# 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 = PbPtTa2 # 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 5.001521950e+02 5.001521950e+02 1.30 4.677644059e+02 4.677644059e+02 1.32 4.376279371e+02 4.376279371e+02 1.34 4.095805651e+02 4.095805651e+02 1.36 3.834567975e+02 3.834567975e+02 1.38 3.590920965e+02 3.590920965e+02 1.40 3.363297708e+02 3.363297708e+02 1.42 3.150274002e+02 3.150274002e+02 1.44 2.950604351e+02 2.950604351e+02 1.46 2.763231765e+02 2.763231765e+02 1.48 2.587283433e+02 2.587283433e+02 1.50 2.422051164e+02 2.422051164e+02 1.52 2.266948419e+02 2.266948419e+02 1.54 2.121450912e+02 2.121450912e+02 1.56 1.985040985e+02 1.985040985e+02 1.58 1.857175845e+02 1.857175845e+02 1.60 1.737284641e+02 1.737284641e+02 1.62 1.624786628e+02 1.624786628e+02 1.64 1.519116751e+02 1.519116751e+02 1.66 1.419748753e+02 1.419748753e+02 1.68 1.326210692e+02 1.326210692e+02 1.70 1.238090538e+02 1.238090538e+02 1.72 1.155031483e+02 1.155031483e+02 1.74 1.076717401e+02 1.076717401e+02 1.76 1.002853776e+02 1.002853776e+02 1.78 9.331524334e+01 9.331524334e+01 1.80 8.673261504e+01 8.673261504e+01 1.82 8.050927868e+01 8.050927868e+01 1.84 7.461841411e+01 7.461841411e+01 1.86 6.903546947e+01 6.903546947e+01 1.88 6.374004952e+01 6.374004952e+01 1.90 5.872080977e+01 5.872080977e+01 1.92 5.396311653e+01 5.396311653e+01 1.94 4.945479481e+01 4.945479481e+01 1.96 4.522963244e+01 4.522963244e+01 1.98 4.130386402e+01 4.130386402e+01 2.00 3.766439200e+01 3.766439200e+01 2.02 3.429800136e+01 3.429800136e+01 2.04 3.119051205e+01 3.119051205e+01 2.06 2.832640705e+01 2.832640705e+01 2.08 2.568899833e+01 2.568899833e+01 2.10 2.326096969e+01 2.326096969e+01 2.12 2.102507355e+01 2.102507355e+01 2.14 1.896475009e+01 1.896475009e+01 2.16 1.706456844e+01 1.706456844e+01 2.18 1.531047209e+01 1.531047209e+01 2.20 1.368985431e+01 1.368985431e+01 2.22 1.219151341e+01 1.219151341e+01 2.24 1.080552503e+01 1.080552503e+01 2.26 9.523070552e+00 9.523070552e+00 2.28 8.336256258e+00 8.336256258e+00 2.30 7.237936324e+00 7.237936324e+00 2.32 6.221570208e+00 6.221570208e+00 2.34 5.281118902e+00 5.281118902e+00 2.36 4.410978045e+00 4.410978045e+00 2.38 3.605949137e+00 3.605949137e+00 2.40 2.861232045e+00 2.861232045e+00 2.42 2.172423213e+00 2.172423213e+00 2.44 1.535502417e+00 1.535502417e+00 2.46 9.468027296e-01 9.468027296e-01 2.48 4.029629327e-01 4.029629327e-01 2.50 -9.912688381e-02 -9.912688381e-02 2.52 -5.623730130e-01 -5.623730130e-01 2.54 -9.895072681e-01 -9.895072681e-01 2.56 -1.383092800e+00 -1.383092800e+00 2.58 -1.745511398e+00 -1.745511398e+00 2.60 -2.078911721e+00 -2.078911721e+00 2.62 -2.385100953e+00 -2.385100953e+00 2.64 -2.665976595e+00 -2.665976595e+00 2.66 -2.923260870e+00 -2.923260870e+00 2.68 -3.158479733e+00 -3.158479733e+00 2.70 -3.372999253e+00 -3.372999253e+00 2.72 -3.568057031e+00 -3.568057031e+00 2.74 -3.744785717e+00 -3.744785717e+00 2.76 -3.904334556e+00 -3.904334556e+00 2.78 -4.048604758e+00 -4.048604758e+00 2.80 -4.178243406e+00 -4.178243406e+00 2.82 -4.293523378e+00 -4.293523378e+00 2.84 -4.394764412e+00 -4.394764412e+00 2.86 -4.482328028e+00 -4.482328028e+00 2.88 -4.556616253e+00 -4.556616253e+00 2.90 -4.618073507e+00 -4.618073507e+00 2.92 -4.667189401e+00 -4.667189401e+00 2.94 -4.704499813e+00 -4.704499813e+00 2.96 -4.730583656e+00 -4.730583656e+00 2.98 -4.746053531e+00 -4.746053531e+00 3.00 -4.751540114e+00 -4.751540114e+00 3.02 -4.747672201e+00 -4.747672201e+00 3.04 -4.735055527e+00 -4.735055527e+00 3.06 -4.714258020e+00 -4.714258020e+00 3.08 -4.685796103e+00 -4.685796103e+00 3.10 -4.650135808e+00 -4.650135808e+00 3.12 -4.607698037e+00 -4.607698037e+00 3.14 -4.558874366e+00 -4.558874366e+00 3.16 -4.504038696e+00 -4.504038696e+00 3.18 -4.443567854e+00 -4.443567854e+00 3.20 -4.377856566e+00 -4.377856566e+00 3.22 -4.307330214e+00 -4.307330214e+00 3.24 -4.232453212e+00 -4.232453212e+00 3.26 -4.153732150e+00 -4.153732150e+00 3.28 -4.071713192e+00 -4.071713192e+00 3.30 -3.986973557e+00 -3.986973557e+00 3.32 -3.900107494e+00 -3.900107494e+00 3.34 -3.811707757e+00 -3.811707757e+00 3.36 -3.722344391e+00 -3.722344391e+00 3.38 -3.632543103e+00 -3.632543103e+00 3.40 -3.542765664e+00 -3.542765664e+00 3.42 -3.453394963e+00 -3.453394963e+00 3.44 -3.364725086e+00 -3.364725086e+00 3.46 -3.276958524e+00 -3.276958524e+00 3.48 -3.190208991e+00 -3.190208991e+00 3.50 -3.104509315e+00 -3.104509315e+00 3.52 -3.019822933e+00 -3.019822933e+00 3.54 -2.936057556e+00 -2.936057556e+00 3.56 -2.853079756e+00 -2.853079756e+00 3.58 -2.770744728e+00 -2.770744728e+00 3.60 -2.688914425e+00 -2.688914425e+00 3.62 -2.607435152e+00 -2.607435152e+00 3.64 -2.526266166e+00 -2.526266166e+00 3.66 -2.445397738e+00 -2.445397738e+00 3.68 -2.364851709e+00 -2.364851709e+00 3.70 -2.284687070e+00 -2.284687070e+00 3.72 -2.204980887e+00 -2.204980887e+00 3.74 -2.125830942e+00 -2.125830942e+00 3.76 -2.047379737e+00 -2.047379737e+00 3.78 -1.969810813e+00 -1.969810813e+00 3.80 -1.893340780e+00 -1.893340780e+00 3.82 -1.818208565e+00 -1.818208565e+00 3.84 -1.744662695e+00 -1.744662695e+00 3.86 -1.672947685e+00 -1.672947685e+00 3.88 -1.603290757e+00 -1.603290757e+00 3.90 -1.535890103e+00 -1.535890103e+00 3.92 -1.470905398e+00 -1.470905398e+00 3.94 -1.408452830e+00 -1.408452830e+00 3.96 -1.348600830e+00 -1.348600830e+00 3.98 -1.291372068e+00 -1.291372068e+00 4.00 -1.236746855e+00 -1.236746855e+00 4.02 -1.184669183e+00 -1.184669183e+00 4.04 -1.135054324e+00 -1.135054324e+00 4.06 -1.087797225e+00 -1.087797225e+00 4.08 -1.042780973e+00 -1.042780973e+00 4.10 -9.998833328e-01 -9.998833328e-01 4.12 -9.589891903e-01 -9.589891903e-01 4.14 -9.199869343e-01 -9.199869343e-01 4.16 -8.827781717e-01 -8.827781717e-01 4.18 -8.472776352e-01 -8.472776352e-01 4.20 -8.134128920e-01 -8.134128920e-01 4.22 -7.811224538e-01 -7.811224538e-01 4.24 -7.503527183e-01 -7.503527183e-01 4.26 -7.210542895e-01 -7.210542895e-01 4.28 -6.931782647e-01 -6.931782647e-01 4.30 -6.666730135e-01 -6.666730135e-01 4.32 -6.414818303e-01 -6.414818303e-01 4.34 -6.175416516e-01 -6.175416516e-01 4.36 -5.947828283e-01 -5.947828283e-01 4.38 -5.731297900e-01 -5.731297900e-01 4.40 -5.525023446e-01 -5.525023446e-01 4.42 -5.328173283e-01 -5.328173283e-01 