# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Chun-Y-B-Ko-W-S--Pt-Ti # implementation = 2022--Lee-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 2026-08-31 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 2.128052444e+02 0.86 2.097971397e+02 0.88 2.062482933e+02 0.90 2.022360503e+02 0.92 1.978306117e+02 0.94 1.930955844e+02 0.96 1.880884945e+02 0.98 1.828612649e+02 1.00 1.774606598e+02 1.02 1.719286988e+02 1.04 1.663030413e+02 1.06 1.606173438e+02 1.08 1.549015918e+02 1.10 1.491824075e+02 1.12 1.434833355e+02 1.14 1.378251073e+02 1.16 1.322258859e+02 1.18 1.267014930e+02 1.20 1.212656182e+02 1.22 1.159300128e+02 1.24 1.107046687e+02 1.26 1.055979832e+02 1.28 1.006169115e+02 1.30 9.576710633e+01 1.32 9.105304740e+01 1.34 8.647815962e+01 1.36 8.204492230e+01 1.38 7.775496906e+01 1.40 7.360917962e+01 1.42 6.960776378e+01 1.44 6.575033832e+01 1.46 6.203599730e+01 1.48 5.846337621e+01 1.50 5.503071048e+01 1.52 5.173588878e+01 1.54 4.857650143e+01 1.56 4.554988443e+01 1.58 4.265315932e+01 1.60 3.988326928e+01 1.62 3.723701172e+01 1.64 3.471106766e+01 1.66 3.230202817e+01 1.68 3.000641811e+01 1.70 2.782071731e+01 1.72 2.574137957e+01 1.74 2.376484950e+01 1.76 2.188757744e+01 1.78 2.010603269e+01 1.80 1.841671509e+01 1.82 1.681616516e+01 1.84 1.530097292e+01 1.86 1.386778551e+01 1.88 1.251331369e+01 1.90 1.123433740e+01 1.92 1.002771031e+01 1.94 8.890363602e+00 1.96 7.819309461e+00 1.98 6.811642934e+00 2.00 5.864543934e+00 2.02 4.975278676e+00 2.04 4.141200424e+00 2.06 3.359749897e+00 2.08 2.628455289e+00 2.10 1.944931963e+00 2.12 1.306881847e+00 2.14 7.120925664e-01 2.16 1.584363491e-01 2.18 -3.561312686e-01 2.20 -8.335729167e-01 2.22 -1.275529253e+00 2.24 -1.681154003e+00 2.26 -2.055269586e+00 2.28 -2.401954826e+00 2.30 -2.719950498e+00 2.32 -3.010773678e+00 2.34 -3.275874797e+00 2.36 -3.516640003e+00 2.38 -3.734393608e+00 2.40 -3.930400580e+00 2.42 -4.105869107e+00 2.44 -4.261953185e+00 2.46 -4.399755257e+00 2.48 -4.520328862e+00 2.50 -4.624681292e+00 2.52 -4.713776238e+00 2.54 -4.788536401e+00 2.56 -4.849846046e+00 2.58 -4.898553467e+00 2.60 -4.935473344e+00 2.62 -4.961388938e+00 2.64 -4.977054109e+00 2.66 -4.983195107e+00 2.68 -4.980512115e+00 2.70 -4.969680468e+00 2.72 -4.951334143e+00 2.74 -4.925969368e+00 2.76 -4.894282137e+00 2.78 -4.857093583e+00 2.80 -4.814788249e+00 2.82 -4.767900897e+00 2.84 -4.716941612e+00 2.86 -4.662394857e+00 2.88 -4.604718466e+00 2.90 -4.544342636e+00 2.92 -4.481669021e+00 2.94 -4.417069988e+00 2.96 -4.350888112e+00 2.98 -4.283435982e+00 3.00 -4.214996332e+00 3.02 -4.145822550e+00 3.04 -4.076139546e+00 3.06 -4.006144984e+00 3.08 -3.936010824e+00 3.10 -3.865885150e+00 3.12 -3.795894196e+00 3.14 -3.726144543e+00 3.16 -3.656725375e+00 3.18 -3.587710761e+00 3.20 -3.519161880e+00 3.22 -3.451129142e+00 3.24 -3.383654153e+00 3.26 -3.316771489e+00 3.28 -3.250510263e+00 3.30 -3.184895458e+00 3.32 -3.119949029e+00 3.34 -3.055690788e+00 3.36 -2.992139072e+00 3.38 -2.929311223e+00 3.40 -2.867223902e+00 3.42 -2.805893262e+00 3.44 -2.745335013e+00 3.46 -2.685564397e+00 3.48 -2.626596104e+00 3.50 -2.568444156e+00 3.52 -2.511121768e+00 3.54 -2.454641207e+00 3.56 -2.399013662e+00 3.58 -2.344249136e+00 3.60 -2.290356354e+00 3.62 -2.237342703e+00 3.64 -2.185214196e+00 3.66 -2.133975463e+00 3.68 -2.083629760e+00 3.70 -2.034179002e+00 3.72 -1.985623807e+00 3.74 -1.937963554e+00 3.76 -1.891196447e+00 3.78 -1.845319592e+00 3.80 -1.800329064e+00 3.82 -1.756118429e+00 3.84 -1.703896370e+00 3.86 -1.604268417e+00 3.88 -1.420663574e+00 3.90 -1.282461098e+00 3.92 -1.253565666e+00 3.94 -1.225233661e+00 3.96 -1.197459479e+00 3.98 -1.170237155e+00 4.00 -1.143560413e+00 4.02 -1.117422693e+00 4.04 -1.091817189e+00 4.06 -1.066736878e+00 4.08 -1.042174550e+00 4.10 -1.018122833e+00 4.12 -9.945742177e-01 4.14 -9.715210836e-01 4.16 -9.489557159e-01 4.18 -9.268703273e-01 4.20 -9.052570756e-01 4.22 -8.841080800e-01 4.24 -8.634154367e-01 4.26 -8.431712327e-01 4.28 -8.233675585e-01 4.30 -8.039965204e-01 4.32 -7.850502504e-01 4.34 -7.665209169e-01 4.36 -7.484007330e-01 4.38 -7.306819646e-01 4.40 -7.133569380e-01 4.42 -6.953224918e-01 4.44 -6.626772974e-01 4.46 -5.750510907e-01 4.48 -3.501038607e-01 4.50 -2.932482529e-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