# 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 = MgSc2 # 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 1.603797223e+02 0.92 1.533269998e+02 0.94 1.465555754e+02 0.96 1.400549123e+02 0.98 1.338148504e+02 1.00 1.278255933e+02 1.02 1.220776955e+02 1.04 1.165620505e+02 1.06 1.112698787e+02 1.08 1.061927160e+02 1.10 1.013224033e+02 1.12 9.665107558e+01 1.14 9.217115182e+01 1.16 8.787532505e+01 1.18 8.375655293e+01 1.20 7.980804852e+01 1.22 7.602327143e+01 1.24 7.239591919e+01 1.26 6.891991902e+01 1.28 6.558941981e+01 1.30 6.239878436e+01 1.32 5.934258195e+01 1.34 5.641558110e+01 1.36 5.361274259e+01 1.38 5.092921271e+01 1.40 4.836031680e+01 1.42 4.590155288e+01 1.44 4.354858565e+01 1.46 4.129724056e+01 1.48 3.914349816e+01 1.50 3.708348859e+01 1.52 3.511348635e+01 1.54 3.322990509e+01 1.56 3.142929273e+01 1.58 2.970832670e+01 1.60 2.806380924e+01 1.62 2.649266305e+01 1.64 2.499192690e+01 1.66 2.355875153e+01 1.68 2.219039561e+01 1.70 2.088422186e+01 1.72 1.963769331e+01 1.74 1.844836971e+01 1.76 1.731390400e+01 1.78 1.623203894e+01 1.80 1.520060388e+01 1.82 1.421751162e+01 1.84 1.328075533e+01 1.86 1.238840567e+01 1.88 1.153860795e+01 1.90 1.072957938e+01 1.92 9.959606450e+00 1.94 9.227042395e+00 1.96 8.530304729e+00 1.98 7.867872878e+00 2.00 7.238285897e+00 2.02 6.640140268e+00 2.04 6.072087764e+00 2.06 5.532833402e+00 2.08 5.021133463e+00 2.10 4.535793578e+00 2.12 4.075666883e+00 2.14 3.639652248e+00 2.16 3.226692558e+00 2.18 2.835773058e+00 2.20 2.465919761e+00 2.22 2.116197908e+00 2.24 1.785710488e+00 2.26 1.473596803e+00 2.28 1.179031095e+00 2.30 9.012212143e-01 2.32 6.394073365e-01 2.34 3.928607314e-01 2.36 1.608825713e-01 2.38 -5.719721771e-02 2.40 -2.620210590e-01 2.42 -4.542047919e-01 2.44 -6.343386989e-01 2.46 -8.030969950e-01 2.48 -9.697756482e-01 2.50 -1.153149653e+00 2.52 -1.291502832e+00 2.54 -1.420323394e+00 2.56 -1.540068601e+00 2.58 -1.651176521e+00 2.60 -1.754066771e+00 2.62 -1.849141231e+00 2.64 -1.936784729e+00 2.66 -2.017365707e+00 2.68 -2.091236859e+00 2.70 -2.158735750e+00 2.72 -2.220185409e+00 2.74 -2.275894900e+00 2.76 -2.326159875e+00 2.78 -2.371263103e+00 2.80 -2.411474987e+00 2.82 -2.447054050e+00 2.84 -2.478247416e+00 2.86 -2.505291263e+00 2.88 -2.528411263e+00 2.90 -2.547823009e+00 2.92 -2.563732420e+00 2.94 -2.576336133e+00 2.96 -2.585821884e+00 2.98 -2.592368868e+00 3.00 -2.596148091e+00 3.02 -2.597322705e+00 3.04 -2.596048332e+00 3.06 -2.592473376e+00 3.08 -2.586739322e+00 3.10 -2.578981025e+00 3.12 -2.569326982e+00 3.14 -2.557899606e+00 3.16 -2.544815476e+00 3.18 -2.530185583e+00 3.20 -2.514115571e+00 3.22 -2.496705959e+00 3.24 -2.478052362e+00 3.26 -2.458245700e+00 3.28 -2.437372400e+00 3.30 -2.415514587e+00 3.32 -2.392750275e+00 3.34 -2.369153540e+00 3.36 -2.344794694e+00 3.38 -2.319740450e+00 3.40 -2.294054079e+00 3.42 -2.267795563e+00 3.44 -2.241021737e+00 3.46 -2.213786432e+00 3.48 -2.186140611e+00 3.50 -2.158132491e+00 3.52 -2.129807673e+00 3.54 -2.101209256e+00 3.56 -2.072377952e+00 3.58 -2.043352196e+00 3.60 -2.014168249e+00 3.62 -1.984860299e+00 3.64 -1.955460555e+00 3.66 -1.925999342e+00 3.68 -1.896505188e+00 3.70 -1.867004905e+00 3.72 -1.837523678e+00 3.74 -1.808085133e+00 3.76 -1.778711419e+00 3.78 -1.749423275e+00 3.80 -1.720240100e+00 3.82 -1.691180018e+00 3.84 -1.662259938e+00 3.86 -1.633495619e+00 3.88 -1.604901724e+00 3.90 -1.576491872e+00 3.92 -1.548278697e+00 3.94 -1.520273894e+00 3.96 -1.492488268e+00 3.98 -1.464931780e+00 4.00 -1.437613590e+00 4.02 -1.410542100e+00 4.04 -1.383724996e+00 4.06 -1.357169282e+00 4.08 -1.330881321e+00 4.10 -1.304866867e+00 4.12 -1.279131101e+00 4.14 -1.253678661e+00 4.16 -1.228513674e+00 4.18 -1.203639784e+00 4.20 -1.179060182e+00 4.22 -1.154777630e+00 4.24 -1.130794487e+00 4.26 -1.106097569e+00 4.28 -1.059706553e+00 4.30 -9.250666150e-01 4.32 -6.507224541e-01 4.34 -5.686276542e-01 4.36 -5.561474290e-01 4.38 -5.438974419e-01 4.40 -5.318761838e-01 4.42 -5.200819364e-01 4.44 -5.085127877e-01 4.46 -4.971666475e-01 4.48 -4.860412612e-01 4.50 -4.751342246e-01 4.52 -4.644429968e-01 4.54 -4.539649137e-01 4.56 -4.436972005e-01 4.58 -4.336369838e-01 4.60 -4.237813035e-01 4.62 -4.141271234e-01 4.64 -4.046713427e-01 4.66 -3.954108053e-01 4.68 -3.863423103e-01 4.70 -3.774626205e-01 4.72 -3.687684716e-01 4.74 -3.602565803e-01 4.76 -3.519236519e-01 4.78 -3.437663875e-01 4.80 -3.357814913e-01 4.82 -3.279656764e-01 4.84 -3.203156706e-01 4.86 -3.128282223e-01 4.88 -3.055001051e-01 4.90 -2.983281224e-01 4.92 -2.905450801e-01 4.94 -2.726047951e-01 4.96 -2.210820985e-01 4.98 -1.128815521e-01 5.00 -3.932792272e-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