# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = FKNa2 # 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 2022-05-24 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 2.104403847e+03 2.104403847e+03 1.22 nan nan 1.24 1.506076563e+03 1.506076563e+03 1.26 1.281565666e+03 1.281565666e+03 1.28 1.094723431e+03 1.094723431e+03 1.30 9.387635456e+02 9.387635456e+02 1.32 8.081406104e+02 8.081406104e+02 1.34 6.983206557e+02 6.983206557e+02 1.36 6.057135104e+02 6.057135104e+02 1.38 5.271828556e+02 5.271828556e+02 1.40 4.605254834e+02 4.605254834e+02 1.42 4.036950222e+02 4.036950222e+02 1.44 3.550948050e+02 3.550948050e+02 1.46 3.134153745e+02 3.134153745e+02 1.48 2.775768261e+02 2.775768261e+02 1.50 2.466622803e+02 2.466622803e+02 1.52 2.198498203e+02 2.198498203e+02 1.54 1.965040369e+02 1.965040369e+02 1.56 1.761861677e+02 1.761861677e+02 1.58 1.584431232e+02 1.584431232e+02 1.60 1.428892114e+02 1.428892114e+02 1.62 1.292171478e+02 1.292171478e+02 1.64 1.171602425e+02 1.171602425e+02 1.66 1.064852191e+02 1.064852191e+02 1.68 9.700969648e+01 9.700969648e+01 1.70 8.857384303e+01 8.857384303e+01 1.72 8.104493560e+01 8.104493560e+01 1.74 7.429701803e+01 7.429701803e+01 1.76 6.823106688e+01 6.823106688e+01 1.78 6.277256040e+01 6.277256040e+01 1.80 5.784652154e+01 5.784652154e+01 1.82 5.339054112e+01 5.339054112e+01 1.84 4.934275770e+01 4.934275770e+01 1.86 4.566165334e+01 4.566165334e+01 1.88 4.230812073e+01 4.230812073e+01 1.90 3.923639057e+01 3.923639057e+01 1.92 3.642588415e+01 3.642588415e+01 1.94 3.384854699e+01 3.384854699e+01 1.96 3.148020822e+01 3.148020822e+01 1.98 2.929916130e+01 2.929916130e+01 2.00 2.728570340e+01 2.728570340e+01 2.02 2.542457743e+01 2.542457743e+01 2.04 2.370116957e+01 2.370116957e+01 2.06 2.210250218e+01 2.210250218e+01 2.08 2.061653791e+01 2.061653791e+01 2.10 1.922596533e+01 1.922596533e+01 2.12 1.793194034e+01 1.793194034e+01 2.14 1.672573932e+01 1.672573932e+01 2.16 1.560033288e+01 1.560033288e+01 2.18 1.454904165e+01 1.454904165e+01 2.20 1.356603186e+01 1.356603186e+01 2.22 1.264600377e+01 1.264600377e+01 2.24 1.178422858e+01 1.178422858e+01 2.26 1.097626163e+01 1.097626163e+01 2.28 1.021824088e+01 1.021824088e+01 2.30 9.506660261e+00 9.506660261e+00 2.32 8.838674086e+00 8.838674086e+00 2.34 8.211739554e+00 8.211739554e+00 2.36 7.622473767e+00 7.622473767e+00 2.38 7.069070535e+00 7.069070535e+00 2.40 6.550033914e+00 6.550033914e+00 2.42 6.063305334e+00 6.063305334e+00 2.44 5.606993404e+00 5.606993404e+00 2.46 5.179352410e+00 5.179352410e+00 2.48 4.778691965e+00 4.778691965e+00 2.50 4.402964631e+00 4.402964631e+00 2.52 4.051097560e+00 4.051097560e+00 2.54 3.722257992e+00 3.722257992e+00 2.56 3.415188487e+00 3.415188487e+00 2.58 