# 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 = 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 1.073791221e+03 0.74 9.875081232e+02 0.76 9.077081698e+02 0.78 8.339305040e+02 0.80 7.657453349e+02 0.82 7.027519442e+02 0.84 6.445768153e+02 0.86 5.908718797e+02 0.88 5.413128729e+02 0.90 4.955977916e+02 0.92 4.534454477e+02 0.94 4.145941117e+02 0.96 3.788002410e+02 0.98 3.458372862e+02 1.00 3.154945732e+02 1.02 2.875762537e+02 1.04 2.619003215e+02 1.06 2.382976911e+02 1.08 2.166113322e+02 1.10 1.966954610e+02 1.12 1.784147802e+02 1.14 1.616437682e+02 1.16 1.462660137e+02 1.18 1.321735915e+02 1.20 1.192664795e+02 1.22 1.074520124e+02 1.24 9.664437085e+01 1.26 8.676410410e+01 1.28 7.773768326e+01 1.30 6.949708434e+01 1.32 6.197939852e+01 1.34 5.512646836e+01 1.36 4.888454831e+01 1.38 4.320398790e+01 1.40 3.803893638e+01 1.42 3.334706733e+01 1.44 2.908932211e+01 1.46 2.522967085e+01 1.48 2.173488995e+01 1.50 1.857435504e+01 1.52 1.571984831e+01 1.54 1.314537937e+01 1.56 1.082701876e+01 1.58 8.742743177e+00 1.60 6.872291827e+00 1.62 5.197032939e+00 1.64 3.699839945e+00 1.66 2.364976578e+00 1.68 1.177990317e+00 1.70 1.256135911e-01 1.72 -8.043277683e-01 1.74 -1.622999351e+00 1.76 -2.340636716e+00 1.78 -2.966618115e+00 1.80 -3.509531788e+00 1.82 -3.977238230e+00 1.84 -4.376997585e+00 1.86 -4.718208131e+00 1.88 -5.008879970e+00 1.90 -5.241319742e+00 1.92 -5.428830373e+00 1.94 -5.575972463e+00 1.96 -5.686900812e+00 1.98 -5.765397514e+00 2.00 -5.814902394e+00 2.02 -5.838541075e+00 2.04 -5.839150856e+00 2.06 -5.819304552e+00 2.08 -5.781332457e+00 2.10 -5.727342583e+00 2.12 -5.659239288e+00 2.14 -5.578740432e+00 2.16 -5.487386986e+00 2.18 -5.386454397e+00 2.20 -5.277063488e+00 2.22 -5.160926234e+00 2.24 -5.038735562e+00 2.26 -4.911342848e+00 2.28 -4.779539253e+00 2.30 -4.644025999e+00 2.32 -4.505422676e+00 2.34 -4.364274957e+00 2.36 -4.221061807e+00 2.38 -4.076202227e+00 2.40 -3.930061623e+00 2.42 -3.782957841e+00 2.44 -3.635166930e+00 2.46 -3.486928703e+00 2.48 -3.338452129e+00 2.50 -3.189920622e+00 2.52 -3.041497259e+00 2.54 -2.893329964e+00 2.56 -2.745556689e+00 2.58 -2.598310585e+00 2.60 -2.451725170e+00 2.62 -2.305939450e+00 2.64 -2.161102942e+00 2.66 -2.017380489e+00 2.68 -1.874956765e+00 2.70 -1.734040275e+00 2.72 -1.594866671e+00 2.74 -1.457701127e+00 2.76 -1.322839536e+00 2.78 -1.190608249e+00 2.80 -1.061362118e+00 2.82 -9.354806340e-01 2.84 -8.133620339e-01 2.86 -6.954153624e-01 2.88 -5.820506062e-01 2.90 -4.736671917e-01 2.92 -3.706413019e-01 2.94 -2.733126318e-01 2.96 -1.819713303e-01 2.98 -9.684595329e-02 3.00 -1.809325772e-02 3.02 5.420940602e-02 3.04 1.200667440e-01 3.06 1.790872387e-01 3.08 2.265492214e-01 3.10 2.492097011e-01 3.12 2.616954741e-01 3.14 2.926747483e-01 3.16 3.201023330e-01 3.18 3.443341077e-01 3.20 3.657116710e-01 3.22 3.845565599e-01 3.24 4.011659220e-01 3.26 4.158096749e-01 3.28 4.287290967e-01 3.30 4.401367144e-01 3.32 4.502172940e-01 3.34 4.591296965e-01 3.36 4.670093489e-01 3.38 4.739710792e-01 3.40 4.801120869e-01 3.42 4.855148581e-01 3.44 4.902498739e-01 3.46 4.943780130e-01 3.48 4.979525927e-01 3.50 5.010210339e-01 3.52 5.019680700e-01 3.54 4.795438697e-01 3.56 3.817373510e-01 3.58 1.727777674e-01 3.60 -2.072608600e-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