# 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 = Cl2Na # 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 1.202213585e+04 1.12 1.013424668e+04 1.14 8.568939579e+03 1.16 7.266784149e+03 1.18 6.180121086e+03 1.20 5.270249131e+03 1.22 4.506185701e+03 1.24 3.862792345e+03 1.26 3.319415389e+03 1.28 2.859368768e+03 1.30 2.468923461e+03 1.32 2.136556641e+03 1.34 1.853079661e+03 1.36 1.610613856e+03 1.38 1.402728312e+03 1.40 1.224169644e+03 1.42 1.070371549e+03 1.44 9.376436681e+02 1.46 8.229343211e+02 1.48 7.235530448e+02 1.50 6.372585929e+02 1.52 5.621840442e+02 1.54 4.967909239e+02 1.56 4.396940152e+02 1.58 3.897451519e+02 1.60 3.459729156e+02 1.62 3.075546015e+02 1.64 2.737712003e+02 1.66 2.440054754e+02 1.68 2.177399578e+02 1.70 1.945259827e+02 1.72 1.739830870e+02 1.74 1.557863472e+02 1.76 1.396281927e+02 1.78 1.252599139e+02 1.80 1.124668783e+02 1.82 1.010614193e+02 1.84 9.088247475e+01 1.86 8.179863159e+01 1.88 7.367821974e+01 1.90 6.640952252e+01 1.92 5.989558819e+01 1.94 5.405538558e+01 1.96 4.881299552e+01 1.98 4.410423955e+01 2.00 3.987002996e+01 2.02 3.605896554e+01 2.04 3.262434826e+01 2.06 2.952478423e+01 2.08 2.672371969e+01 2.10 2.418855912e+01 2.12 2.189139065e+01 2.14 1.980691185e+01 2.16 1.791271566e+01 2.18 1.618899906e+01 2.20 1.461833543e+01 2.22 1.318490689e+01 2.24 1.187635321e+01 2.26 1.067935874e+01 2.28 9.582478365e+00 2.30 8.576084633e+00 2.32 7.652100561e+00 2.34 6.801203633e+00 2.36 6.019324602e+00 2.38 5.300766613e+00 2.40 4.640186364e+00 2.42 4.032839962e+00 2.44 3.474492602e+00 2.46 2.961341480e+00 2.48 2.489874797e+00 2.50 2.056962471e+00 2.52 1.659890666e+00 2.54 1.296144602e+00 2.56 9.607056208e-01 2.58 6.538914612e-01 2.60 3.743887469e-01 2.62 1.201046281e-01 2.64 -1.108366476e-01 2.66 -3.202294261e-01 2.68 -5.096568025e-01 2.70 -6.806459470e-01 2.72 -8.346087676e-01 2.74 -9.728498116e-01 2.76 -1.096593554e+00 2.78 -1.206990416e+00 2.80 -1.305127387e+00 2.82 -1.392053362e+00 2.84 -1.468650789e+00 2.86 -1.536174773e+00 2.88 -1.595026153e+00 2.90 -1.645847175e+00 2.92 -1.689329509e+00 2.94 -1.726064215e+00 2.96 -1.756620442e+00 2.98 -1.781470070e+00 3.00 -1.801020655e+00 3.02 -1.815623056e+00 3.04 -1.825581331e+00 3.06 -1.831158637e+00 3.08 -1.832578674e+00 3.10 -1.830039246e+00 3.12 -1.823719829e+00 3.14 -1.813788548e+00 3.16 -1.800408475e+00 3.18 -1.783743122e+00 3.20 -1.763961018e+00 3.22 -1.741238306e+00 3.24 -1.715763570e+00 3.26 -1.687752763e+00 3.28 -1.657412678e+00 3.30 -1.625405312e+00 3.32 -1.591519107e+00 3.34 -1.555889698e+00 3.36 -1.518803672e+00 3.38 -1.480546969e+00 3.40 -1.441402420e+00 3.42 -1.401646987e+00 3.44 -1.361548865e+00 3.46 -1.321364521e+00 3.48 -1.281335833e+00 3.50 -1.241687429e+00 3.52 -1.202624335e+00 