# 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 = Li2Rb # 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 6.614930090e+02 1.12 6.181435334e+02 1.14 5.780290593e+02 1.16 5.408752234e+02 1.18 5.064282994e+02 1.20 4.744661762e+02 1.22 4.447803879e+02 1.24 4.171832778e+02 1.26 3.915041636e+02 1.28 3.675876665e+02 1.30 3.452941046e+02 1.32 3.244983425e+02 1.34 3.050832527e+02 1.36 2.869413085e+02 1.38 2.699796104e+02 1.40 2.541108243e+02 1.42 2.392525349e+02 1.44 2.253351787e+02 1.46 2.122932404e+02 1.48 2.000655440e+02 1.50 1.885967640e+02 1.52 1.778329165e+02 1.54 1.677289746e+02 1.56 1.582420686e+02 1.58 1.493307164e+02 1.60 1.409554481e+02 1.62 1.330821996e+02 1.64 1.256759477e+02 1.66 1.187078180e+02 1.68 1.121483326e+02 1.70 1.059713769e+02 1.72 1.001515115e+02 1.74 9.466616389e+01 1.76 8.949266981e+01 1.78 8.461126346e+01 1.80 8.000441376e+01 1.82 7.565506394e+01 1.84 7.154708195e+01 1.86 6.766544184e+01 1.88 6.399652777e+01 1.90 6.052796832e+01 1.92 5.724793084e+01 1.94 5.414543643e+01 1.96 5.121005838e+01 1.98 4.843119813e+01 2.00 4.580184973e+01 2.02 4.331324164e+01 2.04 4.095767443e+01 2.06 3.872776012e+01 2.08 3.661643221e+01 2.10 3.461703910e+01 2.12 3.272331047e+01 2.14 3.092926342e+01 2.16 2.922862276e+01 2.18 2.761717579e+01 2.20 2.608991524e+01 2.22 2.464215605e+01 2.24 2.326894855e+01 2.26 2.196646487e+01 2.28 2.073154811e+01 2.30 1.956060474e+01 2.32 1.845028824e+01 2.34 1.739750188e+01 2.36 1.639867324e+01 2.38 1.545194408e+01 2.40 1.455489349e+01 2.42 1.370513411e+01 2.44 1.290042197e+01 2.46 1.213863637e+01 2.48 1.141776217e+01 2.50 1.073587491e+01 2.52 1.009112838e+01 2.54 9.481744777e+00 2.56 8.906007050e+00 2.58 8.362253249e+00 2.60 7.848720171e+00 2.62 7.363919506e+00 2.64 6.906320500e+00 2.66 6.474552361e+00 2.68 6.066778583e+00 2.70 5.682273825e+00 2.72 5.319657492e+00 2.74 4.977611656e+00 2.76 4.654880149e+00 2.78 4.350267933e+00 2.80 4.062640628e+00 2.82 3.790924141e+00 2.84 3.534104301e+00 2.86 3.291226430e+00 2.88 3.061394791e+00 2.90 2.843771836e+00 2.92 2.637577239e+00 2.94 2.442086653e+00 2.96 2.256630188e+00 2.98 2.080590597e+00 3.00 1.913401174e+00 3.02 1.754543378e+00 3.04 1.603374467e+00 3.06 1.459630432e+00 3.08 1.322966860e+00 3.10 1.193021581e+00 3.12 1.069467179e+00 3.14 9.520075931e-01 3.16 8.403747509e-01 3.18 7.342995650e-01 3.20 6.335609844e-01 3.22 5.379950085e-01 3.24 4.474110103e-01 3.26 3.616321900e-01 3.28 2.804931451e-01 3.30 2.038376971e-01 3.32 1.315169781e-01 3.34 6.338777580e-02 3.36 -6.888675693e-04 3.38 -6.084881647e-02 3.40 -1.172257755e-01 3.42 -1.699520133e-01 3.44 -2.191588957e-01 3.46 -2.649772475e-01 3.48 -3.075375633e-01 3.50 -3.471775886e-01 3.52 -3.840580060e-01 3.54 -4.179663352e-01 