# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Zhou-X-W-Foster-M-E-van-Swol-F-B-et-al--Cd-Te-Se # implementation = 2014--Zhou-X-W--Cd-Te-Se--LAMMPS--ipr1 # composition = Se2Te # 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 2.00 1.695936836e+01 2.02 1.576212352e+01 2.04 1.463911568e+01 2.06 1.358592895e+01 2.08 1.259840785e+01 2.10 1.167281678e+01 2.12 1.080595817e+01 2.14 9.994484181e+00 2.16 9.235127809e+00 2.18 8.522582095e+00 2.20 7.850129397e+00 2.22 7.210704023e+00 2.24 6.598802606e+00 2.26 6.012430576e+00 2.28 5.451991345e+00 2.30 4.921258226e+00 2.32 4.421511150e+00 2.34 3.951135450e+00 2.36 3.508601570e+00 2.38 3.092457269e+00 2.40 2.701320271e+00 2.42 2.333872613e+00 2.44 1.988862641e+00 2.46 1.665120521e+00 2.48 1.361593974e+00 2.50 1.077398468e+00 2.52 8.118475368e-01 2.54 5.644018413e-01 2.56 3.344960643e-01 2.58 1.213241085e-01 2.60 -7.619831273e-02 2.62 -2.592054648e-01 2.64 -4.289696902e-01 2.66 -5.862843837e-01 2.68 -7.318250028e-01 2.70 -8.662511522e-01 2.72 -9.901116752e-01 2.74 -1.104188394e+00 2.76 -1.208723127e+00 2.78 -1.304244577e+00 2.80 -1.391202288e+00 2.82 -1.470028759e+00 2.84 -1.541140061e+00 2.86 -1.604936385e+00 2.88 -1.661802522e+00 2.90 -1.712108307e+00 2.92 -1.756209175e+00 2.94 -1.794446647e+00 2.96 -1.827148615e+00 2.98 -1.854629944e+00 3.00 -1.877192768e+00 3.02 -1.895126970e+00 3.04 -1.908710520e+00 3.06 -1.918209853e+00 3.08 -1.923880246e+00 3.10 -1.925966278e+00 3.12 -1.924702048e+00 3.14 -1.920311724e+00 3.16 -1.913009893e+00 3.18 -1.903002033e+00 3.20 -1.890485081e+00 3.22 -1.875648026e+00 3.24 -1.858672753e+00 3.26 -1.839734992e+00 3.28 -1.819005573e+00 3.30 -1.796652029e+00 3.32 -1.772840557e+00 3.34 -1.747738402e+00 3.36 -1.721516565e+00 3.38 -1.694352478e+00 3.40 -1.666432137e+00 3.42 -1.637950382e+00 3.44 -1.609107622e+00 3.46 -1.580100334e+00 3.48 -1.551102794e+00 3.50 -1.522238236e+00 3.52 -1.493541468e+00 3.54 -1.464921471e+00 3.56 -1.436141020e+00 3.58 -1.406835776e+00 3.60 -1.376588569e+00 3.62 -1.345050317e+00 3.64 -1.312063298e+00 3.66 -1.277722039e+00 3.68 -1.242324990e+00 3.70 -1.205858778e+00 3.72 -1.169288809e+00 3.74 -1.132727328e+00 3.76 -1.096140994e+00 3.78 -1.059484872e+00 3.80 -1.022701584e+00 3.82 -9.857205680e-01 3.84 -9.484574827e-01 3.86 -9.108139325e-01 3.88 -8.726776574e-01 3.90 -8.339234662e-01 3.92 -7.944152476e-01 3.94 -7.540094481e-01 3.96 -7.125605828e-01 3.98 -6.699294690e-01 4.00 -6.259948682e-01 4.02 -5.806694309e-01 4.04 -5.339206937e-01 4.06 -4.857977040e-01 4.08 -4.364633174e-01 4.10 -3.862310105e-01 4.12 -3.356028200e-01 4.14 -2.853005875e-01 4.16 -2.362757527e-01 4.18 -1.896747206e-01 4.20 -1.467366452e-01 4.22 -1.086226576e-01 4.24 -7.621896354e-02 4.26 -4.998092430e-02 4.28 -2.985485048e-02 4.30 -1.527576960e-02 4.32 -5.432843802e-03 4.34 4.906763787e-05 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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