# 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 = Br2Cl # 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 1.118884030e+03 1.12 1.049913856e+03 1.14 9.859111393e+02 1.16 9.264612372e+02 1.18 8.711720995e+02 1.20 8.197101103e+02 1.22 7.717692439e+02 1.24 7.270648518e+02 1.26 6.853514988e+02 1.28 6.463901740e+02 1.30 6.099625381e+02 1.32 5.758782957e+02 1.34 5.439558355e+02 1.36 5.140214152e+02 1.38 4.859337933e+02 1.40 4.595584759e+02 1.42 4.347712615e+02 1.44 4.114630033e+02 1.46 3.895357307e+02 1.48 3.689022467e+02 1.50 3.494785389e+02 1.52 3.311849555e+02 1.54 3.139445410e+02 1.56 2.976990240e+02 1.58 2.823819797e+02 1.60 2.679299837e+02 1.62 2.542866302e+02 1.64 2.413971398e+02 1.66 2.292122154e+02 1.68 2.176887823e+02 1.70 2.067845264e+02 1.72 1.964601354e+02 1.74 1.866798437e+02 1.76 1.774118035e+02 1.78 1.686259608e+02 1.80 1.602945220e+02 1.82 1.523931913e+02 1.84 1.449013484e+02 1.86 1.377967705e+02 1.88 1.310585875e+02 1.90 1.246659719e+02 1.92 1.186015705e+02 1.94 1.128472385e+02 1.96 1.073856515e+02 1.98 1.021979860e+02 2.00 9.726988160e+01 2.02 9.258891284e+01 2.04 8.814103353e+01 2.06 8.391336044e+01 2.08 7.989352006e+01 2.10 7.607005658e+01 2.12 7.243188001e+01 2.14 6.896962172e+01 2.16 6.567396615e+01 2.18 6.253606313e+01 2.20 5.954754228e+01 2.22 5.670046399e+01 2.24 5.398720745e+01 2.26 5.139882019e+01 2.28 4.893115202e+01 2.30 4.657758292e+01 2.32 4.433194699e+01 2.34 4.218752587e+01 2.36 4.014027691e+01 2.38 3.818537357e+01 2.40 3.631824333e+01 2.42 3.453470902e+01 2.44 3.283037139e+01 2.46 3.120221217e+01 2.48 2.964737089e+01 2.50 2.816279609e+01 2.52 2.674566231e+01 2.54 2.539333271e+01 2.56 2.410332591e+01 2.58 2.287328729e+01 2.60 2.170096467e+01 2.62 2.058418797e+01 2.64 1.952085260e+01 2.66 1.850888519e+01 2.68 1.754475798e+01 2.70 1.662798133e+01 2.72 1.575720601e+01 2.74 1.493035057e+01 2.76 1.414538950e+01 2.78 1.340034554e+01 2.80 1.269328471e+01 2.82 1.202231385e+01 2.84 1.138558069e+01 2.86 1.078108638e+01 2.88 1.020727097e+01 2.90 9.662470956e+00 2.92 9.145021847e+00 2.94 8.653329043e+00 2.96 8.185874160e+00 2.98 7.741152982e+00 3.00 7.317784497e+00 3.02 6.914660729e+00 3.04 6.530603703e+00 3.06 6.164531324e+00 3.08 5.815455569e+00 3.10 5.482478918e+00 3.12 5.164789173e+00 3.14 4.861652838e+00 3.16 4.572407347e+00 3.18 4.296452451e+00 3.20 4.033241128e+00 3.22 3.782270361e+00 3.24 3.543072145e+00 3.26 3.315205043e+00 3.28 3.098246559e+00 3.30 2.891786553e+00 3.32 2.695421853e+00 3.34 2.508752147e+00 3.36 2.331377179e+00 3.38 2.162895208e+00 3.40 2.002902638e+00 3.42 1.850994667e+00 3.44 1.706687860e+00 3.46 1.569537302e+00 3.48 1.439321323e+00 3.50 1.315639796e+00 3.52 1.197472029e+00 3.54 1.084843675e+00 