# 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 = KRb2 # 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 nan 1.14 nan 1.16 1.603419481e+03 1.18 1.505072029e+03 1.20 1.413641838e+03 1.22 1.328560867e+03 1.24 1.249317614e+03 1.26 1.175442990e+03 1.28 1.106517130e+03 1.30 1.042157375e+03 1.32 9.820111436e+02 1.34 9.257620043e+02 1.36 8.731179424e+02 1.38 8.238102920e+02 1.40 7.775971670e+02 1.42 7.342579231e+02 1.44 6.935868796e+02 1.46 6.553955985e+02 1.48 6.195148177e+02 1.50 5.857865840e+02 1.52 5.540650167e+02 1.54 5.242165318e+02 1.56 4.961173548e+02 1.58 4.696553113e+02 1.60 4.447239183e+02 1.62 4.212247635e+02 1.64 3.990638189e+02 1.66 3.781589661e+02 1.68 3.584309161e+02 1.70 3.398048222e+02 1.72 3.222110251e+02 1.74 3.055867207e+02 1.76 2.898706265e+02 1.78 2.750078402e+02 1.80 2.609479085e+02 1.82 2.476425956e+02 1.84 2.350470770e+02 1.86 2.231199434e+02 1.88 2.118228296e+02 1.90 2.011197976e+02 1.92 1.909765842e+02 1.94 1.813626387e+02 1.96 1.722491931e+02 1.98 1.636088113e+02 2.00 1.554155314e+02 2.02 1.476444475e+02 2.04 1.402731191e+02 2.06 1.332800602e+02 2.08 1.266447657e+02 2.10 1.203478972e+02 2.12 1.143699679e+02 2.14 1.086946975e+02 2.16 1.033067309e+02 2.18 9.819037755e+01 2.20 9.333114226e+01 2.22 8.871518312e+01 2.24 8.432944704e+01 2.26 8.016134659e+01 2.28 7.619959332e+01 2.30 7.243323181e+01 2.32 6.885187694e+01 2.34 6.544573543e+01 2.36 6.220557626e+01 2.38 5.912270378e+01 2.40 5.618876435e+01 2.42 5.339573065e+01 2.44 5.073709902e+01 2.46 4.820600846e+01 2.48 4.579603072e+01 2.50 4.350104611e+01 2.52 4.131539163e+01 2.54 3.923396002e+01 2.56 3.725176207e+01 2.58 3.536411088e+01 2.60 3.356629081e+01 2.62 3.185430472e+01 2.64 3.022451786e+01 2.66 2.867316437e+01 2.68 2.719667575e+01 2.70 2.579166146e+01 2.72 2.445489181e+01 2.74 2.318328303e+01 2.76 2.197388442e+01 2.78 2.082386743e+01 2.80 1.973051648e+01 2.82 1.869122127e+01 2.84 1.770338195e+01 2.86 1.676417707e+01 2.88 1.587158001e+01 2.90 1.502378376e+01 2.92 1.421857109e+01 2.94 1.345381954e+01 2.96 1.272749769e+01 2.98 1.203766199e+01 3.00 1.138245433e+01 3.02 1.076009993e+01 3.04 1.016890561e+01 3.06 9.607239122e+00 3.08 9.073558761e+00 3.10 8.566447541e+00 3.12 8.084521989e+00 3.14 7.626473652e+00 3.16 7.191067194e+00 3.18 6.777086780e+00 3.20 6.383438003e+00 3.22 6.009169130e+00 3.24 5.653306263e+00 3.26 5.314936093e+00 3.28 4.993202181e+00 3.30 4.687301117e+00 3.32 4.396478591e+00 3.34 4.120025463e+00 3.36 3.857273885e+00 3.38 3.607593545e+00 3.40 3.370388084e+00 3.42 3.145091752e+00 3.44 2.931166312e+00 3.46 2.728098268e+00 3.48 2.535396389e+00 3.50 2.352589579e+00 3.52 2.179225065e+00 3.54 2.014866911e+00 3.56 1.859094831e+00 