# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Br2K # 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 2022-05-24 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 nan 1.14 nan 1.16 nan 1.18 nan 1.20 1.175735597e+08 1.22 8.831602119e+07 1.24 6.664630693e+07 1.26 5.051891387e+07 1.28 3.846013366e+07 1.30 2.940267276e+07 1.32 2.256966323e+07 1.34 1.739286294e+07 1.36 1.345465658e+07 1.38 1.044671353e+07 1.40 8.140373228e+06 1.42 6.365323543e+06 1.44 4.994177404e+06 1.46 3.931264655e+06 1.48 3.104448958e+06 1.50 2.459129208e+06 1.52 1.953821237e+06 1.54 1.556891500e+06 1.56 1.244132548e+06 1.58 9.969551864e+05 1.60 8.010365022e+05 1.62 6.453046395e+05 1.64 5.211734200e+05 1.66 4.219633566e+05 1.68 3.424626483e+05 1.70 2.785926088e+05 1.72 2.271520012e+05 1.74 1.856211352e+05 1.76 1.520114399e+05 1.78 1.247492357e+05 1.80 1.025859669e+05 1.82 8.452832021e+04 1.84 6.978423074e+04 1.86 5.772051576e+04 1.88 4.782979688e+04 1.90 3.970456603e+04 1.92 3.301674679e+04 1.94 2.750165287e+04 1.96 2.294527020e+04 1.98 1.917418397e+04 2.00 1.604758457e+04 2.02 1.345092894e+04 2.04 1.129079888e+04 2.06 9.490887785e+03 2.08 7.988758271e+03 2.10 6.733216697e+03 2.12 5.682211236e+03 2.14 4.801139499e+03 2.16 4.061477813e+03 2.18 3.439683608e+03 2.20 2.916261178e+03 2.22 2.475072223e+03 2.24 2.102725532e+03 2.26 1.788092486e+03 2.28 1.521909386e+03 2.30 1.296454647e+03 2.32 1.105282235e+03 2.34 9.430032510e+02 2.36 8.051079060e+02 2.38 6.878140145e+02 2.40 5.879448303e+02 2.42 5.028319610e+02 2.44 4.302291832e+02 2.46 3.682446620e+02 2.48 3.152822531e+02 2.50 2.699932304e+02 2.52 2.312370775e+02 2.54 1.980483944e+02 2.56 1.696087521e+02 2.58 1.452237160e+02 2.60 1.243034362e+02 2.62 1.063486068e+02 2.64 9.093047181e+01 2.66 7.768439541e+01 2.68 6.629954361e+01 2.70 5.651236978e+01 2.72 4.809671494e+01 2.74 4.085919339e+01 2.76 3.463438363e+01 2.78 2.928045654e+01 2.80 2.467591274e+01 2.82 2.071649931e+01 2.84 1.731273806e+01 2.86 1.438776484e+01 2.88 1.187550483e+01 2.90 9.719122607e+00 2.92 7.869701687e+00 2.94 6.285118231e+00 2.96 4.929079551e+00 2.98 3.770710417e+00 3.00 2.782608736e+00 3.02 1.941491948e+00 3.04 1.227249042e+00 3.06 6.225119355e-01 3.08 1.123060433e-01 3.10 -3.162584788e-01 3.12 -6.743579837e-01 3.14 -9.716545643e-01 3.16 -1.216504848e+00 3.18 -1.416139894e+00 3.20 -1.576820230e+00 3.22 -1.703969458e+00 3.24 -1.802289376e+00 3.26 -1.875859155e+00 3.28 -1.928220712e+00 3.30 -1.962452178e+00 3.32 -1.981231058e+00 3.34 -1.986888486e+00 3.36 -1.981455790e+00 3.38 -1.966699065e+00 3.40 -1.944170429e+00 3.42 -1.915218345e+00 3.44 -1.881100271e+00 3.46 -1.842887838e+00 3.48 -1.801302417e+00 3.50 -1.757136140e+00 3.52 -1.711080532e+00 3.54 -1.663709778e+00 