# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti # implementation = 2022--Fereidonnejad-R--Al-Ti--LAMMPS--ipr1 # composition = Al2Ti # 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 2022-10-04 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 1.146850156e+02 0.90 1.089766668e+02 0.92 1.035270725e+02 0.94 9.832473521e+01 0.96 9.335867289e+01 0.98 8.861839562e+01 1.00 8.409388311e+01 1.02 7.977556331e+01 1.04 7.565429197e+01 1.06 7.172133319e+01 1.08 6.796834082e+01 1.10 6.438734077e+01 1.12 6.097071412e+01 1.14 5.771118100e+01 1.16 5.460178522e+01 1.18 5.163587962e+01 1.20 4.880711210e+01 1.22 4.610941225e+01 1.24 4.353697867e+01 1.26 4.108426678e+01 1.28 3.874597731e+01 1.30 3.651704518e+01 1.32 3.439262902e+01 1.34 3.236810108e+01 1.36 3.043903766e+01 1.38 2.860120993e+01 1.40 2.685057522e+01 1.42 2.518326867e+01 1.44 2.359559529e+01 1.46 2.208402234e+01 1.48 2.064517213e+01 1.50 1.927581507e+01 1.52 1.797286308e+01 1.54 1.673336333e+01 1.56 1.555449215e+01 1.58 1.443354937e+01 1.60 1.336795281e+01 1.62 1.235523305e+01 1.64 1.139302843e+01 1.66 1.047908032e+01 1.68 9.611228513e+00 1.70 8.787406951e+00 1.72 8.005639518e+00 1.74 7.264036107e+00 1.76 6.560788834e+00 1.78 5.894168421e+00 1.80 5.262520755e+00 1.82 4.664263584e+00 1.84 4.097883378e+00 1.86 3.561932319e+00 1.88 3.055025430e+00 1.90 2.575837836e+00 1.92 2.123102142e+00 1.94 1.695605928e+00 1.96 1.292189359e+00 1.98 9.117429025e-01 2.00 5.532051405e-01 2.02 2.155606873e-01 2.04 -1.021618072e-01 2.06 -4.008915618e-01 2.08 -6.815174845e-01 2.10 -9.448899150e-01 2.12 -1.191822286e+00 2.14 -1.423092717e+00 2.16 -1.639445529e+00 2.18 -1.841592706e+00 2.20 -2.030215278e+00 2.22 -2.205964651e+00 2.24 -2.369463879e+00 2.26 -2.521308881e+00 2.28 -2.662069597e+00 2.30 -2.792291102e+00 2.32 -2.912494670e+00 2.34 -3.023178790e+00 2.36 -3.124820537e+00 2.38 -3.217903805e+00 2.40 -3.302893883e+00 2.42 -3.380058292e+00 2.44 -3.449886789e+00 2.46 -3.512760131e+00 2.48 -3.569042272e+00 2.50 -3.619081075e+00 2.52 -3.663208993e+00 2.54 -3.701743728e+00 2.56 -3.734988851e+00 2.58 -3.763234402e+00 2.60 -3.786757462e+00 2.62 -3.805822701e+00 2.64 -3.820682904e+00 2.66 -3.831579472e+00 2.68 -3.838742901e+00 2.70 -3.842393246e+00 2.72 -3.842740560e+00 2.74 -3.839985311e+00 2.76 -3.834318795e+00 2.78 -3.825923513e+00 2.80 -3.814973548e+00 2.82 -3.801635089e+00 2.84 -3.786073165e+00 2.86 -3.768452928e+00 2.88 -3.748931249e+00 2.90 -3.727656537e+00 2.92 -3.704769151e+00 2.94 -3.680401790e+00 2.96 -3.654679868e+00 2.98 -3.627721866e+00 3.00 -3.599639671e+00 3.02 -3.570538896e+00 3.04 -3.540519187e+00 3.06 -3.509674508e+00 3.08 -3.478093425e+00 3.10 -3.445859360e+00 3.12 -3.413050843e+00 3.14 -3.379741752e+00 3.16 -3.346001532e+00 3.18 -3.311895412e+00 3.20 -3.277484605e+00 3.22 -3.242826501e+00 3.24 -3.207974849e+00 3.26 -3.172979929e+00 3.28 -3.137888716e+00 3.30 -3.102745034e+00 3.32 -3.067589701e+00 3.34 -3.032460672e+00 3.36 -2.997393166e+00 3.38 -2.962419790e+00 3.40 -2.927570661e+00 3.42 -2.892873509e+00 3.44 -2.858353790e+00 3.46 -2.824034780e+00 3.48 -2.789937672e+00 3.50 -2.756081662e+00 3.52 -2.722484036e+00 3.54 -2.689160251e+00 3.56 -2.656124008e+00 3.58 -2.623387330e+00 3.60 -2.590960631e+00 3.62 -2.558852781e+00 3.64 -2.527071177e+00 3.66 -2.495621804e+00 3.68 -2.464509299e+00 3.70 -2.433737014e+00 3.72 -2.403307078e+00 3.74 -2.373220459e+00 3.76 -2.343477030e+00 3.78 -2.314075625e+00 3.80 -2.285014114e+00 3.82 -2.256289461e+00 3.84 -2.227897798e+00 3.86 -2.199834493e+00 3.88 -2.172094222e+00 3.90 -2.144671041e+00 3.92 -2.117558467e+00 3.94 -2.090749551e+00 3.96 -2.064236961e+00 3.98 -2.038013056e+00 4.00 -2.012069972e+00 4.02 -1.986399702e+00 4.04 -1.960994170e+00 4.06 -1.935845317e+00 4.08 -1.910952740e+00 4.10 -1.886876558e+00 4.12 -1.864450495e+00 4.14 -1.828306494e+00 4.16 -1.774552595e+00 4.18 -1.748849657e+00 4.20 -1.723404388e+00 4.22 -1.698218671e+00 4.24 -1.673294120e+00 4.26 -1.648632090e+00 4.28 -1.624233685e+00 4.30 -1.600099771e+00 4.32 -1.576230984e+00 4.34 -1.552627740e+00 4.36 -1.529290250e+00 4.38 -1.506218525e+00 4.40 -1.483412389e+00 4.42 -1.460871493e+00 4.44 -1.438595321e+00 4.46 -1.416583201e+00 4.48 -1.394834319e+00 4.50 -1.373347723e+00 4.52 -1.352122336e+00 4.54 -1.331156965e+00 4.56 -1.310450308e+00 4.58 -1.290000964e+00 4.60 -1.269807439e+00 4.62 -1.249868156e+00 4.64 -1.230181461e+00 4.66 -1.210745627e+00 4.68 -1.191558868e+00 4.70 -1.172619335e+00 4.72 -1.151567437e+00 4.74 -1.098235019e+00 4.76 -9.308549946e-01 4.78 -5.278206577e-01 4.80 -3.080342453e-22 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