3.54 -1.164330024e+00 3.56 -1.126964949e+00 3.58 -1.090665589e+00 3.60 -1.055544049e+00 3.62 -1.021688201e+00 3.64 -9.891623522e-01 3.66 -9.580083878e-01 3.68 -9.282473242e-01 3.70 -8.998812048e-01 3.72 -8.728952479e-01 3.74 -8.472601587e-01 3.76 -8.229345209e-01 3.78 -7.998664835e-01 3.80 -7.779975256e-01 3.82 -7.572646484e-01 3.84 -7.376006811e-01 3.86 -7.189369016e-01 3.88 -7.012045224e-01 3.90 -6.843359132e-01 3.92 -6.682655599e-01 3.94 -6.529307729e-01 3.96 -6.382872565e-01 3.98 -6.243325220e-01 4.00 -6.109390313e-01 4.02 -5.980502154e-01 4.04 -5.862384372e-01 4.06 -5.747957494e-01 4.08 -5.636068456e-01 4.10 -5.526614076e-01 4.12 -5.419472556e-01 4.14 -5.314505056e-01 4.16 -5.211557356e-01 4.18 -5.110461629e-01 4.20 -5.011038318e-01 4.22 -4.913098115e-01 4.24 -4.816444039e-01 4.26 -4.720873622e-01 4.28 -4.626181165e-01 4.30 -4.532160096e-01 4.32 -4.438605364e-01 4.34 -4.345315900e-01 4.36 -4.252097089e-01 4.38 -4.158763239e-01 4.40 -4.065140023e-01 4.42 -3.971066852e-01 4.44 -3.876399160e-01 4.46 -3.781010550e-01 4.48 -3.684794769e-01 4.50 -3.587667489e-01 4.52 -3.489567836e-01 4.54 -3.390459680e-01 4.56 -3.290325325e-01 4.58 -3.189188623e-01 4.60 -3.087091977e-01 4.62 -2.984103203e-01 4.64 -2.880309242e-01 4.66 -2.775840048e-01 4.68 -2.670839273e-01 4.70 -2.565472863e-01 4.72 -2.459927117e-01 4.74 -2.354406413e-01 4.76 -2.249130657e-01 4.78 -2.144332493e-01 4.80 -2.040254315e-01 4.82 -1.937145132e-01 4.84 -1.835257346e-01 4.86 -1.734843502e-01 4.88 -1.636979953e-01 4.90 -1.542775360e-01 4.92 -1.450436187e-01 4.94 -1.360220078e-01 4.96 -1.272366764e-01 4.98 -1.187095976e-01 5.00 -1.104605660e-01 5.02 -1.025070514e-01 5.04 -9.486408792e-02 5.06 -8.754419786e-02 5.08 -8.055735237e-02 5.10 -7.391096737e-02 5.12 -6.760993394e-02 5.14 -6.165668136e-02 5.16 -5.605127019e-02 5.18 -5.079151257e-02 5.20 -4.587311621e-02 5.22 -4.128984851e-02 5.24 -3.703371674e-02 5.26 -3.309516047e-02 5.28 -2.946325202e-02 5.30 -2.612590121e-02 5.32 -2.307006059e-02 5.34 -2.028192769e-02 5.36 -1.774714119e-02 5.38 -1.545096822e-02 5.40 -1.337848039e-02 5.42 -1.151471671e-02 5.44 -9.844831861e-03 5.46 -8.354228650e-03 5.48 -7.028674203e-03 5.50 -5.854399463e-03 5.52 -4.818182168e-03 5.54 -3.907413703e-03 5.56 -3.110150525e-03 5.58 -2.415151053e-03 5.60 -1.811899137e-03 5.62 -1.290615332e-03 5.64 -8.422572759e-04 5.66 -4.585105651e-04 5.68 -1.317714825e-04 5.70 -2.290335373e-06 5.72 -1.829552334e-06 5.74 -1.427712515e-06 5.76 -1.078851439e-06 5.78 -7.774938964e-07 5.80 -5.186234637e-07 5.82 -2.976530624e-07 5.84 -1.103966033e-07 5.86 4.695824717e-08 5.88 1.778761524e-07 5.90 2.854990234e-07 5.92 3.726697598e-07 5.94 4.419548121e-07 5.96 4.956655687e-07 5.98 5.358785798e-07 6.00 5.644546336e-07