# 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 = Au2Ti # 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 9.905551780e+02 0.86 9.258861154e+02 0.88 8.653436080e+02 0.90 8.086672670e+02 0.92 7.556130016e+02 0.94 7.059520073e+02 0.96 6.594698165e+02 0.98 6.159654074e+02 1.00 5.752503680e+02 1.02 5.371481109e+02 1.04 5.014931370e+02 1.06 4.681303450e+02 1.08 4.369143826e+02 1.10 4.077090381e+02 1.12 3.803866703e+02 1.14 3.548276729e+02 1.16 3.309199722e+02 1.18 3.085585562e+02 1.20 2.876450329e+02 1.22 2.680872155e+02 1.24 2.497987345e+02 1.26 2.326986723e+02 1.28 2.167112219e+02 1.30 2.017653664e+02 1.32 1.877945781e+02 1.34 1.747365370e+02 1.36 1.625328663e+02 1.38 1.511288844e+02 1.40 1.404733731e+02 1.42 1.305183596e+02 1.44 1.212189118e+02 1.46 1.125329477e+02 1.48 1.044210553e+02 1.50 9.684632460e+01 1.52 8.977418995e+01 1.54 8.317228219e+01 1.56 7.701029003e+01 1.58 7.125983029e+01 1.60 6.589432613e+01 1.62 6.088889298e+01 1.64 5.622023161e+01 1.66 5.186652797e+01 1.68 4.780735925e+01 1.70 4.402360587e+01 1.72 4.049736905e+01 1.74 3.721189350e+01 1.76 3.415149501e+01 1.78 3.130149259e+01 1.80 2.864814492e+01 1.82 2.617859069e+01 1.84 2.388079289e+01 1.86 2.174348640e+01 1.88 1.975612904e+01 1.90 1.790885566e+01 1.92 1.619243547e+01 1.94 1.459823792e+01 1.96 1.311816916e+01 1.98 1.174466921e+01 2.00 1.047066877e+01 2.02 9.289550725e+00 2.04 8.195125316e+00 2.06 7.181602850e+00 2.08 6.243568213e+00 2.10 5.375956959e+00 2.12 4.574032931e+00 2.14 3.833367294e+00 2.16 3.149818891e+00 2.18 2.519515851e+00 2.20 1.938838363e+00 2.22 1.404402541e+00 2.24 9.130453098e-01 2.26 4.618102569e-01 2.28 4.793437737e-02 2.30 -3.311643367e-01 2.32 -6.778985178e-01 2.34 -9.945223083e-01 2.36 -1.283141550e+00 2.38 -1.545723329e+00 2.40 -1.784104907e+00 2.42 -2.000002094e+00 2.44 -2.195017075e+00 2.46 -2.370645750e+00 2.48 -2.528284597e+00 2.50 -2.669237100e+00 2.52 -2.794719770e+00 2.54 -2.905867776e+00 2.56 -3.003740222e+00 2.58 -3.089325079e+00 2.60 -3.163543813e+00 2.62 -3.227255702e+00 2.64 -3.281261893e+00 2.66 -3.326309184e+00 2.68 -3.363093576e+00 2.70 -3.392261754e+00 2.72 -3.413651183e+00 2.74 -3.423705905e+00 2.76 -3.428041327e+00 2.78 -3.432908359e+00 2.80 -3.432776823e+00 2.82 -3.428069208e+00 2.84 -3.419178520e+00 2.86 -3.406470227e+00 2.88 -3.390284083e+00 2.90 -3.370935829e+00 2.92 -3.348718786e+00 2.94 -3.323905345e+00 2.96 -3.296748362e+00 2.98 -3.267482459e+00 3.00 -3.236325245e+00 3.02 -3.203478452e+00 3.04 -3.169129005e+00 3.06 -3.133450018e+00 3.08 -3.096601721e+00 3.10 -3.058732335e+00 3.12 -3.019978884e+00 3.14 -2.980467956e+00 3.16 -2.940316415e+00 3.18 -2.899632063e+00 3.20 -2.858514264e+00 3.22 -2.817054521e+00 3.24 -2.775337020e+00 3.26 -2.733439136e+00 3.28 -2.691431904e+00 3.30 -2.649380462e+00 3.32 -2.607344466e+00 3.34 -2.565378469e+00 3.36 -2.523532285e+00 3.38 -2.481851324e+00 3.40 -2.440376905e+00 3.42 -2.399146546e+00 3.44 -2.358194240e+00 3.46 -2.317550708e+00 3.48 -2.277243638e+00 3.50 -2.237297903e+00 3.52 -2.197735770e+00 3.54 -2.158577092e+00 3.56 -2.119839489e+00 3.58 -2.081538511e+00 3.60 -2.043687798e+00 3.62 -2.006299225e+00 3.64 -1.969383034e+00 3.66 -1.932947964e+00 3.68 -1.897001363e+00 3.70 -1.861549305e+00 3.72 -1.826596685e+00 3.74 -1.792147314e+00 3.76 -1.758204011e+00 3.78 -1.724768681e+00 3.80 -1.691842394e+00 3.82 -1.659409078e+00 3.84 -1.626032540e+00 3.86 -1.585114262e+00 3.88 -1.530021368e+00 3.90 -1.482283771e+00 3.92 -1.453589692e+00 3.94 -1.425372254e+00 3.96 -1.397628551e+00 3.98 -1.370355280e+00 4.00 -1.343548773e+00 4.02 -1.317205035e+00 4.04 -1.291319784e+00 4.06 -1.265888476e+00 4.08 -1.240906338e+00 4.10 -1.216368396e+00 4.12 -1.192269497e+00 4.14 -1.168604334e+00 4.16 -1.145367469e+00 4.18 -1.122553349e+00 4.20 -1.100156327e+00 4.22 -1.078170677e+00 4.24 -1.056590613e+00 4.26 -1.035410297e+00 4.28 -1.014623856e+00 4.30 -9.942253940e-01 4.32 -9.742090009e-01 4.34 -9.545687629e-01 4.36 -9.352987719e-01 4.38 -9.163931330e-01 4.40 -8.978459725e-01 4.42 -8.777714825e-01 4.44 -8.323834929e-01 4.46 -6.989812802e-01 4.48 -3.901916410e-01 4.50 -2.170001670e-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