# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = Nb2Ti # 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 nan 0.86 nan 0.88 nan 0.90 1.292175582e+02 0.92 1.232361174e+02 0.94 1.174995456e+02 0.96 1.119983026e+02 0.98 1.067232112e+02 1.00 1.016654446e+02 1.02 9.681651243e+01 1.04 9.216824855e+01 1.06 8.771279848e+01 1.08 8.344260772e+01 1.10 7.935041043e+01 1.12 7.542921844e+01 1.14 7.167231080e+01 1.16 6.807322361e+01 1.18 6.462574033e+01 1.20 6.132388241e+01 1.22 5.816190028e+01 1.24 5.513426469e+01 1.26 5.223565835e+01 1.28 4.946096797e+01 1.30 4.680527649e+01 1.32 4.426385569e+01 1.34 4.183215902e+01 1.36 3.950581476e+01 1.38 3.728061942e+01 1.40 3.515253131e+01 1.42 3.311766451e+01 1.44 3.117228293e+01 1.46 2.931279463e+01 1.48 2.753574640e+01 1.50 2.583781853e+01 1.52 2.421581967e+01 1.54 2.266668208e+01 1.56 2.118745688e+01 1.58 1.977530956e+01 1.60 1.842751565e+01 1.62 1.714145658e+01 1.64 1.591461561e+01 1.66 1.474457399e+01 1.68 1.362900726e+01 1.70 1.256568164e+01 1.72 1.155245059e+01 1.74 1.058725150e+01 1.76 9.668102488e+00 1.78 8.793099335e+00 1.80 7.960412510e+00 1.82 7.168284329e+00 1.84 6.415026215e+00 1.86 5.699016048e+00 1.88 5.018695632e+00 1.90 4.372568242e+00 1.92 3.759196270e+00 1.94 3.177198958e+00 1.96 2.625250210e+00 1.98 2.102076499e+00 2.00 1.606454836e+00 2.02 1.137210827e+00 2.04 6.932167971e-01 2.06 2.733899865e-01 2.08 -1.233091855e-01 2.10 -4.978787924e-01 2.12 -8.512770088e-01 2.14 -1.184423630e+00 2.16 -1.498202031e+00 2.18 -1.793459857e+00 2.20 -2.071009982e+00 2.22 -2.331633237e+00 2.24 -2.576078947e+00 2.26 -2.805066225e+00 2.28 -3.019285149e+00 2.30 -3.219397903e+00 2.32 -3.406039868e+00 2.34 -3.579820674e+00 2.36 -3.741325211e+00 2.38 -3.891114607e+00 2.40 -4.029727154e+00 2.42 -4.157679216e+00 2.44 -4.275466088e+00 2.46 -4.383562431e+00 2.48 -4.482396053e+00 2.50 -4.572375682e+00 2.52 -4.654067258e+00 2.54 -4.727781896e+00 2.56 -4.793904864e+00 2.58 -4.852805542e+00 2.60 -4.904838058e+00 2.62 -4.950341885e+00 2.64 -4.989642427e+00 2.66 -5.023051576e+00 2.68 -5.050868243e+00 2.70 -5.073378878e+00 2.72 -5.090857962e+00 2.74 -5.103568480e+00 2.76 -5.111762379e+00 2.78 -5.115681005e+00 2.80 -5.115555523e+00 2.82 -5.111607318e+00 2.84 -5.104048388e+00 2.86 -5.093081710e+00 2.88 -5.078901601e+00 2.90 -5.061694061e+00 2.92 -5.041637101e+00 2.94 -5.018901058e+00 2.96 -4.993648902e+00 2.98 -4.966036527e+00 3.00 -4.936213029e+00 3.02 -4.904191223e+00 3.04 -4.868559842e+00 3.06 -4.829038754e+00 3.08 -4.791953730e+00 3.10 -4.753378396e+00 3.12 -4.713346345e+00 3.14 -4.671966420e+00 3.16 -4.629342543e+00 3.18 -4.585573910e+00 3.20 -4.540755175e+00 3.22 -4.494976632e+00 3.24 -4.448324389e+00 3.26 -4.400880529e+00 3.28 -4.352723276e+00 3.30 -4.303927144e+00 3.32 -4.254563088e+00 3.34 -4.204698641e+00 3.36 -4.154398057e+00 3.38 -4.103722439e+00 3.40 -4.052729865e+00 3.42 -4.001475510e+00 3.44 -3.950011766e+00 3.46 -3.898388350e+00 3.48 -3.846652413e+00 3.50 -3.794848648e+00 3.52 -3.743019388e+00 3.54 -3.691204700e+00 3.56 -3.639442482e+00 3.58 -3.587768549e+00 3.60 -3.536216723e+00 3.62 -3.484818909e+00 3.64 -3.433605184e+00 3.66 -3.382603863e+00 3.68 -3.331841583e+00 3.70 -3.281343365e+00 3.72 -3.231132690e+00 3.74 -3.181231558e+00 3.76 -3.131660557e+00 3.78 -3.082438918e+00 3.80 -3.033584580e+00 3.82 -2.985114241e+00 3.84 -2.937043414e+00 3.86 -2.889386480e+00 3.88 -2.842156738e+00 3.90 -2.795366451e+00 3.92 -2.749026896e+00 3.94 -2.703148406e+00 3.96 -2.657740412e+00 3.98 -2.612811489e+00 4.00 -2.568369391e+00 4.02 -2.524421089e+00 4.04 -2.480972814e+00 4.06 -2.438030082e+00 4.08 -2.395597739e+00 4.10 -2.353679986e+00 4.12 -2.312280411e+00 4.14 -2.271402023e+00 4.16 -2.231047277e+00 4.18 -2.191218106e+00 4.20 -2.151915941e+00 4.22 -2.113141743e+00 4.24 -2.074896026e+00 4.26 -2.036641374e+00 4.28 -1.987612319e+00 4.30 -1.899331402e+00 4.32 -1.766854495e+00 4.34 -1.707267430e+00 4.36 -1.677226688e+00 4.38 -1.647584201e+00 4.40 -1.618340037e+00 4.42 -1.589493979e+00 4.44 -1.561045544e+00 4.46 -1.532993999e+00 4.48 -1.505338369e+00 4.50 -1.478077452e+00 4.52 -1.451209834e+00 4.54 -1.424733896e+00 4.56 -1.398647831e+00 4.58 -1.372949650e+00 4.60 -1.347637194e+00 4.62 -1.322708148e+00 4.64 -1.298160045e+00 4.66 -1.273990279e+00 4.68 -1.250196112e+00 4.70 -1.226774684e+00 4.72 -1.203723022e+00 4.74 -1.181038046e+00 4.76 -1.158716576e+00 4.78 -1.136755343e+00 4.80 -1.115150993e+00 4.82 -1.093900093e+00 4.84 -1.072999141e+00 4.86 -1.052444568e+00 4.88 -1.032232747e+00 4.90 -1.012359998e+00 4.92 -9.907200140e-01 4.94 -9.406555547e-01 4.96 -7.915080022e-01 4.98 -4.434066012e-01 5.00 -3.061846105e-22 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