4.44 -5.139903524e-01 -5.139903524e-01 4.46 -4.959374513e-01 -4.959374513e-01 4.48 -4.785765143e-01 -4.785765143e-01 4.50 -4.618284718e-01 -4.618284718e-01 4.52 -4.456182095e-01 -4.456182095e-01 4.54 -4.298752639e-01 -4.298752639e-01 4.56 -4.145343783e-01 -4.145343783e-01 4.58 -3.995357028e-01 -3.995357028e-01 4.60 -3.848252445e-01 -3.848252445e-01 4.62 -3.703568235e-01 -3.703568235e-01 4.64 -3.560911065e-01 -3.560911065e-01 4.66 -3.419962675e-01 -3.419962675e-01 4.68 -3.280487371e-01 -3.280487371e-01 4.70 -3.142338852e-01 -3.142338852e-01 4.72 -3.005465815e-01 -3.005465815e-01 4.74 -2.869915514e-01 -2.869915514e-01 4.76 -2.735834260e-01 -2.735834260e-01 4.78 -2.603463874e-01 -2.603463874e-01 4.80 -2.473125328e-01 -2.473125328e-01 4.82 -2.345238251e-01 -2.345238251e-01 4.84 -2.220250368e-01 -2.220250368e-01 4.86 -2.098650690e-01 -2.098650690e-01 4.88 -1.980934283e-01 -1.980934283e-01 4.90 -1.867575717e-01 -1.867575717e-01 4.92 -1.759003927e-01 -1.759003927e-01 4.94 -1.655580578e-01 -1.655580578e-01 4.96 -1.557583668e-01 -1.557583668e-01 4.98 -1.465197431e-01 -1.465197431e-01 5.00 -1.378508854e-01 -1.378508854e-01 5.02 -1.297510378e-01 -1.297510378e-01 5.04 -1.222107793e-01 -1.222107793e-01 5.06 -1.152131929e-01 -1.152131929e-01 5.08 -1.087352687e-01 -1.087352687e-01 5.10 -1.027493930e-01 -1.027493930e-01 5.12 -9.722480568e-02 -9.722480568e-02 5.14 -9.212893633e-02 -9.212893633e-02 5.16 -8.742856177e-02 -8.742856177e-02 5.18 -8.309075494e-02 -8.309075494e-02 5.20 -7.908362056e-02 -7.908362056e-02 5.22 -7.537682872e-02 -7.537682872e-02 5.24 -7.194196922e-02 -7.194196922e-02 5.26 -6.875279328e-02 -6.875279328e-02 5.28 -6.578549554e-02 -6.578549554e-02 5.30 -6.301812442e-02 -6.301812442e-02 5.32 -6.043077832e-02 -6.043077832e-02 5.34 -5.800556692e-02 -5.800556692e-02 5.36 -5.572646009e-02 -5.572646009e-02 5.38 -5.357912278e-02 -5.357912278e-02 5.40 -5.155074691e-02 -5.155074691e-02 5.42 -4.962988587e-02 -4.962988587e-02 5.44 -4.780630000e-02 -4.780630000e-02 5.46 -4.607081454e-02 -4.607081454e-02 5.48 -4.441519113e-02 -4.441519113e-02 5.50 -4.283201363e-02 -4.283201363e-02 5.52 -4.131458778e-02 -4.131458778e-02 5.54 -3.985685376e-02 -3.985685376e-02 5.56 -3.845331041e-02 -3.845331041e-02 5.58 -3.709895003e-02 -3.709895003e-02 5.60 -3.578920268e-02 -3.578920268e-02 5.62 -3.451988857e-02 -3.451988857e-02 5.64 -3.328717904e-02 -3.328717904e-02 5.66 -3.208756415e-02 -3.208756415e-02 5.68 -3.091782625e-02 -3.091782625e-02 5.70 -2.977502028e-02 -2.977502028e-02 5.72 -2.865646008e-02 -2.865646008e-02 5.74 -2.755971019e-02 -2.755971019e-02 5.76 -2.648258315e-02 -2.648258315e-02 5.78 -2.542314164e-02 -2.542314164e-02 5.80 -2.437970517e-02 -2.437970517e-02 5.82 -2.335086045e-02 -2.335086045e-02 5.84 -2.233547482e-02 -2.233547482e-02 5.86 -2.133271129e-02 -2.133271129e-02 5.88 -2.034204407e-02 -2.034204407e-02 5.90 -1.936327281e-02 -1.936327281e-02 5.92 -1.839653366e-02 -1.839653366e-02 5.94 -1.744229432e-02 -1.744229432e-02 5.96 -1.650128903e-02 -1.650128903e-02 5.98 -1.557466950e-02 -1.557466950e-02 6.00 -1.466391859e-02 -1.466391859e-02