# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Lee-B-J--Fe-C # implementation = 2006--Lee-B-J--Fe-C--LAMMPS--ipr1 # composition = CFe2 # 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 7.475442985e+02 0.74 6.897057060e+02 0.76 6.360954357e+02 0.78 5.864121193e+02 0.80 5.403757227e+02 0.82 4.977260410e+02 0.84 4.582212981e+02 0.86 4.216368416e+02 0.88 3.877639298e+02 0.90 3.564086021e+02 0.92 3.273906293e+02 0.94 3.005425375e+02 0.96 2.757087012e+02 0.98 2.527445011e+02 1.00 2.315155412e+02 1.02 2.118969222e+02 1.04 1.937725673e+02 1.06 1.770345962e+02 1.08 1.615827433e+02 1.10 1.473238195e+02 1.12 1.341712110e+02 1.14 1.220444156e+02 1.16 1.108686112e+02 1.18 1.005742566e+02 1.20 9.109671964e+01 1.22 8.237593344e+01 1.24 7.435607605e+01 1.26 6.698527372e+01 1.28 6.021532507e+01 1.30 5.400144495e+01 1.32 4.830202641e+01 1.34 4.307841954e+01 1.36 3.829472586e+01 1.38 3.391760718e+01 1.40 2.991610788e+01 1.42 2.626148949e+01 1.44 2.292707690e+01 1.46 1.988811521e+01 1.48 1.712163643e+01 1.50 1.460633545e+01 1.52 1.232245449e+01 1.54 1.025167558e+01 1.56 8.377020241e+00 1.58 6.682756239e+00 1.60 5.154310534e+00 1.62 3.778188251e+00 1.64 2.541897161e+00 1.66 1.433877286e+00 1.68 4.434353106e-01 1.70 -4.393165538e-01 1.72 -1.223517543e+00 1.74 -1.917611440e+00 1.76 -2.529404983e+00 1.78 -3.066694648e+00 1.80 -3.536653161e+00 1.82 -3.942322038e+00 1.84 -4.291364080e+00 1.86 -4.591532437e+00 1.88 -4.849400920e+00 1.90 -5.057489891e+00 1.92 -5.227353617e+00 1.94 -5.362713408e+00 1.96 -5.466986678e+00 1.98 -5.543309636e+00 2.00 -5.594558304e+00 2.02 -5.623368070e+00 2.04 -5.632151870e+00 2.06 -5.623117080e+00 2.08 -5.598281222e+00 2.10 -5.559486545e+00 2.12 -5.508413577e+00 2.14 -5.446593690e+00 2.16 -5.375922124e+00 2.18 -5.306189257e+00 2.20 -5.245233187e+00 2.22 -5.152509014e+00 2.24 -5.052439715e+00 2.26 -4.948523475e+00 2.28 -4.841511478e+00 2.30 -4.732080023e+00 2.32 -4.620836733e+00 2.34 -4.508326292e+00 2.36 -4.395035760e+00 2.38 -4.281399475e+00 2.40 -4.167803585e+00 2.42 -4.054590231e+00 2.44 -3.942061407e+00 2.46 -3.830482519e+00 2.48 -3.720085662e+00 2.50 -3.611072645e+00 2.52 -3.503617767e+00 2.54 -3.397870380e+00 2.56 -3.293957234e+00 2.58 -3.191984644e+00 2.60 -3.092040467e+00 2.62 -2.994195926e+00 2.64 -2.898507273e+00 2.66 -2.805017321e+00 2.68 -2.713756836e+00 2.70 -2.624745822e+00 2.72 -2.537994683e+00 2.74 -2.453505290e+00 2.76 -2.371271952e+00 2.78 -2.291282306e+00 2.80 -2.213518112e+00 2.82 -2.137955995e+00 2.84 -2.064568104e+00 2.86 -1.993322711e+00 2.88 -1.924184764e+00 2.90 -1.857116372e+00 2.92 -1.792077253e+00 2.94 -1.729025134e+00 2.96 -1.667916109e+00 2.98 -1.608704967e+00 3.00 -1.551345476e+00 3.02 -1.495790644e+00 3.04 -1.441868200e+00 3.06 -1.376424622e+00 3.08 -1.234385088e+00 3.10 -9.290224331e-01 3.12 -6.507239419e-01 3.14 -6.190576905e-01 3.16 -5.885936889e-01 3.18 -5.592857705e-01 3.20 -5.310888363e-01 3.22 -5.039588691e-01 3.24 -4.778529419e-01 3.26 -4.527292222e-01 3.28 -4.285469717e-01 3.30 -4.052665431e-01 3.32 -3.828493743e-01 3.34 -3.612579803e-01 3.36 -3.404559431e-01 3.38 -3.204079010e-01 3.40 -3.010795371e-01 3.42 -2.824375672e-01 3.44 -2.644497285e-01 3.46 -2.470847687e-01 3.48 -2.303124368e-01 3.50 -2.141034755e-01 3.52 -1.988404040e-01 3.54 -1.895821055e-01 3.56 -1.920201621e-01 3.58 -1.623497949e-01 3.60 -2.241212374e-22 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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