# 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 = AuPd2Ti # 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 3.420210201e+02 3.420210201e+02 1.30 3.175591997e+02 3.175591997e+02 1.32 2.948721847e+02 2.948721847e+02 1.34 2.738182769e+02 2.738182769e+02 1.36 2.542681000e+02 2.542681000e+02 1.38 2.361038827e+02 2.361038827e+02 1.40 2.192191069e+02 2.192191069e+02 1.42 2.035171594e+02 2.035171594e+02 1.44 1.889093393e+02 1.889093393e+02 1.46 1.753136133e+02 1.753136133e+02 1.48 1.626543711e+02 1.626543711e+02 1.50 1.508622775e+02 1.508622775e+02 1.52 1.398736777e+02 1.398736777e+02 1.54 1.296297747e+02 1.296297747e+02 1.56 1.200758933e+02 1.200758933e+02 1.58 1.111610161e+02 1.111610161e+02 1.60 1.028376887e+02 1.028376887e+02 1.62 9.506218117e+01 9.506218117e+01 1.64 8.779466435e+01 8.779466435e+01 1.66 8.099922103e+01 8.099922103e+01 1.68 7.464358757e+01 7.464358757e+01 1.70 6.869855939e+01 6.869855939e+01 1.72 6.313715655e+01 6.313715655e+01 1.74 5.793408362e+01 5.793408362e+01 1.76 5.307391907e+01 5.307391907e+01 1.78 4.855053507e+01 4.855053507e+01 1.80 4.436034873e+01 4.436034873e+01 1.82 4.047880047e+01 4.047880047e+01 1.84 3.688329073e+01 3.688329073e+01 1.86 3.355326749e+01 3.355326749e+01 1.88 3.046990534e+01 3.046990534e+01 1.90 2.761580140e+01 2.761580140e+01 1.92 2.497476275e+01 2.497476275e+01 1.94 2.253169419e+01 2.253169419e+01 1.96 2.027254034e+01 2.027254034e+01 1.98 1.818422978e+01 1.818422978e+01 2.00 1.625459877e+01 1.625459877e+01 2.02 1.447230001e+01 1.447230001e+01 2.04 1.282671772e+01 1.282671772e+01 2.06 1.130790996e+01 1.130790996e+01 2.08 9.906585867e+00 9.906585867e+00 2.10 8.614105310e+00 8.614105310e+00 2.12 7.422479296e+00 7.422479296e+00 2.14 6.324354442e+00 6.324354442e+00 2.16 5.312979243e+00 5.312979243e+00 2.18 4.382159222e+00 4.382159222e+00 2.20 3.526209085e+00 3.526209085e+00 2.22 2.739905376e+00 2.739905376e+00 2.24 2.018439832e+00 2.018439832e+00 2.26 1.357372082e+00 1.357372082e+00 2.28 7.525826409e-01 7.525826409e-01 2.30 2.002297681e-01 2.002297681e-01 2.32 -3.032854418e-01 -3.032854418e-01 2.34 -7.613442900e-01 -7.613442900e-01 2.36 -1.177128444e+00 -1.177128444e+00 2.38 -1.553634446e+00 -1.553634446e+00 2.40 -1.893687861e+00 -1.893687861e+00 2.42 -2.199957913e+00 -2.199957913e+00 2.44 -2.474971589e+00 -2.474971589e+00 2.46 -2.721125892e+00 -2.721125892e+00 2.48 -2.940695808e+00 -2.940695808e+00 2.50 -3.135835597e+00 -3.135835597e+00 2.52 -3.308572282e+00 -3.308572282e+00 2.54 -3.460793763e+00 -3.460793763e+00 2.56 -3.594237836e+00 -3.594237836e+00 2.58 -3.710539720e+00 -3.710539720e+00 2.60 -3.811106997e+00 -3.811106997e+00 2.62 -3.897166142e+00 -3.897166142e+00 2.64 -3.969836185e+00 -3.969836185e+00 2.66 -4.030136624e+00 -4.030136624e+00 2.68 -4.078995154e+00 -4.078995154e+00 2.70 -4.117255477e+00 -4.117255477e+00 2.72 -4.145684007e+00 -4.145684007e+00 2.74 -4.164989445e+00 -4.164989445e+00 2.76 -4.176247216e+00 -4.176247216e+00 2.78 -4.179955953e+00 -4.179955953e+00 2.80 -4.176241822e+00 -4.176241822e+00 2.82 -4.165301286e+00 -4.165301286e+00 2.84 -4.147393664e+00 -4.147393664e+00 2.86 -4.122836289e+00 -4.122836289e+00 2.88 -4.092000793e+00 -4.092000793e+00 2.90 -4.055307444e+00 -4.055307444e+00 2.92 -4.013237666e+00 -4.013237666e+00 2.94 -3.966376627e+00 -3.966376627e+00 2.96 -3.915321732e+00 -3.915321732e+00 2.98 -3.860652912e+00 -3.860652912e+00 3.00 -3.802922116e+00 -3.802922116e+00 3.02 -3.742645376e+00 -3.742645376e+00 3.04 -3.680297032e+00 -3.680297032e+00 3.06 -3.616305281e+00 -3.616305281e+00 3.08 -3.551048059e+00 -3.551048059e+00 3.10 -3.484850470e+00 -3.484850470e+00 3.12 -3.417984334e+00 -3.417984334e+00 3.14 -3.350671156e+00 -3.350671156e+00 3.16 -3.283087692e+00 -3.283087692e+00 3.18 -3.215373994e+00 -3.215373994e+00 3.20 -3.147641815e+00 -3.147641815e+00 3.22 -3.079982468e+00 -3.079982468e+00 3.24 -3.012473359e+00 -3.012473359e+00 3.26 -2.945182949e+00 -2.945182949e+00 3.28 -2.878174262e+00 -2.878174262e+00 3.30 -2.811507205e+00 -2.811507205e+00 3.32 -2.745240005e+00 -2.745240005e+00 3.34 -2.679430035e+00 -2.679430035e+00 3.36 -2.614134252e+00 -2.614134252e+00 3.38 -2.549409419e+00 -2.549409419e+00 3.40 -2.485312238e+00 -2.485312238e+00 3.42 -2.421899594e+00 -2.421899594e+00 3.44 -2.359228735e+00 -2.359228735e+00 3.46 -2.297357684e+00 -2.297357684e+00 3.48 -2.236345519e+00 -2.236345519e+00 3.50 -2.176252399e+00 -2.176252399e+00 3.52 -2.117139042e+00 -2.117139042e+00 3.54 -2.059065404e+00 -2.059065404e+00 3.56 -2.002088476e+00 -2.002088476e+00 3.58 -1.946259353e+00 -1.946259353e+00 3.60 -1.891620034e+00 -1.891620034e+00 3.62 -1.838200556e+00 -1.838200556e+00 3.64 -1.786017058e+00 -1.786017058e+00 3.66 -1.735071149e+00 -1.735071149e+00 3.68 -1.685350613e+00 -1.685350613e+00 3.70 -1.636831218e+00 -1.636831218e+00 3.72 -1.589479201e+00 -1.589479201e+00 3.74 -1.543254003e+00 -1.543254003e+00 3.76 -1.498110924e+00 -1.498110924e+00 3.78 -1.454003456e+00 -1.454003456e+00 3.80 -1.410885217e+00 -1.410885217e+00 3.82 -1.368711461e+00 -1.368711461e+00 3.84 -1.327440197e+00 -1.327440197e+00 3.86 -1.287032964e+00 -1.287032964e+00 3.88 -1.247455351e+00 -1.247455351e+00 3.90 -1.208677310e+00 -1.208677310e+00 3.92 -1.170673318e+00 -1.170673318e+00 3.94 -1.133422604e+00 -1.133422604e+00 3.96 -1.096909118e+00 -1.096909118e+00 3.98 -1.061121764e+00 -1.061121764e+00 4.00 -1.026054520e+00 -1.026054520e+00 4.02 -9.917065447e-01 -9.917065447e-01 4.04 -9.580821887e-01 -9.580821887e-01 4.06 -9.251907944e-01 -9.251907944e-01 4.08 -8.930462062e-01 -8.930462062e-01 4.10 -8.616658561e-01 -8.616658561e-01 4.12 -8.310697754e-01 -8.310697754e-01 4.14 -8.012786496e-01 -8.012786496e-01 4.16 -7.723123429e-01 -7.723123429e-01 4.18 -7.441880673e-01 -7.441880673e-01 4.20 -7.169188134e-01 -7.169188134e-01 4.22 -6.905121414e-01 -6.905121414e-01 4.24 -6.649694362e-01 -6.649694362e-01 4.26 -6.402856431e-01 -6.402856431e-01 4.28 -6.164494215e-01 -6.164494215e-01 4.30 -5.934435992e-01 -5.934435992e-01 4.32 -5.712457930e-01 -5.712457930e-01 4.34 -5.498290798e-01 -5.498290798e-01 4.36 -5.291626458e-01 -5.291626458e-01 4.38 -5.092123863e-01 -5.092123863e-01 4.40 -4.899414684e-01 -4.899414684e-01 4.42 -4.713108915e-01 -4.713108915e-01 