78 -5.779802886e+00 -5.779802886e+00 2.80 -5.768191083e+00 -5.768191083e+00 2.82 -5.748854255e+00 -5.748854255e+00 2.84 -5.722159623e+00 -5.722159623e+00 2.86 -5.688457633e+00 -5.688457633e+00 2.88 -5.648092265e+00 -5.648092265e+00 2.90 -5.601409259e+00 -5.601409259e+00 2.92 -5.548760284e+00 -5.548760284e+00 2.94 -5.490515586e+00 -5.490515586e+00 2.96 -5.427293506e+00 -5.427293506e+00 2.98 -5.359591925e+00 -5.359591925e+00 3.00 -5.287569711e+00 -5.287569711e+00 3.02 -5.211288743e+00 -5.211288743e+00 3.04 -5.130830752e+00 -5.130830752e+00 3.06 -5.046288762e+00 -5.046288762e+00 3.08 -4.957762742e+00 -4.957762742e+00 3.10 -4.865359281e+00 -4.865359281e+00 3.12 -4.769195194e+00 -4.769195194e+00 3.14 -4.669417603e+00 -4.669417603e+00 3.16 -4.566223696e+00 -4.566223696e+00 3.18 -4.459856324e+00 -4.459856324e+00 3.20 -4.350598997e+00 -4.350598997e+00 3.22 -4.238782537e+00 -4.238782537e+00 3.24 -4.124792838e+00 -4.124792838e+00 3.26 -4.009073667e+00 -4.009073667e+00 3.28 -3.892123039e+00 -3.892123039e+00 3.30 -3.774482449e+00 -3.774482449e+00 3.32 -3.656719208e+00 -3.656719208e+00 3.34 -3.539403284e+00 -3.539403284e+00 3.36 -3.423081074e+00 -3.423081074e+00 3.38 -3.308249129e+00 -3.308249129e+00 3.40 -3.195331002e+00 -3.195331002e+00 3.42 -3.084659793e+00 -3.084659793e+00 3.44 -2.976468058e+00 -2.976468058e+00 3.46 -2.870885559e+00 -2.870885559e+00 3.48 -2.767944239e+00 -2.767944239e+00 3.50 -2.667589063e+00 -2.667589063e+00 3.52 -2.569692947e+00 -2.569692947e+00 3.54 -2.474074003e+00 -2.474074003e+00 3.56 -2.380513582e+00 -2.380513582e+00 3.58 -2.288773997e+00 -2.288773997e+00 3.60 -2.198615205e+00 -2.198615205e+00 3.62 -2.109810065e+00 -2.109810065e+00 3.64 -2.022158007e+00 -2.022158007e+00 3.66 -1.935497004e+00 -1.935497004e+00 3.68 -1.849713730e+00 -1.849713730e+00 3.70 -1.764751657e+00 -1.764751657e+00 3.72 -1.680616738e+00 -1.680616738e+00 3.74 -1.597380176e+00 -1.597380176e+00 3.76 -1.515177774e+00 -1.515177774e+00 3.78 -1.434205452e+00 -1.434205452e+00 3.80 -1.354710732e+00 -1.354710732e+00 3.82 -1.276980382e+00 -1.276980382e+00 3.84 -1.201324848e+00 -1.201324848e+00 3.86 -1.128060582e+00 -1.128060582e+00 3.88 -1.057491734e+00 -1.057491734e+00 3.90 -9.898928490e-01 -9.898928490e-01 3.92 -9.254941390e-01 -9.254941390e-01 3.94 -8.644705724e-01 -8.644705724e-01 3.96 -8.069355104e-01 -8.069355104e-01 3.98 -7.529390323e-01 -7.529390323e-01 4.00 -7.024705308e-01 -7.024705308e-01 4.02 -6.554647386e-01 -6.554647386e-01 4.04 -6.118101086e-01 -6.118101086e-01 4.06 -5.713584170e-01 -5.713584170e-01 4.08 -5.339345634e-01 -5.339345634e-01 4.10 -4.993457589e-01 -4.993457589e-01 4.12 -4.673895552e-01 -4.673895552e-01 4.14 -4.378604332e-01 -4.378604332e-01 4.16 -4.105549223e-01 -4.105549223e-01 4.18 -3.852753828e-01 -3.852753828e-01 4.20 -3.618327037e-01 -3.618327037e-01 4.22 -3.400482017e-01 -3.400482017e-01 4.24 -3.197549859e-01 -3.197549859e-01 4.26 -3.007989889e-01 -3.007989889e-01 4.28 -2.830397809e-01 -2.830397809e-01 4.30 -2.663512074e-01 -2.663512074e-01 4.32 -2.506218132e-01 -2.506218132e-01 4.34 -2.357549917e-01 -2.357549917e-01 4.36 -2.216687812e-01 -2.216687812e-01 4.38 -2.082952267e-01 -2.082952267e-01 