# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Ahn-H-H-Hur-J-Xu-G-Ko-W-S--Mg-Sc # implementation = 2026--Ahn-H-H--Mg-Sc--LAMMPS--ipr1 # composition = Mg2Sc # 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 2026-08-31 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 1.886326482e+02 0.92 1.793722749e+02 0.94 1.705433416e+02 0.96 1.621262464e+02 0.98 1.541022643e+02 1.00 1.464535089e+02 1.02 1.391628948e+02 1.04 1.322141026e+02 1.06 1.255915449e+02 1.08 1.192803334e+02 1.10 1.132662486e+02 1.12 1.075357095e+02 1.14 1.020757457e+02 1.16 9.687397005e+01 1.18 9.191855269e+01 1.20 8.719819644e+01 1.22 8.270211294e+01 1.24 7.842000012e+01 1.26 7.434202047e+01 1.28 7.045878035e+01 1.30 6.676131027e+01 1.32 6.324104588e+01 1.34 5.988980999e+01 1.36 5.669979524e+01 1.38 5.366354759e+01 1.40 5.077395056e+01 1.42 4.802421013e+01 1.44 4.540784032e+01 1.46 4.291864944e+01 1.48 4.055072691e+01 1.50 3.829843063e+01 1.52 3.615637505e+01 1.54 3.411941957e+01 1.56 3.218265765e+01 1.58 3.034140626e+01 1.60 2.859119585e+01 1.62 2.692776079e+01 1.64 2.534703022e+01 1.66 2.384511923e+01 1.68 2.241832059e+01 1.70 2.106309669e+01 1.72 1.977607195e+01 1.74 1.855402547e+01 1.76 1.739388412e+01 1.78 1.629271584e+01 1.80 1.524772329e+01 1.82 1.425623775e+01 1.84 1.331571335e+01 1.86 1.242372149e+01 1.88 1.157794554e+01 1.90 1.077617577e+01 1.92 1.001630453e+01 1.94 9.296321628e+00 1.96 8.614309879e+00 1.98 7.968440921e+00 2.00 7.356971167e+00 2.02 6.778237965e+00 2.04 6.230655913e+00 2.06 5.712713351e+00 2.08 5.222969006e+00 2.10 4.760048786e+00 2.12 4.322642718e+00 2.14 3.909502029e+00 2.16 3.519436350e+00 2.18 3.151311054e+00 2.20 2.804044704e+00 2.22 2.476606626e+00 2.24 2.168014586e+00 2.26 1.877332571e+00 2.28 1.603668672e+00 2.30 1.346173063e+00 2.32 1.104036067e+00 2.34 8.764863164e-01 2.36 6.627889913e-01 2.38 4.622441375e-01 2.40 2.741850641e-01 2.42 9.797681022e-02 2.44 -6.698531790e-02 2.46 -2.212786190e-01 2.48 -3.655580781e-01 2.50 -5.004712604e-01 2.52 -6.259336058e-01 2.54 -7.427657326e-01 2.56 -8.514179361e-01 2.58 -9.523187813e-01 2.60 -1.045876111e+00 2.62 -1.132478009e+00 2.64 -1.212493714e+00 2.66 -1.286274500e+00 2.68 -1.354154512e+00 2.70 -1.416451563e+00 2.72 -1.473467894e+00 2.74 -1.525490901e+00 2.76 -1.572793834e+00 2.78 -1.615636447e+00 2.80 -1.654265641e+00 2.82 -1.688916058e+00 2.84 -1.719810658e+00 2.86 -1.747161266e+00 2.88 -1.771169099e+00 2.90 -1.792025257e+00 2.92 -1.809911205e+00 2.94 -1.824999225e+00 2.96 -1.837452846e+00 2.98 -1.847427260e+00 3.00 -1.855069715e+00 3.02 -1.860519889e+00 3.04 -1.863910249e+00 3.06 -1.865366394e+00 3.08 -1.865007379e+00 3.10 -1.862946024e+00 3.12 -1.859289217e+00 3.14 -1.854138188e+00 3.16 -1.847588787e+00 3.18 -1.839731735e+00 3.20 -1.830652874e+00 3.22 -1.820433401e+00 3.24 -1.809150087e+00 3.26 -1.796875499e+00 3.28 -1.783678198e+00 3.30 -1.769622936e+00 3.32 -1.754770844e+00 3.34 -1.739179607e+00 3.36 -1.722903641e+00 3.38 -1.705994249e+00 3.40 -1.688499786e+00 3.42 -1.670465803e+00 3.44 -1.651935196e+00 3.46 -1.632948344e+00 3.48 -1.613543242e+00 3.50 -1.593755632e+00 3.52 -1.573619128e+00 3.54 -1.553165336e+00 3.56 -1.532423972e+00 3.58 -1.511422975e+00 3.60 -1.490188621e+00 3.62 -1.468745627e+00 3.64 -1.447117260e+00 3.66 -1.425325439e+00 3.68 -1.403390838e+00 3.70 -1.381332984e+00 3.72 -1.359170357e+00 3.74 -1.336920484e+00 3.76 -1.314600039e+00 3.78 -1.292224930e+00 3.80 -1.269810396e+00 3.82 -1.247371097e+00 3.84 -1.224921199e+00 3.86 -1.202474466e+00 3.88 -1.180044336e+00 3.90 -1.157644008e+00 3.92 -1.135286519e+00 3.94 -1.112984811e+00 3.96 -1.090751803e+00 3.98 -1.068600453e+00 4.00 -1.046543811e+00 4.02 -1.024595067e+00 4.04 -1.002767589e+00 4.06 -9.810749526e-01 4.08 -9.595309577e-01 4.10 -9.381496358e-01 4.12 -9.169452435e-01 4.14 -8.959322434e-01 4.16 -8.751252706e-01 4.18 -8.545390868e-01 4.20 -8.341885191e-01 4.22 -8.140883864e-01 4.24 -7.942534121e-01 4.26 -7.742772900e-01 4.28 -7.457693777e-01 4.30 -6.890244822e-01 4.32 -6.287180779e-01 4.34 -6.108461094e-01 4.36 -5.992779731e-01 4.38 -5.878828529e-01 4.40 -5.766585137e-01 4.42 -5.656028797e-01 4.44 -5.547140228e-01 4.46 -5.439901479e-01 4.48 -5.334295777e-01 4.50 -5.230307356e-01 4.52 -5.127921294e-01 4.54 -5.027123348e-01 4.56 -4.927899797e-01 4.58 -4.830237299e-01 4.60 -4.734122754e-01 4.62 -4.639543195e-01 4.64 -4.546485678e-01 4.66 -4.454937203e-01 4.68 -4.364884644e-01 4.70 -4.276314694e-01 4.72 -4.189213825e-01 4.74 -4.103568259e-01 4.76 -4.019363955e-01 4.78 -3.936586594e-01 4.80 -3.855221590e-01 4.82 -3.775254084e-01 4.84 -3.696668967e-01 4.86 -3.619450888e-01 4.88 -3.543584274e-01 4.90 -3.469053351e-01 4.92 -3.387278730e-01 4.94 -3.190732966e-01 4.96 -2.610861475e-01 4.98 -1.360890338e-01 5.00 -4.943135981e-24 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