3.56 -4.490506627e-01 3.58 -4.774551985e-01 3.60 -5.033203529e-01 3.62 -5.267827567e-01 3.64 -5.479752353e-01 3.66 -5.670267458e-01 3.68 -5.840622869e-01 3.70 -5.992027901e-01 3.72 -6.127799116e-01 3.74 -6.247015116e-01 3.76 -6.350197834e-01 3.78 -6.438454379e-01 3.80 -6.512836208e-01 3.82 -6.574339583e-01 3.84 -6.623906204e-01 3.86 -6.662424064e-01 3.88 -6.690728510e-01 3.90 -6.709603526e-01 3.92 -6.719783213e-01 3.94 -6.721953461e-01 3.96 -6.716753789e-01 3.98 -6.704779325e-01 4.00 -6.686582898e-01 4.02 -6.662677213e-01 4.04 -6.633537078e-01 4.06 -6.599601644e-01 4.08 -6.561276637e-01 4.10 -6.518936551e-01 4.12 -6.472926777e-01 4.14 -6.423565647e-01 4.16 -6.371146375e-01 4.18 -6.315938885e-01 4.20 -6.258191520e-01 4.22 -6.198132613e-01 4.24 -6.135971942e-01 4.26 -6.071902051e-01 4.28 -6.006099461e-01 4.30 -5.938725756e-01 4.32 -5.869928586e-01 4.34 -5.799842563e-01 4.36 -5.728590095e-01 4.38 -5.656282147e-01 4.40 -5.583018951e-01 4.42 -5.508890676e-01 4.44 -5.433978072e-01 4.46 -5.358353089e-01 4.48 -5.282079484e-01 4.50 -5.205843109e-01 4.52 -5.129160398e-01 4.54 -5.051827972e-01 4.56 -4.973906952e-01 4.58 -4.895449999e-01 4.60 -4.816502293e-01 4.62 -4.737102492e-01 4.64 -4.657283668e-01 4.66 -4.577074214e-01 4.68 -4.496498727e-01 4.70 -4.415578841e-01 4.72 -4.334334026e-01 4.74 -4.252782346e-01 4.76 -4.170941156e-01 4.78 -4.088827759e-01 4.80 -4.006460005e-01 4.82 -3.923856833e-01 4.84 -3.841038753e-01 4.86 -3.758028279e-01 4.88 -3.674850288e-01 4.90 -3.591532337e-01 4.92 -3.508104903e-01 4.94 -3.424601577e-01 4.96 -3.341059199e-01 4.98 -3.257517930e-01 5.00 -3.174021280e-01 5.02 -3.090616077e-01 5.04 -3.007352393e-01 5.06 -2.924283418e-01 5.08 -2.841465295e-01 5.10 -2.758956915e-01 5.12 -2.676819677e-01 5.14 -2.595117211e-01 5.16 -2.513915079e-01 5.18 -2.433280445e-01 5.20 -2.353281734e-01 5.22 -2.273988261e-01 5.24 -2.195543369e-01 5.26 -2.118832178e-01 5.28 -2.042900759e-01 5.30 -1.967833122e-01 5.32 -1.893710889e-01 5.34 -1.820612985e-01 5.36 -1.748615355e-01 5.38 -1.677790709e-01 5.40 -1.608208266e-01 5.42 -1.539933518e-01 5.44 -1.473028013e-01 5.46 -1.407549157e-01 5.48 -1.343550028e-01 5.50 -1.281079231e-01 5.52 -1.220180756e-01 5.54 -1.160893877e-01 5.56 -1.103253069e-01 5.58 -1.047287955e-01 5.60 -9.930232766e-02 5.62 -9.404788920e-02 5.64 -8.896698033e-02 5.66 -8.406062062e-02 5.68 -7.932935661e-02 5.70 -7.477327184e-02 5.72 -7.039199917e-02 5.74 -6.618473521e-02 5.76 -6.215025682e-02 5.78 -5.828693935e-02 5.80 -5.459277660e-02 5.82 -5.106540224e-02 5.84 -4.770211241e-02 5.86 -4.449988944e-02 5.88 -4.145542642e-02 5.90 -3.856515238e-02 5.92 -3.582525790e-02 5.94 -3.323172103e-02 5.96 -3.078033317e-02 5.98 -2.846672482e-02 6.00 -2.628639110e-02