# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Liyanage-L-S-I-Kim-S-G-Houze-J-et-al--Fe-C # implementation = 2014--Liyanage-L-S-I--Fe-C--LAMMPS--ipr2 # composition = C2Fe # 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 4.085789018e+02 0.86 3.763141057e+02 0.88 3.456711573e+02 0.90 3.166149833e+02 0.92 2.891464396e+02 0.94 2.632790539e+02 0.96 2.390246311e+02 0.98 2.163850684e+02 1.00 1.953483506e+02 1.02 1.758871701e+02 1.04 1.579599380e+02 1.06 1.415123606e+02 1.08 1.264787665e+02 1.10 1.127845567e+02 1.12 1.003490362e+02 1.14 8.908796011e+01 1.16 7.891593584e+01 1.18 6.974828527e+01 1.20 6.150209783e+01 1.22 5.409735753e+01 1.24 4.745780851e+01 1.26 4.151154757e+01 1.28 3.619140925e+01 1.30 3.143517508e+01 1.32 2.718561837e+01 1.34 2.339018376e+01 1.36 2.000097941e+01 1.38 1.697485517e+01 1.40 1.427311668e+01 1.42 1.186120389e+01 1.44 9.708358739e+00 1.46 7.787292647e+00 1.48 6.073861257e+00 1.50 4.546752194e+00 1.52 3.187195505e+00 1.54 1.978853548e+00 1.56 9.073250054e-01 1.58 -4.047740193e-02 1.60 -8.764671042e-01 1.62 -1.611485557e+00 1.64 -2.255395420e+00 1.66 -2.817165774e+00 1.68 -3.304950065e+00 1.70 -3.726157398e+00 1.72 -4.087517742e+00 1.74 -4.395141579e+00 1.76 -4.654598411e+00 1.78 -4.871163285e+00 1.80 -5.049698895e+00 1.82 -5.194554523e+00 1.84 -5.309617516e+00 1.86 -5.398361193e+00 1.88 -5.463887881e+00 1.90 -5.508967550e+00 1.92 -5.536072530e+00 1.94 -5.547408913e+00 1.96 -5.544943514e+00 1.98 -5.530430146e+00 2.00 -5.505431883e+00 2.02 -5.471340912e+00 2.04 -5.429396823e+00 2.06 -5.380702860e+00 2.08 -5.326240481e+00 2.10 -5.266882408e+00 2.12 -5.203404315e+00 2.14 -5.136495289e+00 2.16 -5.066767195e+00 2.18 -4.994763044e+00 2.20 -4.920964480e+00 2.22 -4.845798466e+00 2.24 -4.769643245e+00 2.26 -4.692833671e+00 2.28 -4.615665944e+00 2.30 -4.538401842e+00 2.32 -4.461272475e+00 2.34 -4.384481626e+00 2.36 -4.308208721e+00 2.38 -4.232611458e+00 2.40 -4.157828139e+00 2.42 -4.083979740e+00 2.44 -4.011171731e+00 2.46 -3.939495699e+00 2.48 -3.869030765e+00 2.50 -3.799844853e+00 2.52 -3.731995795e+00 2.54 -3.665532318e+00 2.56 -3.600494909e+00 2.58 -3.536916584e+00 2.60 -3.474823576e+00 2.62 -3.414235932e+00 2.64 -3.355168066e+00 2.66 -3.297629238e+00 2.68 -3.241624001e+00 2.70 -3.187151975e+00 2.72 -3.133950985e+00 2.74 -3.080636506e+00 2.76 -3.028922089e+00 2.78 -2.980710303e+00 2.80 -2.933972703e+00 2.82 -2.888690721e+00 2.84 -2.844843590e+00 2.86 -2.802408577e+00 2.88 -2.761361209e+00 2.90 -2.721675487e+00 2.92 -2.683324098e+00 2.94 -2.646278606e+00 2.96 -2.610509642e+00 2.98 -2.575987085e+00 3.00 -2.542680222e+00 3.02 -2.510557912e+00 3.04 -2.479588731e+00 3.06 -2.449741108e+00 3.08 -2.420983451e+00 3.10 -2.393284260e+00 3.12 -2.366612233e+00 3.14 -2.340936357e+00 3.16 -2.316225994e+00 3.18 -2.292450946e+00 3.20 -2.269581530e+00 3.22 -2.247588618e+00 3.24 -2.226443692e+00 3.26 -2.206118878e+00 3.28 -2.186586972e+00 3.30 -2.167821466e+00 3.32 -2.149796562e+00 3.34 -2.132487185e+00 3.36 -2.115868985e+00 3.38 -2.099918340e+00 3.40 -2.084612350e+00 3.42 -2.069928834e+00 3.44 -2.055846319e+00 3.46 -2.042344027e+00 3.48 -2.029401862e+00 3.50 -2.017000395e+00 3.52 -2.005120845e+00 3.54 -1.993745064e+00 3.56 -1.982855514e+00 3.58 -1.972435253e+00 3.60 -1.962467912e+00 3.62 -1.952937676e+00 3.64 -1.943829268e+00 3.66 -1.935127922e+00 3.68 -1.926819373e+00 3.70 -1.918889834e+00 3.72 -1.911325975e+00 3.74 -1.904114912e+00 3.76 -1.897244184e+00 3.78 -1.890701739e+00 3.80 -1.884475918e+00 3.82 -1.878557798e+00 3.84 -1.873140423e+00 3.86 -1.869124143e+00 3.88 -1.867336048e+00 3.90 -1.864769939e+00 3.92 -1.859954004e+00 3.94 -1.855391287e+00 3.96 -1.851072273e+00 3.98 -1.846987125e+00 4.00 -1.843127816e+00 4.02 -1.839493360e+00 4.04 -1.836073460e+00 4.06 -1.832858447e+00 4.08 -1.829839661e+00 4.10 -1.827009120e+00 4.12 -1.824359322e+00 4.14 -1.821883136e+00 4.16 -1.819573724e+00 4.18 -1.817424501e+00 4.20 -1.815429112e+00 4.22 -1.813581404e+00 4.24 -1.811875427e+00 4.26 -1.810305412e+00 4.28 -1.808865773e+00 4.30 -1.807551100e+00 4.32 -1.806356148e+00 4.34 -1.805275840e+00 4.36 -1.804305257e+00 4.38 -1.803439638e+00 4.40 -1.802674372e+00 4.42 -1.799092142e+00 4.44 -1.754312627e+00 4.46 -1.551987869e+00 4.48 -9.552460204e-01 4.50 -1.420582335e-21 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 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