# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Guo-J-Ward-L-et-al--Li-Cl # implementation = 2021--Sivaraman-G--Li-Cl--LAMMPS--ipr1 # composition = 1723 # 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 2022-12-14 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 9.024588486e+01 1.14 8.545970913e+01 1.16 8.104543734e+01 1.18 7.694986990e+01 1.20 7.311223256e+01 1.22 6.941420162e+01 1.24 6.584465437e+01 1.26 6.237140324e+01 1.28 5.897425641e+01 1.30 5.571320703e+01 1.32 5.265239035e+01 1.34 4.974710319e+01 1.36 4.697766203e+01 1.38 4.434361512e+01 1.40 4.182044950e+01 1.42 3.943517354e+01 1.44 3.717212739e+01 1.46 3.501642956e+01 1.48 3.294719918e+01 1.50 3.094294997e+01 1.52 2.899010018e+01 1.54 2.713073564e+01 1.56 2.536985410e+01 1.58 2.367319661e+01 1.60 2.202692048e+01 1.62 2.043606497e+01 1.64 1.890216556e+01 1.66 1.743909878e+01 1.68 1.604627906e+01 1.70 1.474765650e+01 1.72 1.354469654e+01 1.74 1.243786409e+01 1.76 1.142457696e+01 1.78 1.048663730e+01 1.80 9.617313419e+00 1.82 8.802842045e+00 1.84 8.033576875e+00 1.86 7.292391944e+00 1.88 6.567220786e+00 1.90 5.855551080e+00 1.92 5.172076236e+00 1.94 4.537831706e+00 1.96 3.954370007e+00 1.98 3.427579405e+00 2.00 2.964401003e+00 2.02 2.555810305e+00 2.04 2.186299437e+00 2.06 1.846193751e+00 2.08 1.524797168e+00 2.10 1.215008149e+00 2.12 9.123847573e-01 2.14 6.147631471e-01 2.16 3.228859037e-01 2.18 4.030513116e-02 2.20 -2.278791256e-01 2.22 -4.779669734e-01 2.24 -7.102831056e-01 2.26 -9.190429445e-01 2.28 -1.102591757e+00 2.30 -1.258262985e+00 2.32 -1.388083621e+00 2.34 -1.493665462e+00 2.36 -1.575938554e+00 2.38 -1.637000372e+00 2.40 -1.688814987e+00 2.42 -1.738015006e+00 2.44 -1.788847337e+00 2.46 -1.842850069e+00 2.48 -1.898788684e+00 2.50 -1.954356942e+00 2.52 -2.005677501e+00 2.54 -2.050112473e+00 2.56 -2.086973079e+00 2.58 -2.116707246e+00 2.60 -2.139674402e+00 2.62 -2.160699971e+00 2.64 -2.182756346e+00 2.66 -2.207044512e+00 2.68 -2.232882890e+00 2.70 -2.258195806e+00 2.72 -2.283673825e+00 2.74 -2.308957725e+00 2.76 -2.332617365e+00 2.78 -2.352861655e+00 2.80 -2.368605199e+00 2.82 -2.380164842e+00 2.84 -2.389059621e+00 2.86 -2.397129028e+00 2.88 -2.405653664e+00 2.90 -2.414398237e+00 2.92 -2.422889893e+00 2.94 -2.431170862e+00 2.96 -2.438910497e+00 2.98 -2.445834559e+00 3.00 -2.449540001e+00 3.02 -2.448635918e+00 3.04 -2.443114350e+00 3.06 -2.433123425e+00 3.08 -2.418951542e+00 3.10 -2.401032262e+00 3.12 -2.379964148e+00 3.14 -2.356532886e+00 3.16 -2.331688753e+00 3.18 -2.306374861e+00 3.20 -2.281103198e+00 3.22 -2.255415638e+00 3.24 -2.227869352e+00 3.26 -2.197225609e+00 3.28 -2.163974568e+00 3.30 -2.129628271e+00 3.32 -2.093688503e+00 3.34 -2.052742114e+00 3.36 -2.003779627e+00 3.38 -1.948047747e+00 3.40 -1.890189689e+00 3.42 -1.835313757e+00 3.44 -1.787104650e+00 3.46 -1.747357797e+00 3.48 -1.716395016e+00 3.50 -1.694017037e+00 3.52 -1.677600660e+00 3.54 -1.664775115e+00 3.56 -1.656313373e+00 3.58 -1.652624861e+00 3.60 -1.653724552e+00 3.62 -1.659213988e+00 3.64 -1.668277450e+00 3.66 -1.679704972e+00 3.68 -1.691959469e+00 3.70 -1.703303774e+00 3.72 -1.711990271e+00 3.74 -1.716490040e+00 3.76 -1.715707461e+00 3.78 -1.709108285e+00 3.80 -1.696705825e+00 3.82 -1.678907119e+00 3.84 -1.656292864e+00 3.86 -1.629441806e+00 3.88 -1.598878365e+00 3.90 -1.565139665e+00 3.92 -1.528885611e+00 3.94 -1.490962749e+00 3.96 -1.452376815e+00 3.98 -1.414187443e+00 4.00 -1.377372107e+00 4.02 -1.342705534e+00 4.04 -1.310680107e+00 4.06 -1.281470605e+00 4.08 -1.254933177e+00 4.10 -1.230624615e+00 4.12 -1.207807286e+00 4.14 -1.186181462e+00 4.16 -1.165905617e+00 4.18 -1.147113500e+00 4.20 -1.129910971e+00 4.22 -1.114377944e+00 4.24 -1.100570598e+00 4.26 -1.088523652e+00 4.28 -1.078252517e+00 4.30 -1.069755221e+00 4.32 -1.063014019e+00 4.34 -1.057996685e+00 4.36 -1.054657497e+00 4.38 -1.052937997e+00 4.40 -1.052767610e+00 4.42 -1.054064250e+00 4.44 -1.056735032e+00 4.46 -1.060677185e+00 4.48 -1.065779231e+00 4.50 -1.071922446e+00 4.52 -1.078982538e+00 4.54 -1.086831439e+00 4.56 -1.095339035e+00 4.58 -1.104374686e+00 4.60 -1.113808353e+00 4.62 -1.123511279e+00 4.64 -1.133356194e+00 4.66 -1.143217192e+00 4.68 -1.152969476e+00 4.70 -1.162489274e+00 4.72 -1.171654232e+00 4.74 -1.180344561e+00 4.76 -1.188445103e+00 4.78 -1.195848322e+00 4.80 -1.202458096e+00 4.82 -1.208193965e+00 4.84 -1.212995424e+00 4.86 -1.216825770e+00 4.88 -1.219675037e+00 4.90 -1.221561634e+00 4.92 -1.222532462e+00 4.94 -1.222643219e+00 4.96 -1.221324997e+00 4.98 -1.218485333e+00 5.00 -1.214407429e+00 5.02 -1.209335914e+00 5.04 -1.203452146e+00 5.06 -1.196856627e+00 5.08 -1.189558929e+00 5.10 -1.181475348e+00 5.12 -1.172434579e+00 5.14 -1.162191862e+00 5.16 -1.150452021e+00 5.18 -1.136901358e+00 5.20 -1.121247342e+00 5.22 -1.103263383e+00 5.24 -1.082834047e+00 5.26 -1.059994259e+00 5.28 -1.034955263e+00 5.30 -1.008110859e+00 5.32 -9.800201897e-01 5.34 -9.513676466e-01 5.36 -9.229051797e-01 5.38 -8.953861082e-01 5.40 -8.695011152e-01 5.42 -8.458260829e-01 5.44 -8.247882291e-01 5.46 -8.066527916e-01 5.48 -7.915285390e-01 5.50 -7.793875990e-01 5.52 -7.700938596e-01 5.54 -7.634343483e-01 5.56 -7.591490887e-01 5.58 -7.569564388e-01 5.60 -7.565724177e-01 5.62 -7.577237525e-01 5.64 -7.601552288e-01 5.66 -7.636324020e-01 5.68 -7.679408984e-01 5.70 -7.728834951e-01 5.72 -7.777051913e-01 5.74 -7.816742637e-01 5.76 -7.846422618e-01 5.78 -7.864598217e-01 5.80 -7.869710809e-01 5.82 -7.859554289e-01 5.84 -7.832582996e-01 5.86 -7.788748413e-01 5.88 -7.727943634e-01 5.90 -7.649991807e-01 5.92 -7.554656450e-01 5.94 -7.441660159e-01 5.96 -7.310712302e-01 5.98 -7.161546282e-01 6.00 -6.993966705e-01