# 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 = PdTaZr2 # 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 4.255884678e+02 4.255884678e+02 1.30 3.965051888e+02 3.965051888e+02 1.32 3.694840553e+02 3.694840553e+02 1.34 3.443620708e+02 3.443620708e+02 1.36 3.209900968e+02 3.209900968e+02 1.38 2.992318666e+02 2.992318666e+02 1.40 2.789633277e+02 2.789633277e+02 1.42 2.600723565e+02 2.600723565e+02 1.44 2.424584150e+02 2.424584150e+02 1.46 2.260311824e+02 2.260311824e+02 1.48 2.107082847e+02 2.107082847e+02 1.50 1.964132320e+02 1.964132320e+02 1.52 1.830741981e+02 1.830741981e+02 1.54 1.706233222e+02 1.706233222e+02 1.56 1.589965229e+02 1.589965229e+02 1.58 1.481335419e+02 1.481335419e+02 1.60 1.379782480e+02 1.379782480e+02 1.62 1.284789470e+02 1.284789470e+02 1.64 1.195886631e+02 1.195886631e+02 1.66 1.112650532e+02 1.112650532e+02 1.68 1.034700168e+02 1.034700168e+02 1.70 9.616905835e+01 9.616905835e+01 1.72 8.933048149e+01 8.933048149e+01 1.74 8.292466691e+01 8.292466691e+01 1.76 7.692363165e+01 7.692363165e+01 1.78 7.130090685e+01 7.130090685e+01 1.80 6.603159222e+01 6.603159222e+01 1.82 6.109239123e+01 6.109239123e+01 1.84 5.646165800e+01 5.646165800e+01 1.86 5.211943820e+01 5.211943820e+01 1.88 4.804738593e+01 4.804738593e+01 1.90 4.422856687e+01 4.422856687e+01 1.92 4.064723713e+01 4.064723713e+01 1.94 3.728859784e+01 3.728859784e+01 1.96 3.413869122e+01 3.413869122e+01 1.98 3.118432333e+01 3.118432333e+01 2.00 2.841366922e+01 2.841366922e+01 2.02 2.581851162e+01 2.581851162e+01 2.04 2.338935939e+01 2.338935939e+01 2.06 2.112488973e+01 2.112488973e+01 2.08 1.901647527e+01 1.901647527e+01 2.10 1.705366979e+01 1.705366979e+01 2.12 1.522680717e+01 1.522680717e+01 2.14 1.352692048e+01 1.352692048e+01 2.16 1.194565722e+01 1.194565722e+01 2.18 1.047520902e+01 1.047520902e+01 2.20 9.108281870e+00 9.108281870e+00 2.22 7.838056771e+00 7.838056771e+00 2.24 6.658166729e+00 6.658166729e+00 2.26 5.562680143e+00 5.562680143e+00 2.28 4.546072761e+00 4.546072761e+00 2.30 3.603228960e+00 3.603228960e+00 2.32 2.729393139e+00 2.729393139e+00 2.34 1.920127178e+00 1.920127178e+00 2.36 1.171262803e+00 1.171262803e+00 2.38 4.788611824e-01 4.788611824e-01 2.40 -1.608130441e-01 -1.608130441e-01 2.42 -7.513125652e-01 -7.513125652e-01 2.44 -1.296006127e+00 -1.296006127e+00 2.46 -1.798084401e+00 -1.798084401e+00 2.48 -2.260551508e+00 -2.260551508e+00 2.50 -2.686214190e+00 -2.686214190e+00 2.52 -3.077671513e+00 -3.077671513e+00 2.54 -3.437309493e+00 -3.437309493e+00 2.56 -3.767302994e+00 -3.767302994e+00 2.58 -4.069625537e+00 -4.069625537e+00 2.60 -4.346066778e+00 -4.346066778e+00 2.62 -4.598254211e+00 -4.598254211e+00 2.64 -4.827687897e+00 -4.827687897e+00 2.66 -5.035752871e+00 -5.035752871e+00 2.68 -5.223749793e+00 -5.223749793e+00 2.70 -5.392907826e+00 -5.392907826e+00 2.72 -5.544394074e+00 -5.544394074e+00 2.74 -5.679317759e+00 -5.679317759e+00 2.76 -5.798730437e+00 -5.798730437e+00 2.78 -5.903621646e+00 -5.903621646e+00 2.80 -5.994915896e+00 -5.994915896e+00 2.82 -6.073414768e+00 -6.073414768e+00 2.84 -6.140067979e+00 -6.140067979e+00 