4.44 -4.532800831e-01 -4.532800831e-01 4.46 -4.358075570e-01 -4.358075570e-01 4.48 -4.188516463e-01 -4.188516463e-01 4.50 -4.023713062e-01 -4.023713062e-01 4.52 -3.863269692e-01 -3.863269692e-01 4.54 -3.706814310e-01 -3.706814310e-01 4.56 -3.554007383e-01 -3.554007383e-01 4.58 -3.404550493e-01 -3.404550493e-01 4.60 -3.258194336e-01 -3.258194336e-01 4.62 -3.114745709e-01 -3.114745709e-01 4.64 -2.974073043e-01 -2.974073043e-01 4.66 -2.836109929e-01 -2.836109929e-01 4.68 -2.700856121e-01 -2.700856121e-01 4.70 -2.568375526e-01 -2.568375526e-01 4.72 -2.438790869e-01 -2.438790869e-01 4.74 -2.312274998e-01 -2.312274998e-01 4.76 -2.189039159e-01 -2.189039159e-01 4.78 -2.069318974e-01 -2.069318974e-01 4.80 -1.953358760e-01 -1.953358760e-01 4.82 -1.841398134e-01 -1.841398134e-01 4.84 -1.733655523e-01 -1.733655523e-01 4.86 -1.630318954e-01 -1.630318954e-01 4.88 -1.531537787e-01 -1.531537787e-01 4.90 -1.437418607e-01 -1.437418607e-01 4.92 -1.348024545e-01 -1.348024545e-01 4.94 -1.263377340e-01 -1.263377340e-01 4.96 -1.183461206e-01 -1.183461206e-01 4.98 -1.108227520e-01 -1.108227520e-01 5.00 -1.037599442e-01 -1.037599442e-01 5.02 -9.714758549e-02 -9.714758549e-02 5.04 -9.097328653e-02 -9.097328653e-02 5.06 -8.522279157e-02 -8.522279157e-02 5.08 -7.988035339e-02 -7.988035339e-02 5.10 -7.492847339e-02 -7.492847339e-02 5.12 -7.034807424e-02 -7.034807424e-02 5.14 -6.611871225e-02 -6.611871225e-02 5.16 -6.221877841e-02 -6.221877841e-02 5.18 -5.862576585e-02 -5.862576585e-02 5.20 -5.531706563e-02 -5.531706563e-02 5.22 -5.226995633e-02 -5.226995633e-02 5.24 -4.946194933e-02 -4.946194933e-02 5.26 -4.687113505e-02 -4.687113505e-02 5.28 -4.447647062e-02 -4.447647062e-02 5.30 -4.225800130e-02 -4.225800130e-02 5.32 -4.019701465e-02 -4.019701465e-02 5.34 -3.827613221e-02 -3.827613221e-02 5.36 -3.647934759e-02 -3.647934759e-02 5.38 -3.479201899e-02 -3.479201899e-02 5.40 -3.320083103e-02 -3.320083103e-02 5.42 -3.169373478e-02 -3.169373478e-02 5.44 -3.025987524e-02 -3.025987524e-02 5.46 -2.888951468e-02 -2.888951468e-02 5.48 -2.757395861e-02 -2.757395861e-02 5.50 -2.630548934e-02 -2.630548934e-02 5.52 -2.507731057e-02 -2.507731057e-02 5.54 -2.388350511e-02 -2.388350511e-02 5.56 -2.271900705e-02 -2.271900705e-02 5.58 -2.157958811e-02 -2.157958811e-02 5.60 -2.046185279e-02 -2.046185279e-02 5.62 -1.936324264e-02 -1.936324264e-02 5.64 -1.828204344e-02 -1.828204344e-02 5.66 -1.721738925e-02 -1.721738925e-02 5.68 -1.616925648e-02 -1.616925648e-02 5.70 -1.513844058e-02 -1.513844058e-02 5.72 -1.412650859e-02 -1.412650859e-02 5.74 -1.313572228e-02 -1.313572228e-02 5.76 -1.216892885e-02 -1.216892885e-02 5.78 -1.122935557e-02 -1.122935557e-02 5.80 -1.032054074e-02 -1.032054074e-02 5.82 -9.446175675e-03 -9.446175675e-03 5.84 -8.609840566e-03 -8.609840566e-03 5.86 -7.814815292e-03 -7.814815292e-03 5.88 -7.063910727e-03 -7.063910727e-03 5.90 -6.359332832e-03 -6.359332832e-03 5.92 -5.702588458e-03 -5.702588458e-03 5.94 -5.094437331e-03 -5.094437331e-03 5.96 -4.534889939e-03 -4.534889939e-03 5.98 -4.023246709e-03 -4.023246709e-03 6.00 -3.558170623e-03 -3.558170623e-03