# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti # implementation = 2017--Kim-J-S--Pt-Ti--LAMMPS--ipr1 # composition = PtTi2 # 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 nan 0.86 nan 0.88 2.993134538e+02 0.90 2.900310122e+02 0.92 2.805852164e+02 0.94 2.710355659e+02 0.96 2.614348116e+02 0.98 2.518295554e+02 1.00 2.422608024e+02 1.02 2.327644693e+02 1.04 2.233718514e+02 1.06 2.141100523e+02 1.08 2.050023784e+02 1.10 1.960687016e+02 1.12 1.873257922e+02 1.14 1.787876233e+02 1.16 1.704656510e+02 1.18 1.623690700e+02 1.20 1.545050483e+02 1.22 1.468789416e+02 1.24 1.394944888e+02 1.26 1.323539912e+02 1.28 1.254584754e+02 1.30 1.188078419e+02 1.32 1.124010005e+02 1.34 1.062359935e+02 1.36 1.003101072e+02 1.38 9.461997352e+01 1.40 8.916166169e+01 1.42 8.393076153e+01 1.44 7.892245842e+01 1.46 7.413160105e+01 1.48 6.955276236e+01 1.50 6.518029433e+01 1.52 6.100837705e+01 1.54 5.703106261e+01 1.56 5.324231433e+01 1.58 4.963604158e+01 1.60 4.620613072e+01 1.62 4.294647233e+01 1.64 3.985098534e+01 1.66 3.691363801e+01 1.68 3.412846631e+01 1.70 3.148958983e+01 1.72 2.899122537e+01 1.74 2.662769869e+01 1.76 2.439345426e+01 1.78 2.228306349e+01 1.80 2.029123141e+01 1.82 1.841280210e+01 1.84 1.664276282e+01 1.86 1.497624716e+01 1.88 1.340853724e+01 1.90 1.193506496e+01 1.92 1.055141266e+01 1.94 9.253312966e+00 1.96 8.036648124e+00 1.98 6.897448829e+00 2.00 5.831892575e+00 2.02 4.836301633e+00 2.04 3.907140696e+00 2.06 3.041014229e+00 2.08 2.234663591e+00 2.10 1.484963950e+00 2.12 7.889210363e-01 2.14 1.436677589e-01 2.16 -4.535392803e-01 2.18 -1.005323346e+00 2.20 -1.514191188e+00 2.22 -1.982536686e+00 2.24 -2.412644523e+00 2.26 -2.806693846e+00 2.28 -3.166761918e+00 2.30 -3.494827735e+00 2.32 -3.792775615e+00 2.34 -4.062398732e+00 2.36 -4.305402594e+00 2.38 -4.523408463e+00 2.40 -4.717956698e+00 2.42 -4.890510030e+00 2.44 -5.042456756e+00 2.46 -5.175113858e+00 2.48 -5.289730023e+00 2.50 -5.387488596e+00 2.52 -5.469510430e+00 2.54 -5.536856658e+00 2.56 -5.590531373e+00 2.58 -5.631484214e+00 2.60 -5.660612875e+00 2.62 -5.678765514e+00 2.64 -5.686743085e+00 2.66 -5.685301581e+00 2.68 -5.675154186e+00 2.70 -5.656973355e+00 2.72 -5.631392805e+00 2.74 -5.599009433e+00 2.76 -5.560385144e+00 2.78 -5.516048620e+00 2.80 -5.466497002e+00 2.82 -5.412197504e+00 2.84 -5.353588962e+00 2.86 -5.291083309e+00 2.88 -5.225066988e+00 2.90 -5.155902300e+00 2.92 -5.083928693e+00 2.94 -5.009463991e+00 2.96 -4.932805563e+00 2.98 -4.854231443e+00 3.00 -4.774001392e+00 3.02 -4.692357909e+00 3.04 -4.609527199e+00 3.06 -4.525720086e+00 3.08 -4.441132885e+00 3.10 -4.355948234e+00 3.12 -4.270335873e+00 3.14 -4.184453398e+00 3.16 -4.098446962e+00 3.18 -4.012451953e+00 3.20 -3.926593627e+00 3.22 -3.840987711e+00 3.24 -3.755740977e+00 3.26 -3.670951776e+00 3.28 -3.586710556e+00 3.30 -3.503100340e+00 3.32 -3.420197186e+00 3.34 -3.338070614e+00 3.36 -3.256784018e+00 3.38 -3.176395044e+00 3.40 -3.096955957e+00 3.42 -3.018513978e+00 3.44 -2.941111606e+00 3.46 -2.864786923e+00 3.48 -2.789573873e+00 3.50 -2.715502532e+00 3.52 -2.642599362e+00 3.54 -2.570887439e+00 3.56 -2.500386682e+00 3.58 -2.431114055e+00 3.60 -2.363083767e+00 3.62 -2.296307448e+00 3.64 -2.230794324e+00 3.66 -2.166551376e+00 3.68 -2.103583491e+00 3.70 -2.041893599e+00 3.72 -1.981482808e+00 3.74 -1.922350521e+00 3.76 -1.864494560e+00 3.78 -1.807911264e+00 3.80 -1.752595595e+00 3.82 -1.698541230e+00 3.84 -1.645740650e+00 3.86 -1.594185223e+00 3.88 -1.543865280e+00 3.90 -1.494770191e+00 3.92 -1.446888430e+00 3.94 -1.400207639e+00 3.96 -1.354714693e+00 3.98 -1.310395755e+00 4.00 -1.267236326e+00 4.02 -1.225221306e+00 4.04 -1.184335034e+00 4.06 -1.144561336e+00 4.08 -1.105706895e+00 4.10 -1.053278676e+00 4.12 -9.309640852e-01 4.14 -8.216442641e-01 4.16 -7.975811577e-01 4.18 -7.768617406e-01 4.20 -7.566319402e-01 4.22 -7.368811503e-01 4.24 -7.175988815e-01 4.26 -6.987747696e-01 4.28 -6.803985835e-01 4.30 -6.624602314e-01 4.32 -6.449497676e-01 4.34 -6.278573966e-01 4.36 -6.111734783e-01 4.38 -5.948885313e-01 4.40 -5.789932358e-01 4.42 -5.634784365e-01 4.44 -5.483351446e-01 4.46 -5.335545389e-01 4.48 -5.191279675e-01 4.50 -5.050469480e-01 4.52 -4.913031681e-01 4.54 -4.778884858e-01 4.56 -4.647949290e-01 4.58 -4.520146949e-01 4.60 -4.395401496e-01 4.62 -4.273638268e-01 4.64 -4.154784272e-01 4.66 -4.038768167e-01 4.68 -3.925520256e-01 4.70 -3.814972467e-01 4.72 -3.702179210e-01 4.74 -3.525275813e-01 4.76 -3.093499638e-01 4.78 -1.943847407e-01 4.80 -2.733240337e-22 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