4.40 -1.955792531e-01 -1.955792531e-01 4.42 -1.834770876e-01 -1.834770876e-01 4.44 -1.719543020e-01 -1.719543020e-01 4.46 -1.609835265e-01 -1.609835265e-01 4.48 -1.505424365e-01 -1.505424365e-01 4.50 -1.406113646e-01 -1.406113646e-01 4.52 -1.311719265e-01 -1.311719265e-01 4.54 -1.222054387e-01 -1.222054387e-01 4.56 -1.136921593e-01 -1.136921593e-01 4.58 -1.056111683e-01 -1.056111683e-01 4.60 -9.794072678e-02 -9.794072678e-02 4.62 -9.065899321e-02 -9.065899321e-02 4.64 -8.374494065e-02 -8.374494065e-02 4.66 -7.717930840e-02 -7.717930840e-02 4.68 -7.094543585e-02 -7.094543585e-02 4.70 -6.502985626e-02 -6.502985626e-02 4.72 -5.942256978e-02 -5.942256978e-02 4.74 -5.411696146e-02 -5.411696146e-02 4.76 -4.910937933e-02 -4.910937933e-02 4.78 -4.439841537e-02 -4.439841537e-02 4.80 -3.998399893e-02 -3.998399893e-02 4.82 -3.586640231e-02 -3.586640231e-02 4.84 -3.204526529e-02 -3.204526529e-02 4.86 -2.851876127e-02 -2.851876127e-02 4.88 -2.528294970e-02 -2.528294970e-02 4.90 -2.233138780e-02 -2.233138780e-02 4.92 -1.965500793e-02 -1.965500793e-02 4.94 -1.724217205e-02 -1.724217205e-02 4.96 -1.507872717e-02 -1.507872717e-02 4.98 -1.314935539e-02 -1.314935539e-02 5.00 -1.143749258e-02 -1.143749258e-02 5.02 -9.925751205e-03 -9.925751205e-03 5.04 -8.596455640e-03 -8.596455640e-03 5.06 -7.432107305e-03 -7.432107305e-03 5.08 -6.415763302e-03 -6.415763302e-03 5.10 -5.531324197e-03 -5.531324197e-03 5.12 -4.763734949e-03 -4.763734949e-03 5.14 -4.099108545e-03 -4.099108545e-03 5.16 -3.524784786e-03 -3.524784786e-03 5.18 -3.029337517e-03 -3.029337517e-03 5.20 -2.602543050e-03 -2.602543050e-03 5.22 -2.235321162e-03 -2.235321162e-03 5.24 -1.919658244e-03 -1.919658244e-03 5.26 -1.648520304e-03 -1.648520304e-03 5.28 -1.415761748e-03 -1.415761748e-03 5.30 -1.216034285e-03 -1.216034285e-03 5.32 -1.044699001e-03 -1.044699001e-03 5.34 -8.977435820e-04 -8.977435820e-04 5.36 -7.717058604e-04 -7.717058604e-04 5.38 -6.636042488e-04 -6.636042488e-04 5.40 -5.708751941e-04 -5.708751941e-04 5.42 -4.913174827e-04 -4.913174827e-04 5.44 -4.230430374e-04 -4.230430374e-04 5.46 -3.644337295e-04 -3.644337295e-04 5.48 -3.141036743e-04 -3.141036743e-04 5.50 -2.708664588e-04 -2.708664588e-04 5.52 -2.337067611e-04 -2.337067611e-04 5.54 -2.017558489e-04 -2.017558489e-04 5.56 -1.742704784e-04 -1.742704784e-04 5.58 -1.506147603e-04 -1.506147603e-04 5.60 -1.302446021e-04 -1.302446021e-04 5.62 -1.126943784e-04 -1.126943784e-04 5.64 -9.756552352e-05 -9.756552352e-05 5.66 -8.451677658e-05 -8.451677658e-05 5.68 -7.325584615e-05 -7.325584615e-05 5.70 -6.353229073e-05 -6.353229073e-05 5.72 -5.513144006e-05 -5.513144006e-05 5.74 -4.786920606e-05 -4.786920606e-05 5.76 -4.158765371e-05 -4.158765371e-05 5.78 -3.615122054e-05 -3.615122054e-05 5.80 -3.144348949e-05 -3.144348949e-05 5.82 -2.736443385e-05 -2.736443385e-05 5.84 -2.382806445e-05 -2.382806445e-05 5.86 -2.076042019e-05 -2.076042019e-05 5.88 -1.809785087e-05 -1.809785087e-05 5.90 -1.578554970e-05 -1.578554970e-05 5.92 -1.377629832e-05 -1.377629832e-05 5.94 -1.202939336e-05 -1.202939336e-05 5.96 -1.050972783e-05 -1.050972783e-05 5.98 -9.187004517e-06 -9.187004517e-06 6.00 -8.035062257e-06 -8.035062257e-06