# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr2Ni # 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 1.646138109e+03 0.90 1.506677867e+03 0.92 1.380361428e+03 0.94 1.265893252e+03 0.96 1.162031154e+03 0.98 1.067616952e+03 1.00 9.815745807e+02 1.02 9.029520067e+02 1.04 8.309786133e+02 1.06 7.649613610e+02 1.08 7.043232812e+02 1.10 6.486268510e+02 1.12 5.974576099e+02 1.14 5.503894511e+02 1.16 5.070340477e+02 1.18 4.670316482e+02 1.20 4.300436577e+02 1.22 3.957524111e+02 1.24 3.638735932e+02 1.26 3.342011740e+02 1.28 3.065696981e+02 1.30 2.808219610e+02 1.32 2.568370753e+02 1.34 2.345201169e+02 1.36 2.137684609e+02 1.38 1.944859046e+02 1.40 1.765861758e+02 1.42 1.599924075e+02 1.44 1.446346451e+02 1.46 1.304326977e+02 1.48 1.173030543e+02 1.50 1.051793803e+02 1.52 9.399548621e+01 1.54 8.368031739e+01 1.56 7.416982815e+01 1.58 6.541192470e+01 1.60 5.736085203e+01 1.62 4.996469820e+01 1.64 4.316651731e+01 1.66 3.691289280e+01 1.68 3.115351568e+01 1.70 2.585490854e+01 1.72 2.116568240e+01 1.74 1.703970010e+01 1.76 1.340538376e+01 1.78 1.040496057e+01 1.80 7.963896578e+00 1.82 5.974104637e+00 1.84 4.349741362e+00 1.86 3.021726865e+00 1.88 1.935885412e+00 1.90 1.048961252e+00 1.92 3.255983147e-01 1.94 -2.635675837e-01 1.96 -7.434386454e-01 1.98 -1.136308933e+00 2.00 -1.461660876e+00 2.02 -1.735016827e+00 2.04 -1.965553844e+00 2.06 -2.159874745e+00 2.08 -2.324026147e+00 2.10 -2.463430555e+00 2.12 -2.582565790e+00 2.14 -2.685088980e+00 2.16 -2.773753016e+00 2.18 -2.850903229e+00 2.20 -2.918224011e+00 2.22 -2.976834941e+00 2.24 -3.027724505e+00 2.26 -3.071978604e+00 2.28 -3.110901527e+00 2.30 -3.145805187e+00 2.32 -3.177515064e+00 2.34 -3.205984522e+00 2.36 -3.231146426e+00 2.38 -3.252981889e+00 2.40 -3.271160201e+00 2.42 -3.285280252e+00 2.44 -3.294984273e+00 2.46 -3.299845465e+00 2.48 -3.299392834e+00 2.50 -3.293145085e+00 2.52 -3.280570494e+00 2.54 -3.261132656e+00 2.56 -3.234388516e+00 2.58 -3.200467385e+00 2.60 -3.159785078e+00 2.62 -3.112998618e+00 2.64 -3.060814605e+00 2.66 -3.003972226e+00 2.68 -2.943236326e+00 2.70 -2.879411601e+00 2.72 -2.813329959e+00 2.74 -2.745789533e+00 2.76 -2.677517081e+00 2.78 -2.609211032e+00 2.80 -2.541608029e+00 2.82 -2.475407392e+00 2.84 -2.411126761e+00 2.86 -2.349228386e+00 2.88 -2.290091704e+00 2.90 -2.234019893e+00 2.92 -2.181099189e+00 2.94 -2.131300565e+00 2.96 -2.084569910e+00 2.98 -2.040738898e+00 3.00 -1.999485430e+00 3.02 -1.960462945e+00 3.04 -1.923328572e+00 3.06 -1.887741502e+00 3.08 -1.853359369e+00 3.10 -1.819837591e+00 3.12 -1.786828568e+00 3.14 -1.753980592e+00 3.16 -1.720936509e+00 3.18 -1.687407147e+00 3.20 -1.653321198e+00 3.22 -1.618642923e+00 3.24 -1.583349775e+00 3.26 -1.547479763e+00 3.28 -1.511140667e+00 3.30 -1.474544083e+00 3.32 -1.437991978e+00 3.34 -1.401781970e+00 3.36 -1.366093498e+00 3.38 -1.330939417e+00 3.40 -1.296269683e+00 3.42 -1.262072178e+00 3.44 -1.228403956e+00 3.46 -1.195310331e+00 3.48 -1.162785316e+00 3.50 -1.130820123e+00 3.52 -1.099405693e+00 3.54 -1.068532710e+00 3.56 -1.038191618e+00 3.58 -1.008372635e+00 3.60 -9.790657695e-01 3.62 -9.502608294e-01 3.64 -9.219474352e-01 3.66 -8.941150413e-01 3.68 -8.667529330e-01 3.70 -8.398502532e-01 3.72 -8.133973258e-01 3.74 -7.873890023e-01 3.76 -7.618210474e-01 3.78 -7.366891201e-01 3.80 -7.119887753e-01 3.82 -6.877154821e-01 3.84 -6.638646201e-01 3.86 -6.404315005e-01 3.88 -6.174113569e-01 3.90 -5.947993599e-01 3.92 -5.725908617e-01 3.94 -5.508015975e-01 3.96 -5.294832016e-01 3.98 -5.086909051e-01 4.00 -4.884799561e-01 4.02 -4.689055444e-01 4.04 -4.500227449e-01 4.06 -4.318867800e-01 4.08 -4.145525808e-01 4.10 -3.980679405e-01 4.12 -3.824359920e-01 4.14 -3.676436973e-01 4.16 -3.536774566e-01 4.18 -3.405241727e-01 4.20 -3.281699988e-01 4.22 -3.166016645e-01 4.24 -3.058052514e-01 4.26 -2.957666836e-01 4.28 -2.864723702e-01 4.30 -2.779074394e-01 4.32 -2.700568203e-01 4.34 -2.629064133e-01 4.36 -2.564395653e-01 4.38 -2.506391193e-01 4.40 -2.454878091e-01 4.42 -2.409382224e-01 4.44 -2.368963028e-01 4.46 -2.332638609e-01 4.48 -2.299458106e-01 4.50 -2.268807086e-01 4.52 -2.240183831e-01 4.54 -2.213053503e-01 4.56 -2.186957551e-01 4.58 -2.161448346e-01 4.60 -2.136166286e-01 4.62 -2.109967071e-01 4.64 -2.083014506e-01 4.66 -2.056984912e-01 4.68 -2.033747488e-01 4.70 -2.014932581e-01 4.72 -2.001591020e-01 4.74 -1.993992368e-01 4.76 -1.989752988e-01 4.78 -1.986882359e-01 4.80 -1.983922811e-01 4.82 -1.979741895e-01 4.84 -1.973486342e-01 4.86 -1.964568038e-01 4.88 -1.952347585e-01 4.90 -1.936061536e-01 4.92 -1.916107627e-01 4.94 -1.892917049e-01 4.96 -1.866862177e-01 4.98 -1.838262054e-01 5.00 -1.807367593e-01 5.02 -1.774270495e-01 5.04 -1.739308667e-01 5.06 -1.703297584e-01 5.08 -1.666270085e-01 5.10 -1.627466972e-01 5.12 -1.586188382e-01 5.14 -1.541748766e-01 5.16 -1.493429350e-01 5.18 -1.440426851e-01 5.20 -1.381798371e-01 5.22 -1.316405142e-01 5.24 -1.242863609e-01 5.26 -1.159520070e-01 5.28 -1.064137536e-01 5.30 -9.562398830e-02 5.32 -8.371003628e-02 5.34 -7.094581809e-02 5.36 -5.779648312e-02 5.38 -4.490650270e-02 5.40 -3.300999407e-02 5.42 -2.277150888e-02 5.44 -1.461434706e-02 5.46 -8.631419503e-03 5.48 -4.616483674e-03 5.50 -2.177514016e-03 5.52 -8.641897578e-04 5.54 -2.632916099e-04 5.56 -4.989834606e-05 5.58 -2.987149142e-06 5.60 -1.693936855e-11 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