# 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 = AuTaTi2 # 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 3.440307072e+02 3.440307072e+02 1.30 3.194100673e+02 3.194100673e+02 1.32 2.965880216e+02 2.965880216e+02 1.34 2.754192451e+02 2.754192451e+02 1.36 2.557710641e+02 2.557710641e+02 1.38 2.375226143e+02 2.375226143e+02 1.40 2.205647157e+02 2.205647157e+02 1.42 2.047993274e+02 2.047993274e+02 1.44 1.901383575e+02 1.901383575e+02 1.46 1.765022061e+02 1.765022061e+02 1.48 1.638183363e+02 1.638183363e+02 1.50 1.520198914e+02 1.520198914e+02 1.52 1.410443363e+02 1.410443363e+02 1.54 1.308324363e+02 1.308324363e+02 1.56 1.213278987e+02 1.213278987e+02 1.58 1.124775560e+02 1.124775560e+02 1.60 1.042317636e+02 1.042317636e+02 1.62 9.654476219e+01 9.654476219e+01 1.64 8.937482674e+01 8.937482674e+01 1.66 8.268411742e+01 8.268411742e+01 1.68 7.643835198e+01 7.643835198e+01 1.70 7.060646967e+01 7.060646967e+01 1.72 6.516028241e+01 6.516028241e+01 1.74 6.007401215e+01 6.007401215e+01 1.76 5.532376414e+01 5.532376414e+01 1.78 5.088712145e+01 5.088712145e+01 1.80 4.674296301e+01 4.674296301e+01 1.82 4.287146130e+01 4.287146130e+01 1.84 3.925416193e+01 3.925416193e+01 1.86 3.587408706e+01 3.587408706e+01 1.88 3.271860993e+01 3.271860993e+01 1.90 2.977731920e+01 2.977731920e+01 1.92 2.704607514e+01 2.704607514e+01 1.94 2.451241103e+01 2.451241103e+01 1.96 2.216318831e+01 2.216318831e+01 1.98 1.998567363e+01 1.998567363e+01 2.00 1.796751724e+01 1.796751724e+01 2.02 1.609687237e+01 1.609687237e+01 2.04 1.436257594e+01 1.436257594e+01 2.06 1.275430875e+01 1.275430875e+01 2.08 1.126268984e+01 1.126268984e+01 2.10 9.879293121e+00 9.879293121e+00 2.12 8.596589467e+00 8.596589467e+00 2.14 7.407832009e+00 7.407832009e+00 2.16 6.306913913e+00 6.306913913e+00 2.18 5.288228934e+00 5.288228934e+00 2.20 4.346554632e+00 4.346554632e+00 2.22 3.476965016e+00 3.476965016e+00 2.24 2.674774173e+00 2.674774173e+00 2.26 1.935508301e+00 1.935508301e+00 2.28 1.254898492e+00 1.254898492e+00 2.30 6.288827409e-01 6.288827409e-01 2.32 5.360486356e-02 5.360486356e-02 2.34 -4.745903896e-01 -4.745903896e-01 2.36 -9.591596428e-01 -9.591596428e-01 2.38 -1.403354461e+00 -1.403354461e+00 2.40 -1.810207992e+00 -1.810207992e+00 2.42 -2.182522847e+00 -2.182522847e+00 2.44 -2.522867705e+00 -2.522867705e+00 2.46 -2.833586302e+00 -2.833586302e+00 2.48 -3.116816434e+00 -3.116816434e+00 2.50 -3.374514079e+00 -3.374514079e+00 2.52 -3.608477191e+00 -3.608477191e+00 2.54 -3.820365656e+00 -3.820365656e+00 2.56 -4.011668715e+00 -4.011668715e+00 2.58 -4.183765077e+00 -4.183765077e+00 2.60 -4.338077567e+00 -4.338077567e+00 2.62 -4.475915764e+00 -4.475915764e+00 2.64 -4.598480740e+00 -4.598480740e+00 2.66 -4.706873032e+00 -4.706873032e+00 2.68 -4.802100328e+00 -4.802100328e+00 2.70 -4.885085570e+00 -4.885085570e+00 2.72 -4.956665949e+00 -4.956665949e+00 2.74 -5.017485998e+00 -5.017485998e+00 2.76 -5.068075608e+00 -5.068075608e+00 2.78 -5.108955954e+00 -5.108955954e+00 2.80 -5.140639392e+00 -5.140639392e+00 2.82 -5.163693014e+00 -5.163693014e+00 2.84 -5.178623627e+00 -5.178623627e+00 