# 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 = 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 1.142470786e+03 0.72 1.010798241e+03 0.74 8.941402185e+02 0.76 7.924184264e+02 0.78 7.060699983e+02 0.80 6.311975839e+02 0.82 5.658410348e+02 0.84 5.077429370e+02 0.86 4.552660826e+02 0.88 4.070221408e+02 0.90 3.628062440e+02 0.92 3.235617483e+02 0.94 2.896087034e+02 0.96 2.597803594e+02 0.98 2.331184115e+02 1.00 2.094565892e+02 1.02 1.881853111e+02 1.04 1.687616684e+02 1.06 1.504024931e+02 1.08 1.325110255e+02 1.10 1.157193368e+02 1.12 1.005646907e+02 1.14 8.683941677e+01 1.16 7.474567039e+01 1.18 6.460659723e+01 1.20 5.649238074e+01 1.22 5.017564121e+01 1.24 4.520685884e+01 1.26 4.071177237e+01 1.28 3.629909395e+01 1.30 3.187057387e+01 1.32 2.745569680e+01 1.34 2.310731847e+01 1.36 1.888992132e+01 1.38 1.489306729e+01 1.40 1.124559577e+01 1.42 8.118194535e+00 1.44 5.693699649e+00 1.46 4.083117310e+00 1.48 2.973902609e+00 1.50 1.889013680e+00 1.52 8.331141750e-01 1.54 -1.569629357e-01 1.56 -1.050031120e+00 1.58 -1.824678639e+00 1.60 -2.471566559e+00 1.62 -2.993492294e+00 1.64 -3.403111004e+00 1.66 -3.718736424e+00 1.68 -3.959390780e+00 1.70 -4.140891766e+00 1.72 -4.274535560e+00 1.74 -4.369438213e+00 1.76 -4.440317652e+00 1.78 -4.491861098e+00 1.80 -4.525985239e+00 1.82 -4.548587420e+00 1.84 -4.572562890e+00 1.86 -4.597121909e+00 1.88 -4.621133602e+00 1.90 -4.643911119e+00 1.92 -4.664783610e+00 1.94 -4.682490456e+00 1.96 -4.694468373e+00 1.98 -4.696254208e+00 2.00 -4.681439396e+00 2.02 -4.642715703e+00 2.04 -4.574195879e+00 2.06 -4.477129330e+00 2.08 -4.373696480e+00 2.10 -4.269522093e+00 2.12 -4.164943428e+00 2.14 -4.060264994e+00 2.16 -3.955761084e+00 2.18 -3.851678138e+00 2.20 -3.748236917e+00 2.22 -3.645634529e+00 2.24 -3.544046301e+00 2.26 -3.443627522e+00 2.28 -3.344515054e+00 2.30 -3.246828829e+00 2.32 -3.150673239e+00 2.34 -3.056138421e+00 2.36 -2.963301455e+00 2.38 -2.872227470e+00 2.40 -2.782970670e+00 2.42 -2.683051012e+00 2.44 -2.561482667e+00 2.46 -2.420644415e+00 2.48 -2.263049492e+00 2.50 -2.091364295e+00 2.52 -1.908425996e+00 2.54 -1.717255275e+00 2.56 -1.521060644e+00 2.58 -1.323230799e+00 2.60 -1.127311196e+00 2.62 -9.369607181e-01 2.64 -7.558840407e-01 2.66 -5.877356354e-01 2.68 -4.359927948e-01 2.70 -3.037983865e-01 2.72 -1.937798628e-01 2.74 -1.078592586e-01 2.76 -4.707810938e-02 2.78 -1.146824243e-02 2.80 6.135506593e-09 2.82 0.000000000e+00 2.84 0.000000000e+00 2.86 0.000000000e+00 2.88 0.000000000e+00 2.90 0.000000000e+00 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