# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Ackland-G-J-Vitek-V--Cu-Ag-Au # implementation = 1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1 # composition = AgAu2 # 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 2023-05-12 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 4.446686410e+02 0.82 4.096330109e+02 0.84 3.780127149e+02 0.86 3.492429801e+02 0.88 3.229331157e+02 0.90 2.989029029e+02 0.92 2.769727861e+02 0.94 2.569099047e+02 0.96 2.385275397e+02 0.98 2.217103079e+02 1.00 2.063528758e+02 1.02 1.922693170e+02 1.04 1.792297672e+02 1.06 1.670644375e+02 1.08 1.556833727e+02 1.10 1.451169750e+02 1.12 1.353489581e+02 1.14 1.263138947e+02 1.16 1.179293750e+02 1.18 1.101108974e+02 1.20 1.028014979e+02 1.22 9.595153878e+01 1.24 8.953731994e+01 1.26 8.351730430e+01 1.28 7.786398221e+01 1.30 7.257642322e+01 1.32 6.762921794e+01 1.34 6.298763783e+01 1.36 5.864612617e+01 1.38 5.459512449e+01 1.40 5.080471870e+01 1.42 4.725428796e+01 1.44 4.393620019e+01 1.46 4.084857864e+01 1.48 3.798072709e+01 1.50 3.531406695e+01 1.52 3.283007719e+01 1.54 3.051050697e+01 1.56 2.833983526e+01 1.58 2.630483462e+01 1.60 2.439207900e+01 1.62 2.258699592e+01 1.64 2.088444514e+01 1.66 1.929301006e+01 1.68 1.782072941e+01 1.70 1.646014727e+01 1.72 1.519507138e+01 1.74 1.400926844e+01 1.76 1.288658698e+01 1.78 1.181227284e+01 1.80 1.078522118e+01 1.82 9.812530100e+00 1.84 8.901453024e+00 1.86 8.051142386e+00 1.88 7.256482045e+00 1.90 6.512262242e+00 1.92 5.813292541e+00 1.94 5.154415564e+00 1.96 4.531451317e+00 1.98 3.941954639e+00 2.00 3.384738148e+00 2.02 2.860705714e+00 2.04 2.371054544e+00 2.06 1.916357013e+00 2.08 1.494663287e+00 2.10 1.103416128e+00 2.12 7.400978086e-01 2.14 4.022210348e-01 2.16 8.727564076e-02 2.18 -2.071683296e-01 2.20 -4.826532382e-01 2.22 -7.403297184e-01 2.24 -9.813409091e-01 2.26 -1.206824967e+00 2.28 -1.417914637e+00 2.30 -1.615349615e+00 2.32 -1.798401855e+00 2.34 -1.965990753e+00 2.36 -2.117043970e+00 2.38 -2.251283686e+00 2.40 -2.369792680e+00 2.42 -2.473551840e+00 2.44 -2.563785878e+00 2.46 -2.641718649e+00 2.48 -2.708570364e+00 2.50 -2.765556831e+00 2.52 -2.813753010e+00 2.54 -2.853894534e+00 2.56 -2.886668911e+00 2.58 -2.912761056e+00 2.60 -2.932852749e+00 2.62 -2.947622043e+00 2.64 -2.957742605e+00 2.66 -2.963882989e+00 2.68 -2.966705816e+00 2.70 -2.966866889e+00 2.72 -2.965014211e+00 2.74 -2.961786921e+00 2.76 -2.957814132e+00 2.78 -2.953713680e+00 2.80 -2.950071462e+00 2.82 -2.946591468e+00 2.84 -2.941648704e+00 2.86 -2.933484002e+00 2.88 -2.920329072e+00 2.90 -2.900595262e+00 2.92 -2.874200622e+00 2.94 -2.841845244e+00 2.96 -2.804226972e+00 2.98 -2.762027636e+00 3.00 -2.715911325e+00 3.02 -2.666522480e+00 3.04 -2.614483776e+00 3.06 -2.560393685e+00 3.08 -2.504758876e+00 3.10 -2.447814936e+00 3.12 -2.389723593e+00 3.14 -2.330645916e+00 3.16 -2.270742193e+00 3.18 -2.210171517e+00 3.20 -2.149091303e+00 3.22 -2.087656741e+00 3.24 -2.026020171e+00 3.26 -1.964330398e+00 3.28 -1.902731948e+00 3.30 -1.841364268e+00 3.32 -1.780360903e+00 3.34 -1.719848647e+00 3.36 -1.659946718e+00 3.38 -1.600765945e+00 3.40 -1.542408039e+00 3.42 -1.484964906e+00 3.44 -1.428518076e+00 3.46 -1.373138196e+00 3.48 -1.318881627e+00 3.50 -1.265729499e+00 3.52 -1.213589613e+00 3.54 -1.162356746e+00 3.56 -1.112000531e+00 3.58 -1.062595334e+00 3.60 -1.014223718e+00 3.62 -9.669699136e-01 3.64 -9.209195716e-01 3.66 -8.761598949e-01 3.68 -8.327790468e-01 3.70 -7.908660008e-01 3.72 -7.505099215e-01 3.74 -7.117992985e-01 3.76 -6.748208513e-01 3.78 -6.396579845e-01 3.80 -6.063886344e-01 3.82 -5.750846656e-01 3.84 -5.458068213e-01 3.86 -5.185997384e-01 3.88 -4.934990402e-01 3.90 -4.705045686e-01 3.92 -4.496098878e-01 3.94 -4.307630475e-01 3.96 -4.138663943e-01 3.98 -3.987268811e-01 4.00 -3.848980373e-01 4.02 -3.718386861e-01 4.04 -3.595623763e-01 4.06 -3.479441466e-01 4.08 -3.367740520e-01 4.10 -3.260104740e-01 4.12 -3.149132298e-01 4.14 -3.027709290e-01 4.16 -2.889665024e-01 4.18 -2.735579059e-01 4.20 -2.568088665e-01 4.22 -2.390606735e-01 4.24 -2.204553111e-01 4.26 -2.009025823e-01 4.28 -1.804973298e-01 4.30 -1.594741280e-01 4.32 -1.381222332e-01 4.34 -1.171023501e-01 4.36 -9.722615091e-02 4.38 -7.898831352e-02 4.40 -6.265720404e-02 4.42 -4.834087503e-02 4.44 -3.603887729e-02 4.46 -2.568301584e-02 4.48 -1.716945383e-02 4.50 -1.038493418e-02 4.52 -5.232889998e-03 4.54 -1.677499800e-03 4.56 -2.848074498e-08 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00