# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Henriksson-K-O-E-Bjorkas-C-Nordlund-K--Fe-C # implementation = 2013--Henriksson-K-O-E--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 1.325583466e+03 0.72 1.174935858e+03 0.74 1.041912272e+03 0.76 9.242209842e+02 0.78 8.207732642e+02 0.80 7.303561838e+02 0.82 6.515353877e+02 0.84 5.818276041e+02 0.86 5.198608031e+02 0.88 4.648249406e+02 0.90 4.159096988e+02 0.92 3.729220436e+02 0.94 3.353725639e+02 0.96 3.021720914e+02 0.98 2.724414312e+02 1.00 2.454835340e+02 1.02 2.211428397e+02 1.04 1.992591342e+02 1.06 1.791774242e+02 1.08 1.604526670e+02 1.10 1.433331854e+02 1.12 1.280114173e+02 1.14 1.142593138e+02 1.16 1.019910678e+02 1.18 9.112978054e+01 1.20 8.161030203e+01 1.22 7.317280617e+01 1.24 6.568498789e+01 1.26 5.892788509e+01 1.28 5.277618438e+01 1.30 4.719702132e+01 1.32 4.196156115e+01 1.34 3.692835027e+01 1.36 3.210902523e+01 1.38 2.753649682e+01 1.40 2.328378685e+01 1.42 1.948013528e+01 1.44 1.630047926e+01 1.46 1.388721469e+01 1.48 1.200182562e+01 1.50 1.025446766e+01 1.52 8.618493510e+00 1.54 7.090681066e+00 1.56 5.670409587e+00 1.58 4.360118663e+00 1.60 3.165525047e+00 1.62 2.094927515e+00 1.64 1.157061265e+00 1.66 3.575838876e-01 1.68 -3.070504811e-01 1.70 -8.851528323e-01 1.72 -1.400634701e+00 1.74 -1.858847237e+00 1.76 -2.264697586e+00 1.78 -2.622688826e+00 1.80 -2.936955639e+00 1.82 -3.215972127e+00 1.84 -3.475813303e+00 1.86 -3.717027747e+00 1.88 -3.940024805e+00 1.90 -4.145935103e+00 1.92 -4.335998885e+00 1.94 -4.510663750e+00 1.96 -4.668504342e+00 1.98 -4.805289963e+00 2.00 -4.913803305e+00 2.02 -4.985122770e+00 2.04 -5.011599132e+00 2.06 -4.994479896e+00 2.08 -4.961117617e+00 2.10 -4.919403090e+00 2.12 -4.870262394e+00 2.14 -4.814546936e+00 2.16 -4.753038953e+00 2.18 -4.686456613e+00 2.20 -4.615458740e+00 2.22 -4.540649195e+00 2.24 -4.462580943e+00 2.26 -4.381759827e+00 2.28 -4.298648069e+00 2.30 -4.213667520e+00 2.32 -4.127202683e+00 2.34 -4.039603515e+00 2.36 -3.951188033e+00 2.38 -3.862244730e+00 2.40 -3.773034825e+00 2.42 -3.674724070e+00 2.44 -3.559416938e+00 2.46 -3.428856453e+00 2.48 -3.284919862e+00 2.50 -3.129630822e+00 2.52 -2.965168384e+00 2.54 -2.793870499e+00 2.56 -2.617703072e+00 2.58 -2.428466107e+00 2.60 -2.224412247e+00 2.62 -2.008466224e+00 2.64 -1.784105925e+00 2.66 -1.555374446e+00 2.68 -1.326861978e+00 2.70 -1.103647690e+00 2.72 -8.911899244e-01 2.74 -6.951521604e-01 2.76 -5.211531534e-01 2.78 -3.744343042e-01 2.80 -2.594490449e-01 2.82 -1.692983681e-01 2.84 -9.654404441e-02 2.86 -4.338110893e-02 2.88 -1.104955368e-02 2.90 3.229890696e-04 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 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