# 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 = AuPbTa2 # 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 4.726862313e+02 4.726862313e+02 1.30 4.409389344e+02 4.409389344e+02 1.32 4.114668410e+02 4.114668410e+02 1.34 3.840951487e+02 3.840951487e+02 1.36 3.586530971e+02 3.586530971e+02 1.38 3.349780302e+02 3.349780302e+02 1.40 3.129198740e+02 3.129198740e+02 1.42 2.923436312e+02 2.923436312e+02 1.44 2.731297734e+02 2.731297734e+02 1.46 2.551733841e+02 2.551733841e+02 1.48 2.383828176e+02 2.383828176e+02 1.50 2.226781641e+02 2.226781641e+02 1.52 2.079892516e+02 2.079892516e+02 1.54 1.942529457e+02 1.942529457e+02 1.56 1.814101214e+02 1.814101214e+02 1.58 1.694033697e+02 1.694033697e+02 1.60 1.581761923e+02 1.581761923e+02 1.62 1.476735583e+02 1.476735583e+02 1.64 1.378430012e+02 1.378430012e+02 1.66 1.286355470e+02 1.286355470e+02 1.68 1.200061495e+02 1.200061495e+02 1.70 1.119136508e+02 1.119136508e+02 1.72 1.043204561e+02 1.043204561e+02 1.74 9.719207394e+01 9.719207394e+01 1.76 9.049664106e+01 9.049664106e+01 1.78 8.420447987e+01 8.420447987e+01 1.80 7.828773955e+01 7.828773955e+01 1.82 7.272019119e+01 7.272019119e+01 1.84 6.747722250e+01 6.747722250e+01 1.86 6.253599206e+01 6.253599206e+01 1.88 5.787731360e+01 5.787731360e+01 1.90 5.348993324e+01 5.348993324e+01 1.92 4.935797754e+01 4.935797754e+01 1.94 4.547367659e+01 4.547367659e+01 1.96 4.183771951e+01 4.183771951e+01 1.98 3.844017035e+01 3.844017035e+01 2.00 3.527056617e+01 3.527056617e+01 2.02 3.231876017e+01 3.231876017e+01 2.04 2.957429701e+01 2.957429701e+01 2.06 2.702605299e+01 2.702605299e+01 2.08 2.466220655e+01 2.466220655e+01 2.10 2.247048249e+01 2.247048249e+01 2.12 2.043855198e+01 2.043855198e+01 2.14 1.855443723e+01 1.855443723e+01 2.16 1.680682609e+01 1.680682609e+01 2.18 1.518525672e+01 1.518525672e+01 2.20 1.368017605e+01 1.368017605e+01 2.22 1.228291133e+01 1.228291133e+01 2.24 1.098558619e+01 1.098558619e+01 2.26 9.781012150e+00 9.781012150e+00 2.28 8.662577511e+00 8.662577511e+00 2.30 7.624142131e+00 7.624142131e+00 2.32 6.659955785e+00 6.659955785e+00 2.34 5.764608168e+00 5.764608168e+00 2.36 4.933005605e+00 4.933005605e+00 2.38 4.160377621e+00 4.160377621e+00 2.40 3.442298857e+00 3.442298857e+00 2.42 2.774713891e+00 2.774713891e+00 2.44 2.153950575e+00 2.153950575e+00 2.46 1.576716618e+00 1.576716618e+00 2.48 1.040075259e+00 1.040075259e+00 2.50 5.414042615e-01 5.414042615e-01 2.52 7.834491011e-02 7.834491011e-02 2.54 -3.512508478e-01 -3.512508478e-01 2.56 -7.493677408e-01 -7.493677408e-01 2.58 -1.117759223e+00 -1.117759223e+00 2.60 -1.458102745e+00 -1.458102745e+00 2.62 -1.772256614e+00 -1.772256614e+00 2.64 -2.061956144e+00 -2.061956144e+00 2.66 -2.328807381e+00 -2.328807381e+00 2.68 -2.574291634e+00 -2.574291634e+00 2.70 -2.799768599e+00 -2.799768599e+00 2.72 -3.006483261e+00 -3.006483261e+00 2.74 -3.195550294e+00 -3.195550294e+00 2.76 -3.367724093e+00 -3.367724093e+00 2.78 -3.523577107e+00 -3.523577107e+00 2.80 -3.663692972e+00 -3.663692972e+00 2.82 -3.788661244e+00 -3.788661244e+00 2.84 -3.899071626e+00 -3.899071626e+00 2.86 -3.995510714e+00 -3.995510714e+00 2.88 -4.078560325e+00 -4.078560325e+00 2.90 -4.148796712e+00 -4.148796712e+00 2.92 -4.206789994e+00 -4.206789994e+00 2.94 -4.253103293e+00 -4.253103293e+00 2.96 -4.288291301e+00 -4.288291301e+00 2.98 -4.312898281e+00 -4.312898281e+00 3.00 -4.327455688e+00 -4.327455688e+00 3.02 -4.332479765e+00 -4.332479765e+00 3.04 -4.328474727e+00 -4.328474727e+00 3.06 -4.315983864e+00 -4.315983864e+00 3.08 -4.295435774e+00 -4.295435774e+00 3.10 -4.267223131e+00 -4.267223131e+00 3.12 -4.231739198e+00 -4.231739198e+00 3.14 -4.189386476e+00 -4.189386476e+00 3.16 -4.140579030e+00 -4.140579030e+00 3.18 -4.085754853e+00 -4.085754853e+00 3.20 -4.025383561e+00 -4.025383561e+00 3.22 -3.959973498e+00 -3.959973498e+00 3.24 -3.890072826e+00 -3.890072826e+00 3.26 -3.816269454e+00 -3.816269454e+00 3.28 -3.739189811e+00 -3.739189811e+00 3.30 -3.659488001e+00 -3.659488001e+00 3.32 -3.577829311e+00 -3.577829311e+00 3.34 -3.494869443e+00 -3.494869443e+00 3.36 -3.411231384e+00 -3.411231384e+00 3.38 -3.327482396e+00 -3.327482396e+00 3.40 -3.244113661e+00 -3.244113661e+00 3.42 -3.161525351e+00 -3.161525351e+00 3.44 -3.080017325e+00 -3.080017325e+00 3.46 -2.999787620e+00 -2.999787620e+00 3.48 -2.920936902e+00 -2.920936902e+00 3.50 -2.843478177e+00 -2.843478177e+00 3.52 -2.767360610e+00 -2.767360610e+00 3.54 -2.692500244e+00 -2.692500244e+00 3.56 -2.618687805e+00 -2.618687805e+00 3.58 -2.545680809e+00 -2.545680809e+00 3.60 -2.473229595e+00 -2.473229595e+00 3.62 -2.401090640e+00 -2.401090640e+00 3.64 -2.329038916e+00 -2.329038916e+00 3.66 -2.256869062e+00 -2.256869062e+00 3.68 -2.184387511e+00 -2.184387511e+00 3.70 -2.111449244e+00 -2.111449244e+00 3.72 -2.037972170e+00 -2.037972170e+00 3.74 -1.963944669e+00 -1.963944669e+00 3.76 -1.889430533e+00 -1.889430533e+00 3.78 -1.814570429e+00 -1.814570429e+00 3.80 -1.739579103e+00 -1.739579103e+00 3.82 -1.664737875e+00 -1.664737875e+00 3.84 -1.590382474e+00 -1.590382474e+00 3.86 -1.516886814e+00 -1.516886814e+00 3.88 -1.444643895e+00 -1.444643895e+00 3.90 -1.374045422e+00 -1.374045422e+00 3.92 -1.305461621e+00 -1.305461621e+00 3.94 -1.239225094e+00 -1.239225094e+00 3.96 -1.175614662e+00 -1.175614662e+00 3.98 -1.114847619e+00 -1.114847619e+00 4.00 -1.057074869e+00 -1.057074869e+00 4.02 -1.002381077e+00 -1.002381077e+00 4.04 -9.507887433e-01 -9.507887433e-01 4.06 -9.022652158e-01 -9.022652158e-01 4.08 -8.567315883e-01 -8.567315883e-01 4.10 -8.140710762e-01 -8.140710762e-01 4.12 -7.741446754e-01 -7.741446754e-01 4.14 -7.367911500e-01 -7.367911500e-01 4.16 -7.018416555e-01 -7.018416555e-01 4.18 -6.691248993e-01 -6.691248993e-01 4.20 -6.384726386e-01 -6.384726386e-01 4.22 -6.097238188e-01 -6.097238188e-01 4.24 -5.827274360e-01 -5.827274360e-01 4.26 -5.573442513e-01 -5.573442513e-01 4.28 -5.334475118e-01 -5.334475118e-01 4.30 -5.109228494e-01 -5.109228494e-01 4.32 -4.896675404e-01 -4.896675404e-01 4.34 -4.695893207e-01 -4.695893207e-01 4.36 -4.506049473e-01 -4.506049473e-01 4.38 -4.326386879e-01 -4.326386879e-01 4.40 -4.156208952e-01 -4.156208952e-01 4.42 -3.994867775e-01 -3.994867775e-01 