# 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 = CsK2 # 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 2.695159230e+03 1.14 2.514193200e+03 1.16 2.347111330e+03 1.18 2.192686676e+03 1.20 2.049815404e+03 1.22 1.917500231e+03 1.24 1.794846375e+03 1.26 1.681043529e+03 1.28 1.575357478e+03 1.30 1.477127051e+03 1.32 1.385750648e+03 1.34 1.300682407e+03 1.36 1.221427773e+03 1.38 1.147536838e+03 1.40 1.078598889e+03 1.42 1.014237510e+03 1.44 9.541110476e+02 1.46 8.979041977e+02 1.48 8.453310235e+02 1.50 7.961256208e+02 1.52 7.500461295e+02 1.54 7.068708643e+02 1.56 6.663939424e+02 1.58 6.284257387e+02 1.60 5.927916420e+02 1.62 5.593301880e+02 1.64 5.278924357e+02 1.66 4.983422166e+02 1.68 4.705538884e+02 1.70 4.444101568e+02 1.72 4.198028454e+02 1.74 3.966327650e+02 1.76 3.748074315e+02 1.78 3.542409322e+02 1.80 3.348546162e+02 1.82 3.165748151e+02 1.84 2.993330943e+02 1.86 2.830652513e+02 1.88 2.677129069e+02 1.90 2.532208697e+02 1.92 2.395376145e+02 1.94 2.266148040e+02 1.96 2.144071282e+02 1.98 2.028736126e+02 2.00 1.919749993e+02 2.02 1.816742343e+02 2.04 1.719363776e+02 2.06 1.627285529e+02 2.08 1.540208152e+02 2.10 1.457842670e+02 2.12 1.379917547e+02 2.14 1.306177618e+02 2.16 1.236382989e+02 2.18 1.170306249e+02 2.20 1.107739613e+02 2.22 1.048482430e+02 2.24 9.923481278e+01 2.26 9.391675087e+01 2.28 8.887768018e+01 2.30 8.410228547e+01 2.32 7.957623987e+01 2.34 7.528613362e+01 2.36 7.121940548e+01 2.38 6.736427704e+01 2.40 6.370969068e+01 2.42 6.024525121e+01 2.44 5.696117163e+01 2.46 5.384822326e+01 2.48 5.089769009e+01 2.50 4.810113389e+01 2.52 4.545070827e+01 2.54 4.293937811e+01 2.56 4.056006878e+01 2.58 3.830606106e+01 2.60 3.617096680e+01 2.62 3.414870750e+01 2.64 3.223349569e+01 2.66 3.041952576e+01 2.68 2.870192823e+01 2.70 2.707568545e+01 2.72 2.553598382e+01 2.74 2.407807048e+01 2.76 2.269768093e+01 2.78 2.139097056e+01 2.80 2.015399319e+01 2.82 1.898300754e+01 2.84 1.787446891e+01 2.86 1.682502128e+01 2.88 1.583148982e+01 2.90 1.489087355e+01 2.92 1.400033812e+01 2.94 1.315720862e+01 2.96 1.235896244e+01 2.98 1.160322197e+01 3.00 1.088774728e+01 3.02 1.021042882e+01 3.04 9.569280015e+00 3.06 8.962391351e+00 3.08 8.387985227e+00 3.10 7.844479724e+00 3.12 7.330302152e+00 3.14 6.843968568e+00 3.16 6.384077249e+00 3.18 5.949302539e+00 3.20 5.538389102e+00 3.22 5.150146613e+00 3.24 4.783444885e+00 3.26 4.437209460e+00 3.28 4.110417625e+00 3.30 3.802094863e+00 3.32 3.511311704e+00 3.34 3.237180944e+00 3.36 2.978855214e+00 3.38 2.735524845e+00 3.40 2.506416014e+00 3.42 2.290789119e+00 3.44 2.087937359e+00 3.46 1.897185480e+00 3.48 1.717768028e+00 3.50 1.549101305e+00 3.52 1.390745635e+00 3.54 1.242038548e+00 3.56 