# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-Ti--LAMMPS--ipr1 # composition = Pd2Ti # 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 6.876357691e+02 0.86 6.417425476e+02 0.88 5.988385667e+02 0.90 5.587301326e+02 0.92 5.212361051e+02 0.94 4.861870843e+02 0.96 4.534246485e+02 0.98 4.228006422e+02 1.00 3.941765107e+02 1.02 3.674226770e+02 1.04 3.424179592e+02 1.06 3.190490266e+02 1.08 2.972098899e+02 1.10 2.768014250e+02 1.12 2.577309282e+02 1.14 2.399116989e+02 1.16 2.232626509e+02 1.18 2.077079482e+02 1.20 1.931766639e+02 1.22 1.796024625e+02 1.24 1.669233019e+02 1.26 1.550811549e+02 1.28 1.440217488e+02 1.30 1.336943226e+02 1.32 1.240513984e+02 1.34 1.150485693e+02 1.36 1.066443002e+02 1.38 9.879974167e+01 1.40 9.147855576e+01 1.42 8.464675364e+01 1.44 7.827254317e+01 1.46 7.232618674e+01 1.48 6.677986829e+01 1.50 6.160756879e+01 1.52 5.678495000e+01 1.54 5.228924571e+01 1.56 4.809915997e+01 1.58 4.419477204e+01 1.60 4.055744744e+01 1.62 3.716975476e+01 1.64 3.401538792e+01 1.66 3.107909343e+01 1.68 2.834660237e+01 1.70 2.580456682e+01 1.72 2.344050037e+01 1.74 2.124272251e+01 1.76 1.920030657e+01 1.78 1.730303115e+01 1.80 1.554133459e+01 1.82 1.390627238e+01 1.84 1.238947747e+01 1.86 1.098312294e+01 1.88 9.679887274e+00 1.90 8.472921789e+00 1.92 7.355820156e+00 1.94 6.322589944e+00 1.96 5.367625980e+00 1.98 4.485685422e+00 2.00 3.671864455e+00 2.02 2.921576495e+00 2.04 2.230531782e+00 2.06 1.594718308e+00 2.08 1.010383969e+00 2.10 4.740198659e-01 2.12 -1.765531643e-02 2.14 -4.677099194e-01 2.16 -8.790129889e-01 2.18 -1.254247064e+00 2.20 -1.595920143e+00 2.22 -1.906376891e+00 2.24 -2.187809110e+00 2.26 -2.442265545e+00 2.28 -2.671661063e+00 2.30 -2.877785237e+00 2.32 -3.062310374e+00 2.34 -3.226799044e+00 2.36 -3.372711108e+00 2.38 -3.501410306e+00 2.40 -3.614170420e+00 2.42 -3.712181044e+00 2.44 -3.796552976e+00 2.46 -3.868323279e+00 2.48 -3.928460005e+00 2.50 -3.977866625e+00 2.52 -4.017386171e+00 2.54 -4.047805117e+00 2.56 -4.069857007e+00 2.58 -4.084225858e+00 2.60 -4.091549339e+00 2.62 -4.092421753e+00 2.64 -4.087396821e+00 2.66 -4.076990296e+00 2.68 -4.061682410e+00 2.70 -4.041920313e+00 2.72 -4.018188101e+00 2.74 -3.991246809e+00 2.76 -3.961009006e+00 2.78 -3.927284256e+00 2.80 -3.890912150e+00 2.82 -3.852180619e+00 2.84 -3.811356786e+00 2.86 -3.768688314e+00 2.88 -3.724404670e+00 2.90 -3.678718308e+00 2.92 -3.631825772e+00 2.94 -3.583908735e+00 2.96 -3.535134965e+00 2.98 -3.485659235e+00 3.00 -3.435624172e+00 3.02 -3.385161047e+00 3.04 -3.334390525e+00 3.06 -3.283423355e+00 3.08 -3.232361026e+00 3.10 -3.181296369e+00 3.12 -3.130314134e+00 3.14 -3.079491518e+00 3.16 -3.028898665e+00 3.18 -2.978599132e+00 3.20 -2.928650326e+00 3.22 -2.879103909e+00 3.24 -2.830006185e+00 3.26 -2.781398449e+00 3.28 -2.733317330e+00 3.30 -2.685795097e+00 3.32 -2.638859956e+00 3.34 -2.592536323e+00 3.36 -2.546845081e+00 3.38 -2.501803822e+00 3.40 -2.457427075e+00 3.42 -2.413726519e+00 3.44 -2.370711185e+00 3.46 -2.328387643e+00 3.48 -2.286760187e+00 3.50 -2.245831001e+00 3.52 -2.205600323e+00 3.54 -2.166066598e+00 3.56 -2.127226628e+00 3.58 -2.089075709e+00 3.60 -2.051607772e+00 3.62 -2.014815510e+00 3.64 -1.978690503e+00 3.66 -1.943223345e+00 3.68 -1.908403758e+00 3.70 -1.874220705e+00 3.72 -1.840662507e+00 3.74 -1.807716945e+00 3.76 -1.775371363e+00 3.78 -1.743612775e+00 3.80 -1.712427953e+00 3.82 -1.681788871e+00 3.84 -1.650387260e+00 3.86 -1.612074229e+00 3.88 -1.559378729e+00 3.90 -1.512175929e+00 3.92 -1.484843350e+00 3.94 -1.457969200e+00 3.96 -1.431545944e+00 3.98 -1.405566126e+00 4.00 -1.380022388e+00 4.02 -1.354907490e+00 4.04 -1.330214326e+00 4.06 -1.305935934e+00 4.08 -1.282065506e+00 4.10 -1.258596389e+00 4.12 -1.235522093e+00 4.14 -1.212836287e+00 4.16 -1.190532796e+00 4.18 -1.168605603e+00 4.20 -1.147048835e+00 4.22 -1.125856763e+00 4.24 -1.105023791e+00 4.26 -1.084544448e+00 4.28 -1.064413378e+00 4.30 -1.044625333e+00 4.32 -1.025175162e+00 4.34 -1.006057802e+00 4.36 -9.872682677e-01 4.38 -9.688016468e-01 4.40 -9.506530886e-01 4.42 -9.312365981e-01 4.44 -8.902271488e-01 4.46 -7.691515781e-01 4.48 -4.592065778e-01 4.50 -3.777757023e-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