4.44 -3.841754327e-01 -3.841754327e-01 4.46 -3.696291814e-01 -3.696291814e-01 4.48 -3.557931571e-01 -3.557931571e-01 4.50 -3.426151003e-01 -3.426151003e-01 4.52 -3.300453109e-01 -3.300453109e-01 4.54 -3.180366903e-01 -3.180366903e-01 4.56 -3.065442110e-01 -3.065442110e-01 4.58 -2.955262337e-01 -2.955262337e-01 4.60 -2.849444328e-01 -2.849444328e-01 4.62 -2.747629828e-01 -2.747629828e-01 4.64 -2.649486743e-01 -2.649486743e-01 4.66 -2.554709542e-01 -2.554709542e-01 4.68 -2.463019194e-01 -2.463019194e-01 4.70 -2.374162903e-01 -2.374162903e-01 4.72 -2.287913830e-01 -2.287913830e-01 4.74 -2.204070933e-01 -2.204070933e-01 4.76 -2.122458985e-01 -2.122458985e-01 4.78 -2.042928772e-01 -2.042928772e-01 4.80 -1.965349446e-01 -1.965349446e-01 4.82 -1.889641995e-01 -1.889641995e-01 4.84 -1.815727564e-01 -1.815727564e-01 4.86 -1.743563413e-01 -1.743563413e-01 4.88 -1.673132652e-01 -1.673132652e-01 4.90 -1.604442698e-01 -1.604442698e-01 4.92 -1.537522797e-01 -1.537522797e-01 4.94 -1.472420550e-01 -1.472420550e-01 4.96 -1.409197467e-01 -1.409197467e-01 4.98 -1.347923726e-01 -1.347923726e-01 5.00 -1.288672422e-01 -1.288672422e-01 5.02 -1.231513701e-01 -1.231513701e-01 5.04 -1.176509219e-01 -1.176509219e-01 5.06 -1.123707370e-01 -1.123707370e-01 5.08 -1.073139639e-01 -1.073139639e-01 5.10 -1.024818323e-01 -1.024818323e-01 5.12 -9.787357146e-02 -9.787357146e-02 5.14 -9.348646569e-02 -9.348646569e-02 5.16 -8.931602624e-02 -8.931602624e-02 5.18 -8.535624898e-02 -8.535624898e-02 5.20 -8.159992179e-02 -8.159992179e-02 5.22 -7.803894718e-02 -7.803894718e-02 5.24 -7.466464992e-02 -7.466464992e-02 5.26 -7.146803497e-02 -7.146803497e-02 5.28 -6.843994251e-02 -6.843994251e-02 5.30 -6.557139486e-02 -6.557139486e-02 5.32 -6.285361781e-02 -6.285361781e-02 5.34 -6.027807579e-02 -6.027807579e-02 5.36 -5.783649852e-02 -5.783649852e-02 5.38 -5.552088435e-02 -5.552088435e-02 5.40 -5.332349048e-02 -5.332349048e-02 5.42 -5.123681886e-02 -5.123681886e-02 5.44 -4.925360593e-02 -4.925360593e-02 5.46 -4.736681747e-02 -4.736681747e-02 5.48 -4.556965018e-02 -4.556965018e-02 5.50 -4.385553930e-02 -4.385553930e-02 5.52 -4.221817053e-02 -4.221817053e-02 5.54 -4.065149380e-02 -4.065149380e-02 5.56 -3.914973708e-02 -3.914973708e-02 5.58 -3.770741823e-02 -3.770741823e-02 5.60 -3.631935411e-02 -3.631935411e-02 5.62 -3.498066608e-02 -3.498066608e-02 5.64 -3.368678344e-02 -3.368678344e-02 5.66 -3.243344313e-02 -3.243344313e-02 5.68 -3.121668781e-02 -3.121668781e-02 5.70 -3.003286331e-02 -3.003286331e-02 5.72 -2.887861637e-02 -2.887861637e-02 5.74 -2.775089347e-02 -2.775089347e-02 5.76 -2.664694146e-02 -2.664694146e-02 5.78 -2.556431061e-02 -2.556431061e-02 5.80 -2.450086018e-02 -2.450086018e-02 5.82 -2.345476651e-02 -2.345476651e-02 5.84 -2.242453323e-02 -2.242453323e-02 5.86 -2.140900276e-02 -2.140900276e-02 5.88 -2.040736790e-02 -2.040736790e-02 5.90 -1.941918228e-02 -1.941918228e-02 5.92 -1.844436769e-02 -1.844436769e-02 5.94 -1.748320393e-02 -1.748320393e-02 5.96 -1.653626430e-02 -1.653626430e-02 5.98 -1.560456312e-02 -1.560456312e-02 6.00 -1.468946239e-02 -1.468946239e-02