1.102519621e+00 3.58 9.717076826e-01 3.60 8.491103567e-01 3.62 7.342620018e-01 3.64 6.267225830e-01 3.66 5.260765781e-01 3.68 4.319319094e-01 3.70 3.439188980e-01 3.72 2.616892344e-01 3.74 1.849149635e-01 3.76 1.132874817e-01 3.78 4.651654677e-02 3.80 -1.567069934e-02 3.82 -7.353069480e-02 3.84 -1.273410294e-01 3.86 -1.772859442e-01 3.88 -2.235747329e-01 3.90 -2.664093226e-01 3.92 -3.059793169e-01 3.94 -3.424628589e-01 3.96 -3.760274489e-01 3.98 -4.068307145e-01 4.00 -4.350211306e-01 4.02 -4.607386911e-01 4.04 -4.841155298e-01 4.06 -5.052764939e-01 4.08 -5.243396698e-01 4.10 -5.414168637e-01 4.12 -5.566140397e-01 4.14 -5.700317183e-01 4.16 -5.817653369e-01 4.18 -5.919055777e-01 4.20 -6.005386637e-01 4.22 -6.077466283e-01 4.24 -6.136075595e-01 4.26 -6.181958239e-01 4.28 -6.215822707e-01 4.30 -6.238344205e-01 4.32 -6.250346127e-01 4.34 -6.253561752e-01 4.36 -6.246982749e-01 4.38 -6.231213908e-01 4.40 -6.206828268e-01 4.42 -6.174369043e-01 4.44 -6.134351488e-01 4.46 -6.087264682e-01 4.48 -6.033573215e-01 4.50 -5.973718792e-01 4.52 -5.908121747e-01 4.54 -5.837182477e-01 4.56 -5.761282786e-01 4.58 -5.680787152e-01 4.60 -5.596043907e-01 4.62 -5.507386340e-01 4.64 -5.415133726e-01 4.66 -5.319592268e-01 4.68 -5.221055974e-01 4.70 -5.119807455e-01 4.72 -5.016118654e-01 4.74 -4.910251511e-01 4.76 -4.802458551e-01 4.78 -4.692983422e-01 4.80 -4.582061362e-01 4.82 -4.469919613e-01 4.84 -4.356777782e-01 4.86 -4.242848142e-01 4.88 -4.128335900e-01 4.90 -4.013439403e-01 4.92 -3.898350317e-01 4.94 -3.783253756e-01 4.96 -3.668328389e-01 4.98 -3.553746502e-01 5.00 -3.439674048e-01 5.02 -3.326270655e-01 5.04 -3.213689631e-01 5.06 -3.102077940e-01 5.08 -2.991576163e-01 5.10 -2.882318460e-01 5.12 -2.774432508e-01 5.14 -2.668039443e-01 5.16 -2.563253799e-01 5.18 -2.460183445e-01 5.20 -2.358929524e-01 5.22 -2.259586396e-01 5.24 -2.162241593e-01 5.26 -2.066975778e-01 5.28 -1.973862716e-01 5.30 -1.882969258e-01 5.32 -1.794355337e-01 5.34 -1.708073983e-01 5.36 -1.624171353e-01 5.38 -1.542686774e-01 5.40 -1.463652810e-01 5.42 -1.387095343e-01 5.44 -1.313033680e-01 5.46 -1.241480668e-01 5.48 -1.172442840e-01 5.50 -1.105920572e-01 5.52 -1.041908264e-01 5.54 -9.803945338e-02 5.56 -9.213624344e-02 5.58 -8.647896845e-02 5.60 -8.106489147e-02 5.62 -7.589079300e-02 5.64 -7.095299836e-02 5.66 -6.624740641e-02 5.68 -6.176951919e-02 5.70 -5.751447249e-02 5.72 -5.347706702e-02 5.74 -4.965180021e-02 5.76 -4.603289824e-02 5.78 -4.261434826e-02 5.80 -3.938993057e-02 5.82 -3.635325055e-02 5.84 -3.349777023e-02 5.86 -3.081683922e-02 5.88 -2.830372498e-02 5.90 -2.595164209e-02 5.92 -2.375378054e-02 5.94 -2.170333280e-02 5.96 -1.979351957e-02 5.98 -1.801761416e-02 6.00 -1.636896526e-02