3.128644633e+00 3.128644633e+00 2.60 2.861451604e+00 2.861451604e+00 2.62 2.612421031e+00 2.612421031e+00 2.64 2.380601029e+00 2.380601029e+00 2.66 2.164984630e+00 2.164984630e+00 2.68 1.964609544e+00 1.964609544e+00 2.70 1.778285349e+00 1.778285349e+00 2.72 1.605420126e+00 1.605420126e+00 2.74 1.445245996e+00 1.445245996e+00 2.76 1.296942688e+00 1.296942688e+00 2.78 1.159729976e+00 1.159729976e+00 2.80 1.032487349e+00 1.032487349e+00 2.82 9.146212070e-01 9.146212070e-01 2.84 8.058611909e-01 8.058611909e-01 2.86 7.055492082e-01 7.055492082e-01 2.88 6.130653002e-01 6.130653002e-01 2.90 5.278231039e-01 5.278231039e-01 2.92 4.492679978e-01 4.492679978e-01 2.94 3.768809862e-01 3.768809862e-01 2.96 3.101751767e-01 3.101751767e-01 2.98 2.486948378e-01 2.486948378e-01 3.00 1.920025271e-01 1.920025271e-01 3.02 1.396967831e-01 1.396967831e-01 3.04 9.141377977e-02 9.141377977e-02 3.06 4.681491385e-02 4.681491385e-02 3.08 5.584649730e-03 5.584649730e-03 3.10 -3.253838891e-02 -3.253838891e-02 3.12 -6.782328453e-02 -6.782328453e-02 3.14 -1.005159553e-01 -1.005159553e-01 3.16 -1.308405142e-01 -1.308405142e-01 3.18 -1.590006429e-01 -1.590006429e-01 3.20 -1.851809698e-01 -1.851809698e-01 3.22 -2.095481787e-01 -2.095481787e-01 3.24 -2.323015224e-01 -2.323015224e-01 3.26 -2.535866508e-01 -2.535866508e-01 3.28 -2.735461461e-01 -2.735461461e-01 3.30 -2.921730310e-01 -2.921730310e-01 3.32 -3.095711284e-01 -3.095711284e-01 3.34 -3.258331683e-01 -3.258331683e-01 3.36 -3.410419158e-01 -3.410419158e-01 3.38 -3.552712151e-01 -3.552712151e-01 3.40 -3.685869473e-01 -3.685869473e-01 3.42 -3.810477509e-01 -3.810477509e-01 3.44 -3.927062014e-01 -3.927062014e-01 3.46 -4.036092939e-01 -4.036092939e-01 3.48 -4.137989515e-01 -4.137989515e-01 3.50 -4.233126931e-01 -4.233126931e-01 3.52 -4.321841283e-01 -4.321841283e-01 3.54 -4.406103308e-01 -4.406103308e-01 3.56 -4.485156996e-01 -4.485156996e-01 3.58 -4.558052467e-01 -4.558052467e-01 3.60 -4.625109996e-01 -4.625109996e-01 3.62 -4.686922853e-01 -4.686922853e-01 3.64 -4.743378111e-01 -4.743378111e-01 3.66 -4.794694198e-01 -4.794694198e-01 3.68 -4.841087904e-01 -4.841087904e-01 3.70 -4.883991437e-01 -4.883991437e-01 3.72 -4.922016739e-01 -4.922016739e-01 3.74 -4.955351645e-01 -4.955351645e-01 3.76 -4.984161212e-01 -4.984161212e-01 3.78 -5.008590799e-01 -5.008590799e-01 3.80 -5.028770563e-01 -5.028770563e-01 3.82 -5.044818061e-01 -5.044818061e-01 3.84 -5.056840638e-01 -5.056840638e-01 3.86 -5.064937606e-01 -5.064937606e-01 3.88 -5.069202215e-01 -5.069202215e-01 3.90 -5.069723415e-01 -5.069723415e-01 3.92 -5.066587421e-01 -5.066587421e-01 3.94 -5.059879080e-01 -5.059879080e-01 3.96 -5.049909438e-01 -5.049909438e-01 3.98 -5.037466516e-01 -5.037466516e-01 4.00 -5.021900659e-01 -5.021900659e-01 4.02 -5.004329343e-01 -5.004329343e-01 4.04 -4.983152333e-01 -4.983152333e-01 4.06 -4.958533560e-01 -4.958533560e-01 4.08 -4.930631524e-01 -4.930631524e-01 4.10 -4.899600265e-01 -4.899600265e-01 4.12 -4.865590160e-01 -4.865590160e-01 4.14 -4.828748555e-01 -4.828748555e-01 4.16 -4.789220247e-01 -4.789220247e-01 4.18 -4.747147819e-01 -4.747147819e-01 4.20 -4.702671865e-01 -4.702671865e-01 4.22 -4.655931084e-01 -4.655931084e-01 4.24 -4.607062302e-01 -4.607062302e-01 4.26 -4.556200398e-01 -4.556200398e-01 4.28 -4.503478172e-01 -4.503478172e-01 4.30 -4.449026159e-01 -4.449026159e-01 4.32 -4.393036860e-01 -4.393036860e-01 4.34 -4.336058354e-01 -4.336058354e-01 4.36 -4.277615872e-01 -4.277615872e-01 4.38 -4.217845759e-01 -4.217845759e-01 4.40 -4.156878514e-01 -4.156878514e-01 4.42 -4.094838763e-01 -4.094838763e-01 4.44 -4.031845255e-01 -4.031845255e-01 4.46 -3.968010870e-01 -3.968010870e-01 4.48 -3.903442633e-01 -3.903442633e-01 4.50 -3.838265803e-01 -3.838265803e-01 4.52 -3.774463736e-01 -3.774463736e-01 4.54 -3.709991947e-01 -3.709991947e-01 4.56 -3.644934299e-01 -3.644934299e-01 4.58 -3.579393682e-01 -3.579393682e-01 4.60 -3.513464207e-01 -3.513464207e-01 4.62 -3.447232905e-01 -3.447232905e-01 4.64 -3.380780079e-01 -3.380780079e-01 4.66 -3.314179641e-01 -3.314179641e-01 4.68 -3.247499465e-01 -3.247499465e-01 4.70 -3.180801753e-01 -3.180801753e-01 4.72 -3.114143413e-01 -3.114143413e-01 4.74 -3.047576443e-01 -3.047576443e-01 4.76 -2.981148324e-01 -2.981148324e-01 4.78 -2.914902412e-01 -2.914902412e-01 4.80 -2.848878332e-01 -2.848878332e-01 4.82 -2.783112364e-01 -2.783112364e-01 4.84 -2.717637581e-01 -2.717637581e-01 4.86 -2.652485070e-01 -2.652485070e-01 4.88 -2.587683368e-01 -2.587683368e-01 4.90 -2.523259150e-01 -2.523259150e-01 4.92 -2.459237564e-01 -2.459237564e-01 4.94 -2.395642542e-01 -2.395642542e-01 4.96 -2.332497094e-01 -2.332497094e-01 4.98 -2.269823573e-01 -2.269823573e-01 5.00 -2.207643917e-01 -2.207643917e-01 5.02 -2.145979865e-01 -2.145979865e-01 5.04 -2.084853147e-01 -2.084853147e-01 5.06 -2.024285640e-01 -2.024285640e-01 5.08 -1.964299496e-01 -1.964299496e-01 5.10 -1.904917250e-01 -1.904917250e-01 5.12 -1.846161888e-01 -1.846161888e-01 5.14 -1.788056890e-01 -1.788056890e-01 5.16 -1.730626253e-01 -1.730626253e-01 5.18 -1.673894477e-01 -1.673894477e-01 5.20 -1.617886535e-01 -1.617886535e-01 5.22 -1.562627817e-01 -1.562627817e-01 5.24 -1.508144051e-01 -1.508144051e-01 5.26 -1.454462495e-01 -1.454462495e-01 5.28 -1.401607782e-01 -1.401607782e-01 5.30 -1.349605915e-01 -1.349605915e-01 5.32 -1.298482921e-01 -1.298482921e-01 5.34 -1.248264536e-01 -1.248264536e-01 5.36 -1.198976051e-01 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