2.86 -5.185816368e+00 -5.185816368e+00 2.88 -5.185665894e+00 -5.185665894e+00 2.90 -5.178573632e+00 -5.178573632e+00 2.92 -5.164945452e+00 -5.164945452e+00 2.94 -5.145190411e+00 -5.145190411e+00 2.96 -5.119730625e+00 -5.119730625e+00 2.98 -5.089055507e+00 -5.089055507e+00 3.00 -5.053436519e+00 -5.053436519e+00 3.02 -5.013036916e+00 -5.013036916e+00 3.04 -4.968070877e+00 -4.968070877e+00 3.06 -4.918794507e+00 -4.918794507e+00 3.08 -4.865484308e+00 -4.865484308e+00 3.10 -4.808416658e+00 -4.808416658e+00 3.12 -4.747849727e+00 -4.747849727e+00 3.14 -4.684007293e+00 -4.684007293e+00 3.16 -4.617085209e+00 -4.617085209e+00 3.18 -4.547260637e+00 -4.547260637e+00 3.20 -4.474700880e+00 -4.474700880e+00 3.22 -4.399573423e+00 -4.399573423e+00 3.24 -4.322055023e+00 -4.322055023e+00 3.26 -4.242338477e+00 -4.242338477e+00 3.28 -4.160636243e+00 -4.160636243e+00 3.30 -4.077180637e+00 -4.077180637e+00 3.32 -3.992220680e+00 -3.992220680e+00 3.34 -3.906016073e+00 -3.906016073e+00 3.36 -3.818829174e+00 -3.818829174e+00 3.38 -3.730916080e+00 -3.730916080e+00 3.40 -3.642518086e+00 -3.642518086e+00 3.42 -3.553854804e+00 -3.553854804e+00 3.44 -3.465119486e+00 -3.465119486e+00 3.46 -3.376477399e+00 -3.376477399e+00 3.48 -3.288066751e+00 -3.288066751e+00 3.50 -3.200001655e+00 -3.200001655e+00 3.52 -3.112376145e+00 -3.112376145e+00 3.54 -3.025268210e+00 -3.025268210e+00 3.56 -2.938743049e+00 -2.938743049e+00 3.58 -2.852855284e+00 -2.852855284e+00 3.60 -2.767650425e+00 -2.767650425e+00 3.62 -2.683166320e+00 -2.683166320e+00 3.64 -2.599435425e+00 -2.599435425e+00 3.66 -2.516488422e+00 -2.516488422e+00 3.68 -2.434359175e+00 -2.434359175e+00 3.70 -2.353090505e+00 -2.353090505e+00 3.72 -2.272739874e+00 -2.272739874e+00 3.74 -2.193384029e+00 -2.193384029e+00 3.76 -2.115121774e+00 -2.115121774e+00 3.78 -2.038074346e+00 -2.038074346e+00 3.80 -1.962383222e+00 -1.962383222e+00 3.82 -1.888205503e+00 -1.888205503e+00 3.84 -1.815707324e+00 -1.815707324e+00 3.86 -1.745055964e+00 -1.745055964e+00 3.88 -1.676411445e+00 -1.676411445e+00 3.90 -1.609918469e+00 -1.609918469e+00 3.92 -1.545699376e+00 -1.545699376e+00 3.94 -1.483849007e+00 -1.483849007e+00 3.96 -1.424431070e+00 -1.424431070e+00 3.98 -1.367477146e+00 -1.367477146e+00 4.00 -1.312987378e+00 -1.312987378e+00 4.02 -1.260932891e+00 -1.260932891e+00 4.04 -1.211259448e+00 -1.211259448e+00 4.06 -1.163891890e+00 -1.163891890e+00 4.08 -1.118738932e+00 -1.118738932e+00 4.10 -1.075697801e+00 -1.075697801e+00 4.12 -1.034659324e+00 -1.034659324e+00 4.14 -9.955110018e-01 -9.955110018e-01 4.16 -9.581410816e-01 -9.581410816e-01 4.18 -9.224411582e-01 -9.224411582e-01 4.20 -8.883082958e-01 -8.883082958e-01 4.22 -8.556465216e-01 -8.556465216e-01 4.24 -8.243677238e-01 -8.243677238e-01 4.26 -7.943920035e-01 -7.943920035e-01 4.28 -7.656475363e-01 -7.656475363e-01 4.30 -7.380700174e-01 -7.380700174e-01 4.32 -7.116017803e-01 -7.116017803e-01 4.34 -6.861906962e-01 -6.861906962e-01 4.36 -6.617889721e-01 -6.617889721e-01 4.38 -6.383519701e-01 -6.383519701e-01 4.40 -6.158371516e-01 -6.158371516e-01 4.42 -5.942032278e-01 -5.942032278e-01 