# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--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 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 4.446603491e+02 0.84 4.169624905e+02 0.86 3.910081186e+02 0.88 3.666821756e+02 0.90 3.438776189e+02 0.92 3.224948397e+02 0.94 3.024411246e+02 0.96 2.836301571e+02 0.98 2.659815550e+02 1.00 2.494204432e+02 1.02 2.338770568e+02 1.04 2.192863745e+02 1.06 2.055877781e+02 1.08 1.927247384e+02 1.10 1.806445229e+02 1.12 1.692979265e+02 1.14 1.586390208e+02 1.16 1.486249230e+02 1.18 1.392155810e+02 1.20 1.303735748e+02 1.22 1.220639326e+02 1.24 1.142539599e+02 1.26 1.069130815e+02 1.28 1.000126952e+02 1.30 9.352603579e+01 1.32 8.742804905e+01 1.34 8.169527528e+01 1.36 7.630574077e+01 1.38 7.123885736e+01 1.40 6.647532922e+01 1.42 6.199706625e+01 1.44 5.778710372e+01 1.46 5.382952762e+01 1.48 5.010940529e+01 1.50 4.661272096e+01 1.52 4.332631588e+01 1.54 4.023783249e+01 1.56 3.733566267e+01 1.58 3.460889946e+01 1.60 3.204729213e+01 1.62 2.964120436e+01 1.64 2.738157531e+01 1.66 2.525988325e+01 1.68 2.326811172e+01 1.70 2.139871797e+01 1.72 1.964460351e+01 1.74 1.799908654e+01 1.76 1.645587636e+01 1.78 1.500904935e+01 1.80 1.365302653e+01 1.82 1.238255267e+01 1.84 1.119267666e+01 1.86 1.007873322e+01 1.88 9.036325973e+00 1.90 8.061313596e+00 1.92 7.149783701e+00 1.94 6.298055629e+00 1.96 5.502657397e+00 1.98 4.760314257e+00 2.00 4.067937778e+00 2.02 3.422614960e+00 2.04 2.821598019e+00 2.06 2.262294803e+00 2.08 1.742259783e+00 2.10 1.259185602e+00 2.12 8.108951246e-01 2.14 3.953339741e-01 2.16 1.098402978e-02 2.18 -3.113315656e-01 2.20 -4.976036697e-01 2.22 -8.040992143e-01 2.24 -1.086620747e+00 2.26 -1.346611710e+00 2.28 -1.585434655e+00 2.30 -1.804375728e+00 2.32 -2.004648898e+00 2.34 -2.187399948e+00 2.36 -2.353710249e+00 2.38 -2.504600313e+00 2.40 -2.641033147e+00 2.42 -2.763917434e+00 2.44 -2.874110514e+00 2.46 -2.972421220e+00 2.48 -3.059612546e+00 2.50 -3.136404166e+00 2.52 -3.203474819e+00 2.54 -3.261464558e+00 2.56 -3.310976881e+00 2.58 -3.352580731e+00 2.60 -3.386812405e+00 2.62 -3.414177341e+00 2.64 -3.435141874e+00 2.66 -3.447945252e+00 2.68 -3.442921209e+00 2.70 -3.435870770e+00 2.72 -3.437009544e+00 2.74 -3.433690806e+00 2.76 -3.426247791e+00 2.78 -3.414994302e+00 2.80 -3.400225750e+00 2.82 -3.382220151e+00 2.84 -3.361239063e+00 2.86 -3.337528481e+00 2.88 -3.311319674e+00 2.90 -3.282829993e+00 2.92 -3.252263625e+00 2.94 -3.219812310e+00 2.96 -3.185656024e+00 2.98 -3.149963622e+00 3.00 -3.112893449e+00 3.02 -3.074593920e+00 3.04 -3.035204065e+00 3.06 -2.994854050e+00 3.08 -2.953665668e+00 3.10 -2.911752805e+00 3.12 -2.869221880e+00 3.14 -2.826172263e+00 3.16 -2.782696672e+00 3.18 -2.738881543e+00 3.20 -2.694807391e+00 3.22 -2.650549140e+00 3.24 -2.606176443e+00 3.26 -2.561753983e+00 3.28 -2.517341757e+00 3.30 -2.472995348e+00 3.32 -2.428766177e+00 3.34 -2.384701744e+00 3.36 -2.340845861e+00 3.38 -2.297238865e+00 3.40 -2.253917822e+00 3.42 -2.210916723e+00 3.44 -2.168266664e+00 3.46 -2.125996024e+00 3.48 -2.084130624e+00 3.50 -2.042693885e+00 3.52 -2.001706973e+00 3.54 -1.961188939e+00 3.56 -1.921156848e+00 3.58 -1.881625907e+00 3.60 -1.842609577e+00 3.62 -1.804119686e+00 3.64 -1.766166534e+00 3.66 -1.728758991e+00 3.68 -1.691904593e+00 3.70 -1.655609623e+00 3.72 -1.619879205e+00 3.74 -1.584501204e+00 3.76 -1.544944566e+00 3.78 -1.489129408e+00 3.80 -1.414712136e+00 3.82 -1.371709964e+00 3.84 -1.342570092e+00 3.86 -1.313882538e+00 3.88 -1.285649858e+00 3.90 -1.257873896e+00 3.92 -1.230555827e+00 3.94 -1.203696204e+00 3.96 -1.177295000e+00 3.98 -1.151351643e+00 4.00 -1.125865060e+00 4.02 -1.100833709e+00 4.04 -1.076255616e+00 4.06 -1.052128403e+00 4.08 -1.028449322e+00 4.10 -1.005215281e+00 4.12 -9.824228749e-01 4.14 -9.600684073e-01 4.16 -9.381479173e-01 4.18 -9.166572015e-01 4.20 -8.955918362e-01 4.22 -8.749471974e-01 4.24 -8.547184806e-01 4.26 -8.349007185e-01 4.28 -8.154887985e-01 4.30 -7.964774790e-01 4.32 -7.760664098e-01 4.34 -7.317257317e-01 4.36 -6.059615190e-01 4.38 -3.279348876e-01 4.40 -1.609228475e-22 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