# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = HeW2 # 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 3.047457889e+02 0.88 2.818660943e+02 0.90 2.610831932e+02 0.92 2.420700270e+02 0.94 2.248899372e+02 0.96 2.092682800e+02 0.98 1.945997057e+02 1.00 1.807142183e+02 1.02 1.677813319e+02 1.04 1.560959832e+02 1.06 1.451877877e+02 1.08 1.349032976e+02 1.10 1.252813426e+02 1.12 1.162979091e+02 1.14 1.078967323e+02 1.16 1.000449970e+02 1.18 9.262428647e+01 1.20 8.561081194e+01 1.22 7.902748548e+01 1.24 7.289316445e+01 1.26 6.726392988e+01 1.28 6.207113350e+01 1.30 5.725946068e+01 1.32 5.286335938e+01 1.34 4.886832429e+01 1.36 4.516077935e+01 1.38 4.167668345e+01 1.40 3.839911868e+01 1.42 3.531370048e+01 1.44 3.239922532e+01 1.46 2.965127758e+01 1.48 2.706795602e+01 1.50 2.463154389e+01 1.52 2.230998469e+01 1.54 2.009777076e+01 1.56 1.799960684e+01 1.58 1.601991745e+01 1.60 1.418222733e+01 1.62 1.255954025e+01 1.64 1.115542818e+01 1.66 9.893151738e+00 1.68 8.724142537e+00 1.70 7.631704985e+00 1.72 6.604321055e+00 1.74 5.632225978e+00 1.76 4.732775786e+00 1.78 3.915204791e+00 1.80 3.177442621e+00 1.82 2.515946514e+00 1.84 1.922419572e+00 1.86 1.387843362e+00 1.88 9.035714958e-01 1.90 4.609086657e-01 1.92 5.388130999e-02 1.94 -3.218563625e-01 1.96 -6.694707383e-01 1.98 -9.860704326e-01 2.00 -1.270490506e+00 2.02 -1.523947349e+00 2.04 -1.747795623e+00 2.06 -1.943678131e+00 2.08 -2.113834614e+00 2.10 -2.260622495e+00 2.12 -2.391235831e+00 2.14 -2.515797294e+00 2.16 -2.637872134e+00 2.18 -2.759707622e+00 2.20 -2.881693510e+00 2.22 -3.003565810e+00 2.24 -3.123612439e+00 2.26 -3.230972078e+00 2.28 -3.311995946e+00 2.30 -3.359532664e+00 2.32 -3.384227679e+00 2.34 -3.399697416e+00 2.36 -3.414980040e+00 2.38 -3.432210492e+00 2.40 -3.451624309e+00 2.42 -3.472894983e+00 2.44 -3.495696658e+00 2.46 -3.519625678e+00 2.48 -3.543236263e+00 2.50 -3.564473565e+00 2.52 -3.582035441e+00 2.54 -3.594884137e+00 2.56 -3.602023154e+00 2.58 -3.603155540e+00 2.60 -3.598604344e+00 2.62 -3.588136481e+00 2.64 -3.571420786e+00 2.66 -3.548098352e+00 2.68 -3.517788881e+00 2.70 -3.480223268e+00 2.72 -3.435683393e+00 2.74 -3.385655499e+00 2.76 -3.331266923e+00 2.78 -3.272949572e+00 2.80 -3.211096108e+00 2.82 -3.146090376e+00 2.84 -3.078306292e+00 2.86 -3.008106713e+00 2.88 -2.935842299e+00 2.90 -2.861988779e+00 2.92 -2.787461268e+00 2.94 -2.713251748e+00 2.96 -2.640334704e+00 2.98 -2.569665529e+00 3.00 -2.502178318e+00 3.02 -2.438440154e+00 3.04 -2.378068203e+00 3.06 -2.320539656e+00 3.08 -2.265252984e+00 3.10 -2.211548458e+00 3.12 -2.158766538e+00 3.14 -2.106397506e+00 3.16 -2.054306724e+00 3.18 -2.002417723e+00 3.20 -1.950654426e+00 3.22 -1.898941152e+00 3.24 -1.847202595e+00 3.26 -1.795363862e+00 3.28 -1.743350143e+00 3.30 -1.691076390e+00 3.32 -1.638495268e+00 3.34 -1.586295924e+00 3.36 -1.535517629e+00 3.38 -1.486356881e+00 3.40 -1.438683142e+00 3.42 -1.392364946e+00 3.44 -1.347271366e+00 3.46 -1.303271814e+00 3.48 -1.260236205e+00 3.50 -1.218035061e+00 3.52 -1.176533391e+00 3.54 -1.135573195e+00 3.56 -1.094991466e+00 3.58 -1.054625609e+00 3.60 -1.014313914e+00 3.62 -9.738933873e-01 3.64 -9.332618822e-01 3.66 -8.924390383e-01 3.68 -8.514711521e-01 3.70 -8.105024460e-01 3.72 -7.693342349e-01 3.74 -7.281773113e-01 3.76 -6.873404028e-01 3.78 -6.475050992e-01 3.80 -6.059832198e-01 3.82 -5.618075829e-01 3.84 -5.227792970e-01 3.86 -4.900435390e-01 3.88 -4.560909955e-01 3.90 -4.172809821e-01 3.92 -3.745156373e-01 3.94 -3.273103944e-01 3.96 -2.764260925e-01 3.98 -2.223487176e-01 4.00 -1.684507920e-01 4.02 -1.188758992e-01 4.04 -7.553614644e-02 4.06 -3.897380874e-02 4.08 -8.955185614e-03 4.10 1.509218706e-02 4.12 3.383711539e-02 4.14 4.797384818e-02 4.16 5.816536963e-02 4.18 6.502553386e-02 4.20 6.912377349e-02 4.22 7.099891592e-02 4.24 7.117365245e-02 4.26 7.015511157e-02 4.28 6.821430378e-02 4.30 6.548681424e-02 4.32 6.210761364e-02 4.34 5.821167270e-02 4.36 5.393396212e-02 4.38 4.940945260e-02 4.40 4.477311485e-02 4.42 4.015608001e-02 4.44 3.563362274e-02 4.46 3.123882036e-02 4.48 2.700371004e-02 4.50 2.296032894e-02 4.52 1.914071422e-02 4.54 1.557690304e-02 4.56 1.230093256e-02 4.58 9.344839943e-03 4.60 6.740662352e-03 4.62 4.520436946e-03 4.64 2.716400673e-03 4.66 1.363320906e-03 4.68 4.976621572e-04 4.70 1.026332585e-04 4.72 2.981883116e-06 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00