# 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 = Cs2Rb # 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 6.127099529e+03 1.12 nan 1.14 5.295099406e+03 1.16 4.927211564e+03 1.18 4.587660030e+03 1.20 4.273987619e+03 1.22 3.983982291e+03 1.24 3.715640819e+03 1.26 3.467150023e+03 1.28 3.236870871e+03 1.30 3.023312339e+03 1.32 2.825122455e+03 1.34 2.641072667e+03 1.36 2.470042893e+03 1.38 2.311012287e+03 1.40 2.163052155e+03 1.42 2.025312234e+03 1.44 1.897015010e+03 1.46 1.777449409e+03 1.48 1.665965495e+03 1.50 1.561965813e+03 1.52 1.464901681e+03 1.54 1.374269712e+03 1.56 1.289607396e+03 1.58 1.210488946e+03 1.60 1.136521286e+03 1.62 1.067341998e+03 1.64 1.002616375e+03 1.66 9.420348168e+02 1.68 8.853128297e+02 1.70 8.321860910e+02 1.72 7.824094699e+02 1.74 7.357573227e+02 1.76 6.920197229e+02 1.78 6.510018723e+02 1.80 6.125228613e+02 1.82 5.764147099e+02 1.84 5.425223942e+02 1.86 5.107010747e+02 1.88 4.808161487e+02 1.90 4.527423768e+02 1.92 4.263631972e+02 1.94 4.015702622e+02 1.96 3.782627742e+02 1.98 3.563467672e+02 2.00 3.357340792e+02 2.02 3.163435788e+02 2.04 2.980996652e+02 2.06 2.809313218e+02 2.08 2.647721423e+02 2.10 2.495601005e+02 2.12 2.352372185e+02 2.14 2.217492668e+02 2.16 2.090454956e+02 2.18 1.970783923e+02 2.20 1.858034637e+02 2.22 1.751788558e+02 2.24 1.651657272e+02 2.26 1.557274657e+02 2.28 1.468294908e+02 2.30 1.384403783e+02 2.32 1.305300521e+02 2.34 1.230703257e+02 2.36 1.160348129e+02 2.38 1.093988025e+02 2.40 1.031391407e+02 2.42 9.723408320e+01 2.44 9.166311293e+01 2.46 8.640739048e+01 2.48 8.144892242e+01 2.50 7.677079832e+01 2.52 7.235711328e+01 2.54 6.819289762e+01 2.56 6.426405296e+01 2.58 6.055729431e+01 2.60 5.705994502e+01 2.62 5.376027476e+01 2.64 5.064728907e+01 2.66 4.771045285e+01 2.68 4.493982679e+01 2.70 4.232594841e+01 2.72 3.985977865e+01 2.74 3.753334749e+01 2.76 3.533873785e+01 2.78 3.326847049e+01 2.80 3.131548671e+01 2.82 2.947312314e+01 2.84 2.773508854e+01 2.86 2.609544242e+01 2.88 2.454857541e+01 2.90 2.308919120e+01 2.92 2.171228995e+01 2.94 2.041315295e+01 2.96 1.918732839e+01 2.98 1.803061809e+01 3.00 1.693906507e+01 3.02 1.590894167e+01 3.04 1.493673830e+01 3.06 1.401915253e+01 3.08 1.315307864e+01 3.10 1.233559727e+01 3.12 1.156396555e+01 3.14 1.083554497e+01 3.16 1.014799594e+01 3.18 9.499019614e+00 3.20 8.886479647e+00 3.22 8.308408984e+00 3.24 7.762920295e+00 3.26 7.248240669e+00 3.28 6.762703592e+00 3.30 6.304741352e+00 3.32 5.872877901e+00 3.34 5.465722165e+00 3.36 5.081961829e+00 3.38 4.720357576e+00 3.40 4.379737789e+00 3.42 4.058993695e+00 3.44 3.757074934e+00 3.46 3.472985543e+00 3.48 3.205780316e+00 3.50 2.954561527e+00 3.52 2.718475995e+00 3.54 2.496712438e+00 