# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--LAMMPS--ipr1 # composition = Fe2Nb # 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 4.627393079e+02 0.80 4.349787278e+02 0.82 4.087922747e+02 0.84 3.840930525e+02 0.86 3.607988915e+02 0.88 3.388320939e+02 0.90 3.181191924e+02 0.92 2.985907224e+02 0.94 2.801810057e+02 0.96 2.628279463e+02 0.98 2.464728372e+02 1.00 2.310601769e+02 1.02 2.165374969e+02 1.04 2.028551972e+02 1.06 1.899663914e+02 1.08 1.778267600e+02 1.10 1.663944112e+02 1.12 1.556297498e+02 1.14 1.454953525e+02 1.16 1.359558504e+02 1.18 1.269778176e+02 1.20 1.185296654e+02 1.22 1.105815433e+02 1.24 1.031052438e+02 1.26 9.607411378e+01 1.28 8.946296976e+01 1.30 8.324801788e+01 1.32 7.740677844e+01 1.34 7.191801427e+01 1.36 6.676166306e+01 1.38 6.191877335e+01 1.40 5.737144394e+01 1.42 5.310276656e+01 1.44 4.909677171e+01 1.46 4.533837736e+01 1.48 4.181334043e+01 1.50 3.850821097e+01 1.52 3.541028868e+01 1.54 3.250758193e+01 1.56 2.978876894e+01 1.58 2.724316101e+01 1.60 2.486066787e+01 1.62 2.263176477e+01 1.64 2.054746147e+01 1.66 1.859927286e+01 1.68 1.677919117e+01 1.70 1.507965975e+01 1.72 1.349354817e+01 1.74 1.201412880e+01 1.76 1.063505458e+01 1.78 9.350338001e+00 1.80 8.154331323e+00 1.82 7.041707750e+00 1.84 6.007443713e+00 1.86 5.046802096e+00 1.88 4.155316382e+00 1.90 3.328775663e+00 1.92 2.563210474e+00 1.94 1.854879400e+00 1.96 1.200255953e+00 1.98 5.959838548e-01 2.00 3.889373675e-02 2.02 -4.737807332e-01 2.04 -9.449269444e-01 2.06 -1.377160738e+00 2.08 -1.772945169e+00 2.10 -2.134599021e+00 2.12 -2.464304851e+00 2.14 -2.764116594e+00 2.16 -3.035966743e+00 2.18 -3.281673129e+00 2.20 -3.502945330e+00 2.22 -3.701390717e+00 2.24 -3.878520169e+00 2.26 -4.035753466e+00 2.28 -4.174424381e+00 2.30 -4.295785487e+00 2.32 -4.401012698e+00 2.34 -4.491209547e+00 2.36 -4.567411235e+00 2.38 -4.630588445e+00 2.40 -4.681648670e+00 2.42 -4.721334244e+00 2.44 -4.750152473e+00 2.46 -4.769575380e+00 2.48 -4.780180766e+00 2.50 -4.782420576e+00 2.52 -4.776904086e+00 2.54 -4.764199882e+00 2.56 -4.744838170e+00 2.58 -4.719312969e+00 2.60 -4.688084205e+00 2.62 -4.651579723e+00 2.64 -4.610197216e+00 2.66 -4.564306096e+00 2.68 -4.514249319e+00 2.70 -4.460345175e+00 2.72 -4.402889065e+00 2.74 -4.342155275e+00 2.76 -4.278398773e+00 2.78 -4.211857037e+00 2.80 -4.142751944e+00 2.82 -4.071291723e+00 2.84 -3.997672995e+00 2.86 -3.922082913e+00 2.88 -3.844701397e+00 2.90 -3.765703467e+00 2.92 -3.685261667e+00 2.94 -3.603548529e+00 2.96 -3.520739063e+00 2.98 -3.437013175e+00 3.00 -3.352557946e+00 3.02 -3.267569648e+00 3.04 -3.182255366e+00 3.06 -3.096834071e+00 3.08 -3.011536984e+00 3.10 -2.926607064e+00 3.12 -2.842297493e+00 3.14 -2.758869047e+00 3.16 -2.676586322e+00 3.18 -2.595712860e+00 3.20 -2.516505328e+00 3.22 -2.439206979e+00 3.24 -2.364040786e+00 3.26 -2.291202640e+00 3.28 -2.220855130e+00 3.30 -2.153122368e+00 3.32 -2.088086292e+00 3.34 -2.025784801e+00 3.36 -1.966211880e+00 3.38 -1.909319369e+00 3.40 -1.852521458e+00 3.42 -1.774546116e+00 3.44 -1.646449901e+00 3.46 -1.505739819e+00 3.48 -1.463841265e+00 3.50 -1.428765309e+00 3.52 -1.394450526e+00 3.54 -1.360865555e+00 3.56 -1.327984637e+00 3.58 -1.295786010e+00 3.60 -1.264250599e+00 3.62 -1.233361001e+00 3.64 -1.203100745e+00 3.66 -1.173453783e+00 3.68 -1.144404169e+00 3.70 -1.115935864e+00 3.72 -1.088032641e+00 3.74 -1.060678041e+00 3.76 -1.033855370e+00 3.78 -1.007547712e+00 3.80 -9.817379548e-01 3.82 -9.564088170e-01 3.84 -9.315428774e-01 3.86 -9.071226063e-01 3.88 -8.831303958e-01 3.90 -8.595485908e-01 3.92 -8.340991787e-01 3.94 -7.785994045e-01 3.96 -6.248265596e-01 3.98 -3.111194771e-01 4.00 -1.193152476e-22 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 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