2.86 -6.195669647e+00 -6.195669647e+00 2.88 -6.240883625e+00 -6.240883625e+00 2.90 -6.276354333e+00 -6.276354333e+00 2.92 -6.302708287e+00 -6.302708287e+00 2.94 -6.320553363e+00 -6.320553363e+00 2.96 -6.330475769e+00 -6.330475769e+00 2.98 -6.333035406e+00 -6.333035406e+00 3.00 -6.328745754e+00 -6.328745754e+00 3.02 -6.317879195e+00 -6.317879195e+00 3.04 -6.300504344e+00 -6.300504344e+00 3.06 -6.276722686e+00 -6.276722686e+00 3.08 -6.246653744e+00 -6.246653744e+00 3.10 -6.210445252e+00 -6.210445252e+00 3.12 -6.168262430e+00 -6.168262430e+00 3.14 -6.120302873e+00 -6.120302873e+00 3.16 -6.066806848e+00 -6.066806848e+00 3.18 -6.008318250e+00 -6.008318250e+00 3.20 -5.945031957e+00 -5.945031957e+00 3.22 -5.877078601e+00 -5.877078601e+00 3.24 -5.804639057e+00 -5.804639057e+00 3.26 -5.727947120e+00 -5.727947120e+00 3.28 -5.647291017e+00 -5.647291017e+00 3.30 -5.563011049e+00 -5.563011049e+00 3.32 -5.475495512e+00 -5.475495512e+00 3.34 -5.385203628e+00 -5.385203628e+00 3.36 -5.292616521e+00 -5.292616521e+00 3.38 -5.198184331e+00 -5.198184331e+00 3.40 -5.102306998e+00 -5.102306998e+00 3.42 -5.005329195e+00 -5.005329195e+00 3.44 -4.907527073e+00 -4.907527073e+00 3.46 -4.809117399e+00 -4.809117399e+00 3.48 -4.710262401e+00 -4.710262401e+00 3.50 -4.611078530e+00 -4.611078530e+00 3.52 -4.511645709e+00 -4.511645709e+00 3.54 -4.412016109e+00 -4.412016109e+00 3.56 -4.312222035e+00 -4.312222035e+00 3.58 -4.212282920e+00 -4.212282920e+00 3.60 -4.112211616e+00 -4.112211616e+00 3.62 -4.012020202e+00 -4.012020202e+00 3.64 -3.911725537e+00 -3.911725537e+00 3.66 -3.811354689e+00 -3.811354689e+00 3.68 -3.710950264e+00 -3.710950264e+00 3.70 -3.610575541e+00 -3.610575541e+00 3.72 -3.510319212e+00 -3.510319212e+00 3.74 -3.410299399e+00 -3.410299399e+00 3.76 -3.310666519e+00 -3.310666519e+00 3.78 -3.211604493e+00 -3.211604493e+00 3.80 -3.113329787e+00 -3.113329787e+00 3.82 -3.016087785e+00 -3.016087785e+00 3.84 -2.920146212e+00 -2.920146212e+00 3.86 -2.825785605e+00 -2.825785605e+00 3.88 -2.733287327e+00 -2.733287327e+00 3.90 -2.642920111e+00 -2.642920111e+00 3.92 -2.554923221e+00 -2.554923221e+00 3.94 -2.469508904e+00 -2.469508904e+00 3.96 -2.386831322e+00 -2.386831322e+00 3.98 -2.306997953e+00 -2.306997953e+00 4.00 -2.230065344e+00 -2.230065344e+00 4.02 -2.156042955e+00 -2.156042955e+00 4.04 -2.084899854e+00 -2.084899854e+00 4.06 -2.016572962e+00 -2.016572962e+00 4.08 -1.950975619e+00 -1.950975619e+00 4.10 -1.887996965e+00 -1.887996965e+00 4.12 -1.827544410e+00 -1.827544410e+00 4.14 -1.769492250e+00 -1.769492250e+00 4.16 -1.713725025e+00 -1.713725025e+00 4.18 -1.660129187e+00 -1.660129187e+00 4.20 -1.608594325e+00 -1.608594325e+00 4.22 -1.559013706e+00 -1.559013706e+00 4.24 -1.511284439e+00 -1.511284439e+00 4.26 -1.465307480e+00 -1.465307480e+00 4.28 -1.420987636e+00 -1.420987636e+00 4.30 -1.378233613e+00 -1.378233613e+00 4.32 -1.336958135e+00 -1.336958135e+00 4.34 -1.297078088e+00 -1.297078088e+00 4.36 -1.258514661e+00 -1.258514661e+00 4.38 -1.221193455e+00 -1.221193455e+00 4.40 -1.185044535e+00 -1.185044535e+00 4.42 -1.150002419e+00 -1.150002419e+00 