4.44 -5.734095590e-01 -5.734095590e-01 4.46 -5.534158091e-01 -5.534158091e-01 4.48 -5.341818260e-01 -5.341818260e-01 4.50 -5.156677003e-01 -5.156677003e-01 4.52 -4.978339407e-01 -4.978339407e-01 4.54 -4.806417105e-01 -4.806417105e-01 4.56 -4.640530760e-01 -4.640530760e-01 4.58 -4.480312355e-01 -4.480312355e-01 4.60 -4.325407099e-01 -4.325407099e-01 4.62 -4.175474904e-01 -4.175474904e-01 4.64 -4.030191491e-01 -4.030191491e-01 4.66 -3.889249241e-01 -3.889249241e-01 4.68 -3.752357937e-01 -3.752357937e-01 4.70 -3.619245561e-01 -3.619245561e-01 4.72 -3.489659297e-01 -3.489659297e-01 4.74 -3.363366843e-01 -3.363366843e-01 4.76 -3.240158124e-01 -3.240158124e-01 4.78 -3.119847421e-01 -3.119847421e-01 4.80 -3.002275049e-01 -3.002275049e-01 4.82 -2.887313579e-01 -2.887313579e-01 4.84 -2.774865267e-01 -2.774865267e-01 4.86 -2.664868448e-01 -2.664868448e-01 4.88 -2.557298569e-01 -2.557298569e-01 4.90 -2.452169219e-01 -2.452169219e-01 4.92 -2.349531691e-01 -2.349531691e-01 4.94 -2.249472696e-01 -2.249472696e-01 4.96 -2.152109915e-01 -2.152109915e-01 4.98 -2.057585278e-01 -2.057585278e-01 5.00 -1.966056123e-01 -1.966056123e-01 5.02 -1.877684676e-01 -1.877684676e-01 5.04 -1.792626579e-01 -1.792626579e-01 5.06 -1.711019404e-01 -1.711019404e-01 5.08 -1.632972189e-01 -1.632972189e-01 5.10 -1.558556977e-01 -1.558556977e-01 5.12 -1.487803029e-01 -1.487803029e-01 5.14 -1.420694220e-01 -1.420694220e-01 5.16 -1.357169527e-01 -1.357169527e-01 5.18 -1.297126308e-01 -1.297126308e-01 5.20 -1.240423761e-01 -1.240423761e-01 5.22 -1.186890587e-01 -1.186890587e-01 5.24 -1.136340056e-01 -1.136340056e-01 5.26 -1.088569484e-01 -1.088569484e-01 5.28 -1.043367137e-01 -1.043367137e-01 5.30 -1.000518497e-01 -1.000518497e-01 5.32 -9.598113095e-02 -9.598113095e-02 5.34 -9.210394022e-02 -9.210394022e-02 5.36 -8.840053986e-02 -8.840053986e-02 5.38 -8.485224916e-02 -8.485224916e-02 5.40 -8.144154802e-02 -8.144154802e-02 5.42 -7.815212711e-02 -7.815212711e-02 5.44 -7.496890346e-02 -7.496890346e-02 5.46 -7.187801781e-02 -7.187801781e-02 5.48 -6.886682772e-02 -6.886682772e-02 5.50 -6.592390722e-02 -6.592390722e-02 5.52 -6.303906108e-02 -6.303906108e-02 5.54 -6.020335864e-02 -6.020335864e-02 5.56 -5.740918955e-02 -5.740918955e-02 5.58 -5.465034002e-02 -5.465034002e-02 5.60 -5.192208542e-02 -5.192208542e-02 5.62 -4.922129126e-02 -4.922129126e-02 5.64 -4.654651097e-02 -4.654651097e-02 5.66 -4.389806670e-02 -4.389806670e-02 5.68 -4.127809340e-02 -4.127809340e-02 5.70 -3.869053271e-02 -3.869053271e-02 5.72 -3.614105739e-02 -3.614105739e-02 5.74 -3.363691302e-02 -3.363691302e-02 5.76 -3.118667067e-02 -3.118667067e-02 5.78 -2.879989179e-02 -2.879989179e-02 5.80 -2.648671976e-02 -2.648671976e-02 5.82 -2.425741447e-02 -2.425741447e-02 5.84 -2.212186464e-02 -2.212186464e-02 5.86 -2.008911370e-02 -2.008911370e-02 5.88 -1.816693496e-02 -1.816693496e-02 5.90 -1.636148836e-02 -1.636148836e-02 5.92 -1.467698339e-02 -1.467698339e-02 5.94 -1.311552349e-02 -1.311552349e-02 5.96 -1.167763576e-02 -1.167763576e-02 5.98 -1.036194691e-02 -1.036194691e-02 6.00 -9.165349251e-03 -9.165349251e-03