# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = Al2Au # 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 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 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 1.574194345e+02 0.98 1.467319666e+02 1.00 1.371366404e+02 1.02 1.284856575e+02 1.04 1.206849285e+02 1.06 1.136616407e+02 1.08 1.073272347e+02 1.10 1.016135845e+02 1.12 9.601672785e+01 1.14 9.099011365e+01 1.16 8.621402397e+01 1.18 8.169737952e+01 1.20 7.744483688e+01 1.22 7.346697388e+01 1.24 6.979375284e+01 1.26 6.642735429e+01 1.28 6.344983804e+01 1.30 6.080452353e+01 1.32 5.846059422e+01 1.34 5.638249560e+01 1.36 5.454544517e+01 1.38 5.293094557e+01 1.40 5.151865347e+01 1.42 5.028018514e+01 1.44 4.918896593e+01 1.46 4.822302018e+01 1.48 4.737551322e+01 1.50 4.664009101e+01 1.52 4.599994958e+01 1.54 4.543227613e+01 1.56 4.489878913e+01 1.58 4.438131498e+01 1.60 4.392319596e+01 1.62 4.348818447e+01 1.64 4.308032018e+01 1.66 4.270327424e+01 1.68 4.235616845e+01 1.70 4.203708716e+01 1.72 4.173984302e+01 1.74 4.145912535e+01 1.76 4.119467621e+01 1.78 4.094856799e+01 1.80 3.840055724e+01 1.82 3.375455181e+01 1.84 2.998651541e+01 1.86 2.689342070e+01 1.88 2.430920586e+01 1.90 2.211950352e+01 1.92 1.867201198e+01 1.94 1.458172596e+01 1.96 1.118432587e+01 1.98 8.383999989e+00 2.00 6.073869595e+00 2.02 4.179252431e+00 2.04 2.642766379e+00 2.06 1.410062677e+00 2.08 4.325244622e-01 2.10 -3.282826278e-01 2.12 -9.201581653e-01 2.14 -1.388514605e+00 2.16 -1.768565407e+00 2.18 -2.085586292e+00 2.20 -2.357349536e+00 2.22 -2.588858485e+00 2.24 -2.786591877e+00 2.26 -2.957633422e+00 2.28 -3.080314429e+00 2.30 -3.174427025e+00 2.32 -3.258650175e+00 2.34 -3.333302654e+00 2.36 -3.399388605e+00 2.38 -3.458124869e+00 2.40 -3.517125416e+00 2.42 -3.563009697e+00 2.44 -3.600038671e+00 2.46 -3.630524026e+00 2.48 -3.655503806e+00 2.50 -3.675795789e+00 2.52 -3.691413389e+00 2.54 -3.702419115e+00 2.56 -3.708863277e+00 2.58 -3.710807494e+00 2.60 -3.708556672e+00 2.62 -3.702463856e+00 2.64 -3.692945450e+00 2.66 -3.680372916e+00 2.68 -3.664968432e+00 2.70 -3.646963781e+00 2.72 -3.626620031e+00 2.74 -3.604186903e+00 2.76 -3.580080409e+00 2.78 -3.554848006e+00 2.80 -3.528874184e+00 2.82 -3.502258178e+00 2.84 -3.474867084e+00 2.86 -3.446395522e+00 2.88 -3.416471082e+00 2.90 -3.384893693e+00 2.92 -3.351941110e+00 2.94 -3.305867644e+00 2.96 -3.245252962e+00 2.98 -3.182403915e+00 3.00 -3.118166983e+00 3.02 -3.053341169e+00 3.04 -2.988420854e+00 3.06 -2.923893387e+00 3.08 -2.860397630e+00 3.10 -2.798722015e+00 3.12 -2.738878407e+00 3.14 -2.680551592e+00 3.16 -2.623477867e+00 3.18 -2.567304101e+00 3.20 -2.511581832e+00 3.22 -2.455793639e+00 3.24 -2.399366084e+00 3.26 -2.343727574e+00 3.28 -2.290118042e+00 3.30 -2.238495603e+00 3.32 -2.188787372e+00 3.34 -2.140860823e+00 3.36 -2.094488327e+00 3.38 -2.049416067e+00 3.40 -2.005375637e+00 3.42 -1.962073749e+00 3.44 -1.919198925e+00 3.46 -1.876616680e+00 3.48 -1.834511818e+00 3.50 -1.793113174e+00 3.52 -1.752674470e+00 3.54 -1.713143355e+00 3.56 -1.673517256e+00 3.58 -1.632896968e+00 3.60 -1.591011965e+00 3.62 -1.548503158e+00 3.64 -1.506281696e+00 3.66 -1.464750292e+00 3.68 -1.424282978e+00 3.70 -1.385028244e+00 3.72 -1.346904952e+00 3.74 -1.309588509e+00 3.76 -1.272519161e+00 3.78 -1.234842676e+00 3.80 -1.195568844e+00 3.82 -1.156593491e+00 3.84 -1.119871715e+00 3.86 -1.085701756e+00 3.88 -1.054150131e+00 3.90 -1.025504480e+00 3.92 -9.994838649e-01 3.94 -9.762901810e-01 3.96 -9.555248764e-01 3.98 -9.372843901e-01 4.00 -9.211286907e-01 4.02 -9.069514402e-01 4.04 -8.946012365e-01 4.06 -8.836787662e-01 4.08 -8.739360605e-01 4.10 -8.651478098e-01 4.12 -8.570395526e-01 4.14 -8.493818525e-01 4.16 -8.421330998e-01 4.18 -8.352188317e-01 4.20 -8.285959432e-01 4.22 -8.222885916e-01 4.24 -8.162888784e-01 4.26 -8.105740075e-01 4.28 -8.051240068e-01 4.30 -7.999210660e-01 4.32 -7.949409387e-01 4.34 -7.901517445e-01 4.36 -7.855361478e-01 4.38 -7.811834881e-01 4.40 -7.772165059e-01 4.42 -7.737517175e-01 4.44 -7.708755961e-01 4.46 -7.685796956e-01 4.48 -7.668365042e-01 4.50 -7.655925913e-01 4.52 -7.647771139e-01 4.54 -7.644462598e-01 4.56 -7.645866822e-01 4.58 -7.651552684e-01 4.60 -7.661642473e-01 4.62 -7.675985888e-01 4.64 -7.692116985e-01 4.66 -7.709806664e-01 4.68 -7.727247337e-01 4.70 -7.742466207e-01 4.72 -7.753477180e-01 4.74 -7.758263411e-01 4.76 -7.757209020e-01 4.78 -7.748573796e-01 4.80 -7.731122094e-01 4.82 -7.703870900e-01 4.84 -7.665180259e-01 4.86 -7.613871949e-01 4.88 -7.549532064e-01 4.90 -7.472080319e-01 4.92 -7.381286084e-01 4.94 -7.277052228e-01 4.96 -7.159409143e-01 4.98 -7.028490471e-01 5.00 -6.884565521e-01 5.02 -6.728133718e-01 5.04 -6.560649402e-01 5.06 -6.384272735e-01 5.08 -6.201263605e-01 5.10 -6.015337058e-01 5.12 -5.829764642e-01 5.14 -5.647692404e-01 5.16 -5.471371796e-01 5.18 -5.300815036e-01 5.20 -5.138836568e-01 5.22 -4.986868908e-01 5.24 -4.846951771e-01 5.26 -4.718274579e-01 5.28 -4.603004962e-01 5.30 -4.501979932e-01 5.32 -4.415909427e-01 5.34 -4.344114598e-01 5.36 -4.282491459e-01 5.38 -4.227787916e-01 5.40 -4.179104988e-01 5.42 -4.134159674e-01 5.44 -4.091098638e-01 5.46 -4.048020337e-01 5.48 -4.002363092e-01 5.50 -3.952187544e-01 5.52 -3.895865618e-01 5.54 -3.831372955e-01 5.56 -3.756558605e-01 5.58 -3.669371281e-01 5.60 -3.567529459e-01 5.62 -3.448178837e-01 5.64 -3.311013633e-01 5.66 -3.157814509e-01 5.68 -2.990033404e-01 5.70 -2.808806735e-01 5.72 -2.615174675e-01 5.74 -2.410227042e-01 5.76 -2.194351621e-01 5.78 -1.964312029e-01 5.80 -1.730117058e-01 5.82 -1.508338341e-01 5.84 -1.206567657e-01 5.86 -7.702712366e-02 5.88 -3.302780178e-02 5.90 6.497091386e-04 5.92 2.133373878e-02 5.94 3.209316177e-02 5.96 3.717531244e-02 5.98 3.972194418e-02 6.00 4.131460726e-02