# 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 = 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 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 6.092635928e+02 0.86 5.601533214e+02 0.88 5.167622736e+02 0.90 4.807057801e+02 0.92 4.493677989e+02 0.94 4.209888490e+02 0.96 3.944557878e+02 0.98 3.691062094e+02 1.00 3.445841025e+02 1.02 3.207344024e+02 1.04 2.975278844e+02 1.06 2.750080168e+02 1.08 2.532540814e+02 1.10 2.323568286e+02 1.12 2.124029749e+02 1.14 1.934660026e+02 1.16 1.756016443e+02 1.18 1.588462191e+02 1.20 1.432164654e+02 1.22 1.287111307e+02 1.24 1.153134816e+02 1.26 1.029935972e+02 1.28 9.171088423e+01 1.30 8.141663153e+01 1.32 7.205634526e+01 1.34 6.357153633e+01 1.36 5.590166330e+01 1.38 4.898594798e+01 1.40 4.276453430e+01 1.42 3.717915454e+01 1.44 3.217394321e+01 1.46 2.769617306e+01 1.48 2.369655647e+01 1.50 2.012940077e+01 1.52 1.695265989e+01 1.54 1.412808314e+01 1.56 1.162086423e+01 1.58 9.399061135e+00 1.60 7.433480172e+00 1.62 5.697602329e+00 1.64 4.167673455e+00 1.66 2.822295060e+00 1.68 1.642130605e+00 1.70 6.097591429e-01 1.72 -2.904725989e-01 1.74 -1.072613169e+00 1.76 -1.749340076e+00 1.78 -2.332314688e+00 1.80 -2.832133580e+00 1.82 -3.258289521e+00 1.84 -3.619279329e+00 1.86 -3.922708077e+00 1.88 -4.175545171e+00 1.90 -4.384193554e+00 1.92 -4.554326463e+00 1.94 -4.690952510e+00 1.96 -4.798488269e+00 1.98 -4.880823313e+00 2.00 -4.941378462e+00 2.02 -4.983157924e+00 2.04 -5.008795989e+00 2.06 -5.020598773e+00 2.08 -5.020581553e+00 2.10 -5.010502147e+00 2.12 -4.991890707e+00 2.14 -4.966076270e+00 2.16 -4.934132355e+00 2.18 -4.896765350e+00 2.20 -4.854567488e+00 2.22 -4.808086807e+00 2.24 -4.757921098e+00 2.26 -4.704321114e+00 2.28 -4.647672660e+00 2.30 -4.588416451e+00 2.32 -4.526881646e+00 2.34 -4.463367408e+00 2.36 -4.398145825e+00 2.38 -4.331464531e+00 2.40 -4.263549048e+00 2.42 -4.194604899e+00 2.44 -4.124819494e+00 2.46 -4.054363827e+00 2.48 -3.983393997e+00 2.50 -3.912052577e+00 2.52 -3.840469836e+00 2.54 -3.768764846e+00 2.56 -3.697046471e+00 2.58 -3.625414255e+00 2.60 -3.553959228e+00 2.62 -3.482764625e+00 2.64 -3.411906536e+00 2.66 -3.341454493e+00 2.68 -3.271472002e+00 2.70 -3.202016204e+00 2.72 -3.132807204e+00 2.74 -3.062156619e+00 2.76 -2.992354408e+00 2.78 -2.925802387e+00 2.80 -2.859983057e+00 2.82 -2.794929368e+00 2.84 -2.730671037e+00 2.86 -2.667234768e+00 2.88 -2.604644452e+00 2.90 -2.542921357e+00 2.92 -2.482084298e+00 2.94 -2.422149793e+00 2.96 -2.363132212e+00 2.98 -2.305043911e+00 3.00 -2.247895359e+00 3.02 -2.191695255e+00 3.04 -2.136450636e+00 3.06 -2.082166984e+00 3.08 -2.028848317e+00 3.10 -1.976497279e+00 3.12 -1.925115230e+00 3.14 -1.874702322e+00 3.16 -1.825257574e+00 3.18 -1.776778944e+00 3.20 -1.729263400e+00 3.22 -1.682706978e+00 3.24 -1.637104847e+00 3.26 -1.592451365e+00 3.28 -1.548740136e+00 3.30 -1.505964058e+00 3.32 -1.464115379e+00 3.34 -1.423185737e+00 3.36 -1.383166214e+00 3.38 -1.344047370e+00 3.40 -1.305819291e+00 3.42 -1.268471625e+00 3.44 -1.231993620e+00 3.46 -1.196374161e+00 3.48 -1.161601802e+00 3.50 -1.127664799e+00 3.52 -1.094551144e+00 3.54 -1.062248589e+00 3.56 -1.030744678e+00 3.58 -1.000026775e+00 3.60 -9.700820828e-01 3.62 -9.408976750e-01 3.64 -9.124605139e-01 3.66 -8.847574739e-01 3.68 -8.577753615e-01 3.70 -8.315009352e-01 3.72 -8.059209235e-01 3.74 -7.810220419e-01 3.76 -7.567910092e-01 3.78 -7.332145627e-01 3.80 -7.102794714e-01 3.82 -6.879315449e-01 3.84 -6.626002638e-01 3.86 -6.176736248e-01 3.88 -5.313109476e-01 3.90 -4.464259729e-01 3.92 -4.325278190e-01 3.94 -4.190066528e-01 3.96 -4.058542101e-01 3.98 -3.930616991e-01 4.00 -3.806219421e-01 4.02 -3.685346207e-01 4.04 -3.567899277e-01 4.06 -3.453785255e-01 4.08 -3.342919289e-01 4.10 -3.235221872e-01 4.12 -3.130616981e-01 4.14 -3.029031000e-01 4.16 -2.930392097e-01 4.18 -2.834629873e-01 4.20 -2.741675165e-01 4.22 -2.651459942e-01 4.24 -2.563917249e-01 4.26 -2.478981181e-01 4.28 -2.396586879e-01 4.30 -2.316670527e-01 4.32 -2.239169354e-01 4.34 -2.164021645e-01 4.36 -2.091166744e-01 4.38 -2.020545061e-01 4.40 -1.952098077e-01 4.42 -1.881874460e-01 4.44 -1.761369936e-01 4.46 -1.465011207e-01 4.48 -8.160860808e-02 4.50 -7.295093342e-22 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