4.44 -1.116006019e+00 -1.116006019e+00 4.46 -1.082998553e+00 -1.082998553e+00 4.48 -1.050927439e+00 -1.050927439e+00 4.50 -1.019744201e+00 -1.019744201e+00 4.52 -9.894044095e-01 -9.894044095e-01 4.54 -9.598676530e-01 -9.598676530e-01 4.56 -9.310975627e-01 -9.310975627e-01 4.58 -9.030618762e-01 -9.030618762e-01 4.60 -8.757325295e-01 -8.757325295e-01 4.62 -8.490857540e-01 -8.490857540e-01 4.64 -8.231021447e-01 -8.231021447e-01 4.66 -7.977666608e-01 -7.977666608e-01 4.68 -7.730685165e-01 -7.730685165e-01 4.70 -7.490009222e-01 -7.490009222e-01 4.72 -7.255606484e-01 -7.255606484e-01 4.74 -7.027473993e-01 -7.027473993e-01 4.76 -6.805630088e-01 -6.805630088e-01 4.78 -6.590104948e-01 -6.590104948e-01 4.80 -6.380868632e-01 -6.380868632e-01 4.82 -6.178078148e-01 -6.178078148e-01 4.84 -5.981664538e-01 -5.981664538e-01 4.86 -5.791607225e-01 -5.791607225e-01 4.88 -5.607854031e-01 -5.607854031e-01 4.90 -5.430318085e-01 -5.430318085e-01 4.92 -5.258877269e-01 -5.258877269e-01 4.94 -5.093375959e-01 -5.093375959e-01 4.96 -4.933628594e-01 -4.933628594e-01 4.98 -4.779424525e-01 -4.779424525e-01 5.00 -4.630533540e-01 -4.630533540e-01 5.02 -4.486711559e-01 -4.486711559e-01 5.04 -4.347706062e-01 -4.347706062e-01 5.06 -4.213260985e-01 -4.213260985e-01 5.08 -4.083120922e-01 -4.083120922e-01 5.10 -3.957034585e-01 -3.957034585e-01 5.12 -3.834757583e-01 -3.834757583e-01 5.14 -3.716054624e-01 -3.716054624e-01 5.16 -3.600701272e-01 -3.600701272e-01 5.18 -3.488485419e-01 -3.488485419e-01 5.20 -3.379208624e-01 -3.379208624e-01 5.22 -3.272687429e-01 -3.272687429e-01 5.24 -3.168754764e-01 -3.168754764e-01 5.26 -3.067261482e-01 -3.067261482e-01 5.28 -2.968078024e-01 -2.968078024e-01 5.30 -2.871096173e-01 -2.871096173e-01 5.32 -2.776230747e-01 -2.776230747e-01 5.34 -2.683421086e-01 -2.683421086e-01 5.36 -2.592632060e-01 -2.592632060e-01 5.38 -2.503854367e-01 -2.503854367e-01 5.40 -2.417103827e-01 -2.417103827e-01 5.42 -2.332419457e-01 -2.332419457e-01 5.44 -2.249860191e-01 -2.249860191e-01 5.46 -2.169500236e-01 -2.169500236e-01 5.48 -2.091423236e-01 -2.091423236e-01 5.50 -2.015715571e-01 -2.015715571e-01 5.52 -1.942459298e-01 -1.942459298e-01 5.54 -1.871725286e-01 -1.871725286e-01 5.56 -1.803567134e-01 -1.803567134e-01 5.58 -1.738016371e-01 -1.738016371e-01 5.60 -1.675077257e-01 -1.675077257e-01 5.62 -1.614727895e-01 -1.614727895e-01 5.64 -1.556923980e-01 -1.556923980e-01 5.66 -1.501596050e-01 -1.501596050e-01 5.68 -1.448652610e-01 -1.448652610e-01 5.70 -1.397984041e-01 -1.397984041e-01 5.72 -1.349466825e-01 -1.349466825e-01 5.74 -1.302967725e-01 -1.302967725e-01 5.76 -1.258347647e-01 -1.258347647e-01 5.78 -1.215465005e-01 -1.215465005e-01 5.80 -1.174178503e-01 -1.174178503e-01 5.82 -1.134349316e-01 -1.134349316e-01 5.84 -1.095842707e-01 -1.095842707e-01 5.86 -1.058529171e-01 -1.058529171e-01 5.88 -1.022285176e-01 -1.022285176e-01 5.90 -9.869936233e-02 -9.869936233e-02 5.92 -9.525441163e-02 -9.525441163e-02 5.94 -9.188331246e-02 -9.188331246e-02 5.96 -8.857641311e-02 -8.857641311e-02 5.98 -8.532478201e-02 -8.532478201e-02 6.00 -8.212023622e-02 -8.212023622e-02