3.56 -1.615472681e+00 3.58 -1.566911812e+00 3.60 -1.518400482e+00 3.62 -1.470254382e+00 3.64 -1.422737732e+00 3.66 -1.376068782e+00 3.68 -1.330424768e+00 3.70 -1.285946419e+00 3.72 -1.242742068e+00 3.74 -1.200891437e+00 3.76 -1.160449119e+00 3.78 -1.121447799e+00 3.80 -1.083901233e+00 3.82 -1.047806994e+00 3.84 -1.013148999e+00 3.86 -9.798998289e-01 3.88 -9.480228341e-01 3.90 -9.174716570e-01 3.92 -8.881994737e-01 3.94 -8.601526106e-01 3.96 -8.332745651e-01 3.98 -8.075072240e-01 4.00 -7.827918423e-01 4.02 -7.590698632e-01 4.04 -7.362835912e-01 4.06 -7.143767300e-01 4.08 -6.932947997e-01 4.10 -6.729854472e-01 4.12 -6.533986634e-01 4.14 -6.344869211e-01 4.16 -6.162052474e-01 4.18 -5.985112418e-01 4.20 -5.813650535e-01 4.22 -5.649415068e-01 4.24 -5.490134686e-01 4.26 -5.334762294e-01 4.28 -5.183085648e-01 4.30 -5.034900044e-01 4.32 -4.890098794e-01 4.34 -4.749053926e-01 4.36 -4.610790026e-01 4.38 -4.475161564e-01 4.40 -4.342030147e-01 4.42 -4.211265273e-01 4.44 -4.082745031e-01 4.46 -3.956356740e-01 4.48 -3.831997517e-01 4.50 -3.709574768e-01 4.52 -3.589006596e-01 4.54 -3.470222123e-01 4.56 -3.353161709e-01 4.58 -3.237777076e-01 4.60 -3.124031322e-01 4.62 -3.011898830e-01 4.64 -2.901365063e-01 4.66 -2.792392030e-01 4.68 -2.685002913e-01 4.70 -2.579239868e-01 4.72 -2.475127523e-01 4.74 -2.372699060e-01 4.76 -2.271990441e-01 4.78 -2.173046934e-01 4.80 -2.075930984e-01 4.82 -1.980700816e-01 4.84 -1.887415027e-01 4.86 -1.796142461e-01 4.88 -1.706949477e-01 4.90 -1.619902918e-01 4.92 -1.535069017e-01 4.94 -1.452512334e-01 4.96 -1.372294732e-01 4.98 -1.294474407e-01 5.00 -1.219104991e-01 5.02 -1.146234723e-01 5.04 -1.075905711e-01 5.06 -1.008153291e-01 5.08 -9.430054816e-02 5.10 -8.804825452e-02 5.12 -8.205966580e-02 5.14 -7.633516873e-02 5.16 -7.087430774e-02 5.18 -6.567578411e-02 5.20 -6.073746527e-02 5.22 -5.605640374e-02 5.24 -5.162886511e-02 5.26 -4.745036411e-02 5.28 -4.351570816e-02 5.30 -3.981904724e-02 5.32 -3.635392923e-02 5.34 -3.311335962e-02 5.36 -3.008986463e-02 5.38 -2.727555666e-02 5.40 -2.466220108e-02 5.42 -2.224128338e-02 5.44 -2.000407588e-02 5.46 -1.794170297e-02 5.48 -1.604520431e-02 5.50 -1.430559516e-02 5.52 -1.271392339e-02 5.54 -1.126132256e-02 5.56 -9.939060773e-03 5.58 -8.738584895e-03 5.60 -7.651560063e-03 5.62 -6.669904264e-03 5.64 -5.785817988e-03 5.66 -4.991809005e-03 5.68 -4.280712359e-03 5.70 -3.645707012e-03 5.72 -3.089747044e-03 5.74 -2.597340637e-03 5.76 -2.161154819e-03 5.78 -1.776004126e-03 5.80 -1.437041091e-03 5.82 -1.139752125e-03 5.84 -8.799508062e-04 5.86 -6.537689133e-04 5.88 -4.576455883e-04 5.90 -2.883149545e-04 5.92 -1.427925221e-04 5.94 -1.836068154e-05 5.96 1.954191015e-05 5.98 1.793314801e-05 6.00 1.643794422e-05