3.56 2.288267363e+00 3.58 2.092667501e+00 3.60 1.909242662e+00 3.62 1.737315198e+00 3.64 1.576242189e+00 3.66 1.425413668e+00 3.68 1.284251001e+00 3.70 1.152205421e+00 3.72 1.028756664e+00 3.74 9.134117146e-01 3.76 8.057036298e-01 3.78 7.051904235e-01 3.80 6.114540016e-01 3.82 5.240991291e-01 3.84 4.426791694e-01 3.86 3.669259568e-01 3.88 2.965138129e-01 3.90 2.311251730e-01 3.92 1.704612272e-01 3.94 1.142408623e-01 3.96 6.219963034e-02 3.98 1.408874640e-02 4.00 -3.032588168e-02 4.02 -7.126458925e-02 4.04 -1.089348532e-01 4.06 -1.435321498e-01 4.08 -1.752407697e-01 4.10 -2.042345867e-01 4.12 -2.306777796e-01 4.14 -2.547255044e-01 4.16 -2.765245161e-01 4.18 -2.962137412e-01 4.20 -3.139247986e-01 4.22 -3.297824724e-01 4.24 -3.439051364e-01 4.26 -3.564051335e-01 4.28 -3.673891124e-01 4.30 -3.769583234e-01 4.32 -3.852088794e-01 4.34 -3.922319832e-01 4.36 -3.981141261e-01 4.38 -4.029372625e-01 4.40 -4.067789623e-01 4.42 -4.097125480e-01 4.44 -4.118072177e-01 4.46 -4.131281586e-01 4.48 -4.137366546e-01 4.50 -4.137531580e-01 4.52 -4.131781823e-01 4.54 -4.120373057e-01 4.56 -4.103796500e-01 4.58 -4.082506352e-01 4.60 -4.056921344e-01 4.62 -4.027426311e-01 4.64 -3.994373829e-01 4.66 -3.958085881e-01 4.68 -3.918855566e-01 4.70 -3.876948844e-01 4.72 -3.832606301e-01 4.74 -3.786044931e-01 4.76 -3.737459934e-01 4.78 -3.687026496e-01 4.80 -3.634901565e-01 4.82 -3.581225598e-01 4.84 -3.526124275e-01 4.86 -3.469710157e-01 4.88 -3.412084299e-01 4.90 -3.353337786e-01 4.92 -3.293553201e-01 4.94 -3.232806007e-01 4.96 -3.171165846e-01 4.98 -3.108697736e-01 5.00 -3.045463176e-01 5.02 -2.981521152e-01 5.04 -2.916929037e-01 5.06 -2.851743392e-01 5.08 -2.786020659e-01 5.10 -2.719817761e-01 5.12 -2.653192600e-01 5.14 -2.586204454e-01 5.16 -2.518914294e-01 5.18 -2.451385001e-01 5.20 -2.383681508e-01 5.22 -2.315870863e-01 5.24 -2.248022214e-01 5.26 -2.180206738e-01 5.28 -2.112497498e-01 5.30 -2.044969253e-01 5.32 -1.977698218e-01 5.34 -1.910761777e-01 5.36 -1.844238169e-01 5.38 -1.778206132e-01 5.40 -1.712744533e-01 5.42 -1.648154168e-01 5.44 -1.584327737e-01 5.46 -1.521252558e-01 5.48 -1.459012180e-01 5.50 -1.397687148e-01 5.52 -1.337354720e-01 5.54 -1.278088592e-01 5.56 -1.219958632e-01 5.58 -1.163030616e-01 5.60 -1.107365993e-01 5.62 -1.053021658e-01 5.64 -1.000049756e-01 5.66 -9.484975003e-02 5.68 -8.984070328e-02 5.70 -8.498153024e-02 5.72 -8.027539809e-02 5.74 -7.572494102e-02 5.76 -7.133225830e-02 5.78 -6.709891573e-02 5.80 -6.302595050e-02 5.82 -5.911387927e-02 5.84 -5.536270950e-02 5.86 -5.177195386e-02 5.88 -4.834064747e-02 5.90 -4.506736787e-02 5.92 -4.195025736e-02 5.94 -3.898704763e-02 5.96 -3.617508623e-02 5.98 -3.351136464e-02 6.00 -3.099254775e-02