# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Ko-W-S-Yoon-E-Y-Jeon-J-B-Lee-Y--Au-Ti # implementation = 2022--Ko-W-S--Au-Ti--LAMMPS--ipr1 # composition = AuTi2 # 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 6.291366571e+02 0.86 5.940950014e+02 0.88 5.608577240e+02 0.90 5.293382524e+02 0.92 4.994538362e+02 0.94 4.711253989e+02 0.96 4.442773918e+02 0.98 4.188376546e+02 1.00 3.947372794e+02 1.02 3.719104789e+02 1.04 3.502944602e+02 1.06 3.298293013e+02 1.08 3.104578330e+02 1.10 2.921255245e+02 1.12 2.747803727e+02 1.14 2.583727960e+02 1.16 2.428555313e+02 1.18 2.281835353e+02 1.20 2.143138895e+02 1.22 2.012057076e+02 1.24 1.888200483e+02 1.26 1.771198293e+02 1.28 1.660697465e+02 1.30 1.556361950e+02 1.32 1.457871938e+02 1.34 1.364923132e+02 1.36 1.277226055e+02 1.38 1.194505377e+02 1.40 1.116499281e+02 1.42 1.042958842e+02 1.44 9.736474386e+01 1.46 9.083401902e+01 1.48 8.468234125e+01 1.50 7.888940997e+01 1.52 7.343594268e+01 1.54 6.830362735e+01 1.56 6.347507684e+01 1.58 5.893378529e+01 1.60 5.466408637e+01 1.62 5.065111336e+01 1.64 4.688076098e+01 1.66 4.333964888e+01 1.68 4.001508676e+01 1.70 3.689504103e+01 1.72 3.396810297e+01 1.74 3.122345832e+01 1.76 2.865085821e+01 1.78 2.624059144e+01 1.80 2.398345805e+01 1.82 2.187074402e+01 1.84 1.989419718e+01 1.86 1.804600427e+01 1.88 1.631876898e+01 1.90 1.470549109e+01 1.92 1.319954653e+01 1.94 1.179466842e+01 1.96 1.048492895e+01 1.98 9.264722218e+00 2.00 8.128747742e+00 2.02 7.071994894e+00 2.04 6.089728000e+00 2.06 5.177472181e+00 2.08 4.330999885e+00 2.10 3.546318056e+00 2.12 2.819655944e+00 2.14 2.147453497e+00 2.16 1.526350329e+00 2.18 9.531752319e-01 2.20 4.249362028e-01 2.22 -5.550423740e-02 2.24 -4.367588063e-01 2.26 -8.127183645e-01 2.28 -1.193026167e+00 2.30 -1.540780669e+00 2.32 -1.858086874e+00 2.34 -2.146927949e+00 2.36 -2.409171792e+00 2.38 -2.646577260e+00 2.40 -2.860800087e+00 2.42 -3.053398494e+00 2.44 -3.225838516e+00 2.46 -3.379499059e+00 2.48 -3.515676687e+00 2.50 -3.635590175e+00 2.52 -3.740384813e+00 2.54 -3.831136496e+00 2.56 -3.908855595e+00 2.58 -3.974490628e+00 2.60 -4.028931738e+00 2.62 -4.073013983e+00 2.64 -4.107520464e+00 2.66 -4.133185273e+00 2.68 -4.150696291e+00 2.70 -4.160673803e+00 2.72 -4.153637604e+00 2.74 -4.075021455e+00 2.76 -3.991683311e+00 2.78 -3.983774972e+00 2.80 -3.970797618e+00 2.82 -3.953186694e+00 2.84 -3.931349136e+00 2.86 -3.905665038e+00 2.88 -3.876489233e+00 2.90 -3.844152789e+00 2.92 -3.808964420e+00 2.94 -3.771211819e+00 2.96 -3.731162922e+00 2.98 -3.689067093e+00 3.00 -3.645156256e+00 3.02 -3.599645947e+00 3.04 -3.552736324e+00 3.06 -3.504613108e+00 3.08 -3.455448477e+00 3.10 -3.405401904e+00 3.12 -3.354620956e+00 3.14 -3.303242038e+00 3.16 -3.251391101e+00 3.18 -3.199184303e+00 3.20 -3.146728640e+00 3.22 -3.094122531e+00 3.24 -3.041456377e+00 3.26 -2.988813084e+00 3.28 -2.936268552e+00 3.30 -2.883892140e+00 3.32 -2.831747105e+00 3.34 -2.779891006e+00 3.36 -2.728376092e+00 3.38 -2.677249665e+00 3.40 -2.626554418e+00 3.42 -2.576328758e+00 3.44 -2.526607100e+00 3.46 -2.477420156e+00 3.48 -2.428795193e+00 3.50 -2.380756287e+00 3.52 -2.333324548e+00 3.54 -2.286518345e+00 3.56 -2.240353507e+00 3.58 -2.194843512e+00 3.60 -2.149999673e+00 3.62 -2.105831298e+00 3.64 -2.062345850e+00 3.66 -2.019549096e+00 3.68 -1.977445239e+00 3.70 -1.936037049e+00 3.72 -1.895325984e+00 3.74 -1.855312298e+00 3.76 -1.815995146e+00 3.78 -1.777372685e+00 3.80 -1.739442156e+00 3.82 -1.702047794e+00 3.84 -1.651819911e+00 3.86 -1.523369677e+00 3.88 -1.238521599e+00 3.90 -1.090899725e+00 3.92 -1.068334814e+00 3.94 -1.046181058e+00 3.96 -1.024434498e+00 3.98 -1.003090897e+00 4.00 -9.821457716e-01 4.02 -9.615944249e-01 4.04 -9.414319721e-01 4.06 -9.216533680e-01 4.08 -9.022534299e-01 4.10 -8.832268600e-01 4.12 -8.645682648e-01 4.14 -8.462721741e-01 4.16 -8.283330570e-01 4.18 -8.107453377e-01 4.20 -7.935034091e-01 4.22 -7.766016459e-01 4.24 -7.600344154e-01 4.26 -7.437960888e-01 4.28 -7.278810499e-01 4.30 -7.122837038e-01 4.32 -6.969984848e-01 4.34 -6.820198630e-01 4.36 -6.673423504e-01 4.38 -6.529605066e-01 4.40 -6.388689432e-01 4.42 -6.238730706e-01 4.44 -5.929192882e-01 4.46 -5.049555820e-01 4.48 -2.929406562e-01 4.50 -1.967390887e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 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