# 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 = Cr2Fe # 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 5.416005248e+03 0.90 4.962602740e+03 0.92 4.552679075e+03 0.94 4.180346691e+03 0.96 3.841641169e+03 0.98 3.533144439e+03 1.00 3.251465794e+03 1.02 2.993617496e+03 1.04 2.757387046e+03 1.06 2.541322607e+03 1.08 2.343554569e+03 1.10 2.161967644e+03 1.12 1.994878965e+03 1.14 1.840898902e+03 1.16 1.698876699e+03 1.18 1.567912650e+03 1.20 1.447061581e+03 1.22 1.335221408e+03 1.24 1.231518727e+03 1.26 1.135224191e+03 1.28 1.045668816e+03 1.30 9.622730524e+02 1.32 8.845430269e+02 1.34 8.121928206e+02 1.36 7.451334892e+02 1.38 6.831629277e+02 1.40 6.257136064e+02 1.42 5.722349801e+02 1.44 5.224059578e+02 1.46 4.759789020e+02 1.48 4.326950107e+02 1.50 3.923306896e+02 1.52 3.546911035e+02 1.54 3.195859312e+02 1.56 2.868217551e+02 1.58 2.562256792e+02 1.60 2.276681048e+02 1.62 2.010106142e+02 1.64 1.761076228e+02 1.66 1.528687290e+02 1.68 1.312109081e+02 1.70 1.110267897e+02 1.72 9.236542564e+01 1.74 7.508567200e+01 1.76 5.931257294e+01 1.78 4.650923880e+01 1.80 3.635008847e+01 1.82 2.829414234e+01 1.84 2.190483395e+01 1.86 1.682967630e+01 1.88 1.279472668e+01 1.90 9.586847939e+00 1.92 7.037056130e+00 1.94 5.010237795e+00 1.96 3.398252714e+00 1.98 2.114116731e+00 2.00 1.087543894e+00 2.02 2.623220907e-01 2.04 -4.040648864e-01 2.06 -9.449007859e-01 2.08 -1.386521273e+00 2.10 -1.749698315e+00 2.12 -2.050197726e+00 2.14 -2.299978391e+00 2.16 -2.507971631e+00 2.18 -2.681263745e+00 2.20 -2.825036493e+00 2.22 -2.942780173e+00 2.24 -3.036953826e+00 2.26 -3.109547694e+00 2.28 -3.162650917e+00 2.30 -3.198979999e+00 2.32 -3.222355147e+00 2.34 -3.237518696e+00 2.36 -3.248485508e+00 2.38 -3.256797488e+00 2.40 -3.261603412e+00 2.42 -3.261420429e+00 2.44 -3.255336669e+00 2.46 -3.243221909e+00 2.48 -3.225417503e+00 2.50 -3.202308339e+00 2.52 -3.174274376e+00 2.54 -3.141695700e+00 2.56 -3.104946316e+00 2.58 -3.064261778e+00 2.60 -3.019849619e+00 2.62 -2.972196360e+00 2.64 -2.921861916e+00 2.66 -2.869442919e+00 2.68 -2.815566491e+00 2.70 -2.760886658e+00 2.72 -2.705907167e+00 2.74 -2.651000395e+00 2.76 -2.596471332e+00 2.78 -2.542594422e+00 2.80 -2.489663574e+00 2.82 -2.437991361e+00 2.84 -2.387841682e+00 2.86 -2.339469551e+00 2.88 -2.293125635e+00 2.90 -2.249033120e+00 2.92 -2.207192839e+00 2.94 -2.167462417e+00 2.96 -2.129655875e+00 2.98 -2.093528417e+00 3.00 -2.058831870e+00 3.02 -2.025318539e+00 3.04 -1.992740502e+00 3.06 -1.960842940e+00 3.08 -1.929364913e+00 3.10 -1.898044359e+00 3.12 -1.866617704e+00 3.14 -1.834819155e+00 3.16 -1.802379871e+00 3.18 -1.769101976e+00 3.20 -1.735008792e+00 3.22 -1.700161824e+00 3.24 -1.664622612e+00 3.26 -1.628464512e+00 3.28 -1.591794738e+00 3.30 -1.554777549e+00 3.32 -1.517627187e+00 3.34 -1.480564346e+00 3.36 -1.443762374e+00 3.38 -1.407301835e+00 3.40 -1.371201380e+00 3.42 -1.335468613e+00 3.44 -1.300144412e+00 3.46 -1.265249609e+00 3.48 -1.230764125e+00 3.50 -1.196660877e+00 3.52 -1.162905974e+00 3.54 -1.129457091e+00 3.56 -1.096261479e+00 3.58 -1.063253644e+00 3.60 -1.030352781e+00 3.62 -9.974603100e-01 3.64 -9.644581961e-01 3.66 -9.312094598e-01 3.68 -8.975632763e-01 3.70 -8.633684563e-01 3.72 -8.285017374e-01 3.74 -7.929262817e-01 3.76 -7.567589236e-01 3.78 -7.203217615e-01 3.80 -6.841844760e-01 3.82 -6.491374313e-01 3.84 -6.160589788e-01 3.86 -5.856955068e-01 3.88 -5.584487460e-01 3.90 -5.342872632e-01 3.92 -5.128283628e-01 3.94 -4.935209478e-01 3.96 -4.758320192e-01 3.98 -4.593621555e-01 4.00 -4.438835008e-01 4.02 -4.293279688e-01 4.04 -4.157193815e-01 4.06 -4.030915051e-01 4.08 -3.914709439e-01 4.10 -3.808584644e-01 4.12 -3.711742652e-01 4.14 -3.623039228e-01 4.16 -3.542289550e-01 4.18 -3.469227466e-01 4.20 -3.403485908e-01 4.22 -3.344614123e-01 4.24 -3.292094610e-01 4.26 -3.245357346e-01 4.28 -3.204293583e-01 4.30 -3.167938809e-01 4.32 -3.134627614e-01 4.34 -3.102914668e-01 4.36 -3.071513139e-01 4.38 -3.039257122e-01 4.40 -3.005052781e-01 4.42 -2.967868570e-01 4.44 -2.926801563e-01 4.46 -2.880914280e-01 4.48 -2.829200938e-01 4.50 -2.770781895e-01 4.52 -2.704669536e-01 4.54 -2.630694632e-01 4.56 -2.548756534e-01 4.58 -2.458859236e-01 4.60 -2.361478737e-01 4.62 -2.258074037e-01 4.64 -2.151548675e-01 4.66 -2.046318750e-01 4.68 -1.947636349e-01 4.70 -1.860147189e-01 4.72 -1.786350925e-01 4.74 -1.726031927e-01 4.76 -1.676822943e-01 4.78 -1.635471181e-01 4.80 -1.598948912e-01 4.82 -1.564975265e-01 4.84 -1.532181098e-01 4.86 -1.500031701e-01 4.88 -1.468260894e-01 4.90 -1.436258912e-01 4.92 -1.404361840e-01 4.94 -1.372905091e-01 4.96 -1.342147022e-01 4.98 -1.312281239e-01 5.00 -1.283447084e-01 5.02 -1.255738580e-01 5.04 -1.229212076e-01 5.06 -1.204427477e-01 5.08 -1.181140809e-01 5.10 -1.158290480e-01 5.12 -1.134933179e-01 5.14 -1.110193164e-01 5.16 -1.083209304e-01 5.18 -1.053077692e-01 5.20 -1.018788201e-01 5.22 -9.791552939e-02 5.24 -9.327481872e-02 5.26 -8.778319235e-02 5.28 -8.119682952e-02 5.30 -7.345135270e-02 5.32 -6.464887726e-02 5.34 -5.501364100e-02 5.36 -4.493174631e-02 5.38 -3.494639212e-02 5.40 -2.567997102e-02 5.42 -1.769185218e-02 5.44 -1.133404701e-02 5.46 -6.682108228e-03 5.48 -3.568733812e-03 5.50 -1.681649327e-03 5.52 -6.670177892e-04 5.54 -2.031650191e-04 5.56 -3.849959443e-05 5.58 -2.304717271e-06 5.60 -1.306944945e-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