3.56 9.778655249e-01 3.58 8.761561216e-01 3.60 7.793640528e-01 3.62 6.871678851e-01 3.64 5.992756762e-01 3.66 5.154240872e-01 3.68 4.353771316e-01 3.70 3.589246071e-01 3.72 2.858802691e-01 3.74 2.160798059e-01 3.76 1.493786811e-01 3.78 8.564990693e-02 3.80 2.478180879e-02 3.82 -3.332416334e-02 3.84 -8.875552871e-02 3.86 -1.415907351e-01 3.88 -1.919009525e-01 3.90 -2.397516796e-01 3.92 -2.852041507e-01 3.94 -3.283165361e-01 3.96 -3.691449419e-01 3.98 -4.077442136e-01 4.00 -4.441685598e-01 4.02 -4.784720110e-01 4.04 -5.110163164e-01 4.06 -5.415219438e-01 4.08 -5.700047730e-01 4.10 -5.965324207e-01 4.12 -6.211709041e-01 4.14 -6.439847579e-01 4.16 -6.650371112e-01 4.18 -6.843897341e-01 4.20 -7.021030623e-01 4.22 -7.184483851e-01 4.24 -7.332912882e-01 4.26 -7.466161193e-01 4.28 -7.584871411e-01 4.30 -7.689658971e-01 4.32 -7.781113729e-01 4.34 -7.859801552e-01 4.36 -7.926265855e-01 4.38 -7.981029094e-01 4.40 -8.024594201e-01 4.42 -8.057445963e-01 4.44 -8.080052325e-01 4.46 -8.092865623e-01 4.48 -8.096323731e-01 4.50 -8.090851125e-01 4.52 -8.076859844e-01 4.54 -8.054750360e-01 4.56 -8.024912347e-01 4.58 -7.987725332e-01 4.60 -7.943559260e-01 4.62 -7.892774931e-01 4.64 -7.835724355e-01 4.66 -7.772750983e-01 4.68 -7.704189865e-01 4.70 -7.630367701e-01 4.72 -7.551602817e-01 4.74 -7.468205073e-01 4.76 -7.380475705e-01 4.78 -7.288707117e-01 4.80 -7.193182642e-01 4.82 -7.094176275e-01 4.84 -6.991952399e-01 4.86 -6.886765519e-01 4.88 -6.778860009e-01 4.90 -6.668469894e-01 4.92 -6.555818679e-01 4.94 -6.441119231e-01 4.96 -6.324573727e-01 4.98 -6.206373680e-01 5.00 -6.086700044e-01 5.02 -5.965723407e-01 5.04 -5.843604268e-01 5.06 -5.720493413e-01 5.08 -5.596532366e-01 5.10 -5.471853938e-01 5.12 -5.346582841e-01 5.14 -5.220836378e-01 5.16 -5.094725191e-01 5.18 -4.968354057e-01 5.20 -4.841822723e-01 5.22 -4.715226752e-01 5.24 -4.588658389e-01 5.26 -4.462207406e-01 5.28 -4.335961930e-01 5.30 -4.210009235e-01 5.32 -4.084436468e-01 5.34 -3.959331324e-01 5.36 -3.834782630e-01 5.38 -3.710880846e-01 5.40 -3.587718461e-01 5.42 -3.465390293e-01 5.44 -3.343993665e-01 5.46 -3.223628477e-01 5.48 -3.104397161e-01 5.50 -2.986404518e-01 5.52 -2.869757449e-01 5.54 -2.754564586e-01 5.56 -2.640935818e-01 5.58 -2.528981739e-01 5.60 -2.418813010e-01 5.62 -2.310539669e-01 5.64 -2.204270382e-01 5.66 -2.100111657e-01 5.68 -1.998167042e-01 5.70 -1.898536312e-01 5.72 -1.801314660e-01 5.74 -1.706591914e-01 5.76 -1.614451785e-01 5.78 -1.524971160e-01 5.80 -1.438219460e-01 5.82 -1.354258058e-01 5.84 -1.273139777e-01 5.86 -1.194908476e-01 5.88 -1.119598716e-01 5.90 -1.047235528e-01 5.92 -9.778342700e-02 5.94 -9.114005854e-02 5.96 -8.486094937e-02 5.98 -7.889995613e-02 6.00 -7.321717822e-02