3.58 1.711503275e+00 3.60 1.571700771e+00 3.62 1.439309469e+00 3.64 1.313964874e+00 3.66 1.195315715e+00 3.68 1.082903260e+00 3.70 9.765371136e-01 3.72 8.759190002e-01 3.74 7.807454978e-01 3.76 6.906027883e-01 3.78 6.051235130e-01 3.80 5.243447486e-01 3.82 4.480052162e-01 3.84 3.758597864e-01 3.86 3.076788864e-01 3.88 2.432478616e-01 3.90 1.823662983e-01 3.92 1.248473120e-01 3.94 7.051680806e-02 3.96 1.921272160e-02 3.98 -2.921575417e-02 4.00 -7.490894437e-02 4.02 -1.179974645e-01 4.04 -1.586029805e-01 4.06 -1.968389493e-01 4.08 -2.328113327e-01 4.10 -2.666192788e-01 4.12 -2.983557663e-01 4.14 -3.281082058e-01 4.16 -3.559589977e-01 4.18 -3.819860425e-01 4.20 -4.062632034e-01 4.22 -4.288607214e-01 4.24 -4.498455835e-01 4.26 -4.692818459e-01 4.28 -4.872309139e-01 4.30 -5.037517832e-01 4.32 -5.189102394e-01 4.34 -5.328169844e-01 4.36 -5.454452248e-01 4.38 -5.568483558e-01 4.40 -5.670777932e-01 4.42 -5.761830728e-01 4.44 -5.842119443e-01 4.46 -5.912104524e-01 4.48 -5.972230075e-01 4.50 -6.024183837e-01 4.52 -6.067313538e-01 4.54 -6.101525401e-01 4.56 -6.127252046e-01 4.58 -6.144905829e-01 4.60 -6.154880021e-01 4.62 -6.157549969e-01 4.64 -6.153274196e-01 4.66 -6.142395474e-01 4.68 -6.125241852e-01 4.70 -6.102127635e-01 4.72 -6.073354323e-01 4.74 -6.039211503e-01 4.76 -5.999977688e-01 4.78 -5.955921111e-01 4.80 -5.907300467e-01 4.82 -5.854365602e-01 4.84 -5.797358150e-01 4.86 -5.736512119e-01 4.88 -5.672054420e-01 4.90 -5.604205347e-01 4.92 -5.533179001e-01 4.94 -5.459183666e-01 4.96 -5.382422134e-01 4.98 -5.303091982e-01 5.00 -5.221385802e-01 5.02 -5.137491389e-01 5.04 -5.051591887e-01 5.06 -4.963865901e-01 5.08 -4.874487572e-01 5.10 -4.783626621e-01 5.12 -4.691448371e-01 5.14 -4.598113745e-01 5.16 -4.503779241e-01 5.18 -4.408596900e-01 5.20 -4.312714258e-01 5.22 -4.216274297e-01 5.24 -4.119415384e-01 5.26 -4.022271222e-01 5.28 -3.924970796e-01 5.30 -3.827638327e-01 5.32 -3.730393239e-01 5.34 -3.633350131e-01 5.36 -3.536618768e-01 5.38 -3.440304079e-01 5.40 -3.344506175e-01 5.42 -3.249320382e-01 5.44 -3.154837283e-01 5.46 -3.061142782e-01 5.48 -2.968318180e-01 5.50 -2.876440263e-01 5.52 -2.785581401e-01 5.54 -2.695809659e-01 5.56 -2.607188917e-01 5.58 -2.519778997e-01 5.60 -2.433635789e-01 5.62 -2.348811392e-01 5.64 -2.265354242e-01 5.66 -2.183309251e-01 5.68 -2.102717935e-01 5.70 -2.023618541e-01 5.72 -1.946046172e-01 5.74 -1.870032896e-01 5.76 -1.795607856e-01 5.78 -1.722797366e-01 5.80 -1.651625000e-01 5.82 -1.582111671e-01 5.84 -1.514275696e-01 5.86 -1.448132863e-01 5.88 -1.383696474e-01 5.90 -1.320977393e-01 5.92 -1.259984077e-01 5.94 -1.200722608e-01 5.96 -1.143196712e-01 5.98 -1.087407782e-01 6.00 -1.033354893e-01