# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = Fe2Ti # 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 2024-11-27 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 nan 0.86 nan 0.88 4.309769959e+02 0.90 4.030276703e+02 0.92 3.767816762e+02 0.94 3.521389919e+02 0.96 3.290053096e+02 0.98 3.072917170e+02 1.00 2.869143952e+02 1.02 2.677943335e+02 1.04 2.498570607e+02 1.06 2.330323897e+02 1.08 2.172541773e+02 1.10 2.024600968e+02 1.12 1.885914228e+02 1.14 1.755928283e+02 1.16 1.634121931e+02 1.18 1.520004222e+02 1.20 1.413112747e+02 1.22 1.313012022e+02 1.24 1.219291958e+02 1.26 1.131566421e+02 1.28 1.049471866e+02 1.30 9.726660531e+01 1.32 9.008268289e+01 1.34 8.336509820e+01 1.36 7.708531581e+01 1.38 7.121648375e+01 1.40 6.573333690e+01 1.42 6.061210586e+01 1.44 5.583043092e+01 1.46 5.136728083e+01 1.48 4.720287618e+01 1.50 4.331861704e+01 1.52 3.969701469e+01 1.54 3.632162729e+01 1.56 3.317699910e+01 1.58 3.024860311e+01 1.60 2.752278702e+01 1.62 2.498672219e+01 1.64 2.262835560e+01 1.66 2.043636444e+01 1.68 1.840011330e+01 1.70 1.650961389e+01 1.72 1.475548695e+01 1.74 1.312892641e+01 1.76 1.162166557e+01 1.78 1.022594527e+01 1.80 8.934483769e+00 1.82 7.740448537e+00 1.84 6.637429508e+00 1.86 5.619413969e+00 1.88 4.680762862e+00 1.90 3.816188472e+00 1.92 3.020733416e+00 1.94 2.289750829e+00 1.96 1.618885720e+00 1.98 1.004057402e+00 2.00 4.414429552e-01 2.02 -7.253834013e-02 2.04 -5.412396747e-01 2.06 -9.678005129e-01 2.08 -1.355159586e+00 2.10 -1.706067119e+00 2.12 -2.023096341e+00 2.14 -2.308654319e+00 2.16 -2.564992148e+00 2.18 -2.794214540e+00 2.20 -2.998288843e+00 2.22 -3.179053524e+00 2.24 -3.338226156e+00 2.26 -3.477410919e+00 2.28 -3.598105658e+00 2.30 -3.701708521e+00 2.32 -3.789524196e+00 2.34 -3.862769781e+00 2.36 -3.922580325e+00 2.38 -3.970016030e+00 2.40 -4.006064911e+00 2.42 -4.031634808e+00 2.44 -4.047588001e+00 2.46 -4.054720892e+00 2.48 -4.053774579e+00 2.50 -4.045438417e+00 2.52 -4.030353378e+00 2.54 -4.009115193e+00 2.56 -3.982277314e+00 2.58 -3.950353688e+00 2.60 -3.913821368e+00 2.62 -3.873122965e+00 2.64 -3.828668948e+00 2.66 -3.780839806e+00 2.68 -3.729988077e+00 2.70 -3.676440257e+00 2.72 -3.620498587e+00 2.74 -3.562442739e+00 2.76 -3.502531390e+00 2.78 -3.441003709e+00 2.80 -3.378080742e+00 2.82 -3.313966728e+00 2.84 -3.248850314e+00 2.86 -3.182905716e+00 2.88 -3.116293789e+00 2.90 -3.049163043e+00 2.92 -2.981650591e+00 2.94 -2.913883033e+00 2.96 -2.845977290e+00 2.98 -2.778041374e+00 3.00 -2.710175115e+00 3.02 -2.642470836e+00 3.04 -2.575013973e+00 3.06 -2.507883663e+00 3.08 -2.441153273e+00 3.10 -2.374890902e+00 3.12 -2.309159829e+00 3.14 -2.244018929e+00 3.16 -2.179523049e+00 3.18 -2.115723346e+00 3.20 -2.052667593e+00 3.22 -1.990400442e+00 3.24 -1.928963667e+00 3.26 -1.868396358e+00 3.28 -1.808735101e+00 3.30 -1.750014116e+00 3.32 -1.692265375e+00 3.34 -1.635518691e+00 3.36 -1.579801782e+00 3.38 -1.525140317e+00 3.40 -1.471557936e+00 3.42 -1.419076261e+00 3.44 -1.367714885e+00 3.46 -1.317491352e+00 3.48 -1.268421127e+00 3.50 -1.220517562e+00 3.52 -1.173791853e+00 3.54 -1.128253002e+00 3.56 -1.083907776e+00 3.58 -1.040760676e+00 3.60 -9.988139052e-01 3.62 -9.580673562e-01 3.64 -9.185186004e-01 3.66 -8.801628959e-01 3.68 -8.429932078e-01 3.70 -8.070002436e-01 3.72 -7.721725047e-01 3.74 -7.384963544e-01 3.76 -7.059561006e-01 3.78 -6.745340955e-01 3.80 -6.442108487e-01 3.82 -6.149651537e-01 3.84 -5.867742270e-01 3.86 -5.596138572e-01 3.88 -5.334585620e-01 3.90 -5.082817524e-01 3.92 -4.840559005e-01 3.94 -4.607527103e-01 3.96 -4.383432879e-01 3.98 -4.167983104e-01 4.00 -3.960881905e-01 4.02 -3.761832360e-01 4.04 -3.570538013e-01 4.06 -3.386704311e-01 4.08 -3.209778608e-01 4.10 -3.018219377e-01 4.12 -2.719271934e-01 4.14 -2.233924413e-01 4.16 -1.866194129e-01 4.18 -1.745262553e-01 4.20 -1.628695199e-01 4.22 -1.516326299e-01 4.24 -1.407996650e-01 4.26 -1.303553572e-01 4.28 -1.202850830e-01 4.30 -1.105748507e-01 4.32 -1.012112856e-01 4.34 -9.218161144e-02 4.36 -8.347363029e-02 4.38 -7.507570013e-02 4.40 -6.697671130e-02 4.42 -5.916606184e-02 4.44 -5.163363232e-02 4.46 -4.436976038e-02 4.48 -3.736521551e-02 4.50 -3.061117408e-02 4.52 -2.409919507e-02 4.54 -1.782119673e-02 4.56 -1.176943416e-02 4.58 -5.936478086e-03 4.60 -3.151949450e-04 4.62 5.101271784e-03 4.64 1.031951884e-02 4.66 1.534589910e-02 4.68 2.018653615e-02 4.70 2.484733754e-02 4.72 2.918574403e-02 4.74 3.113853867e-02 4.76 2.528621133e-02 4.78 8.902237366e-03 4.80 -2.334165626e-23 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