# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe2 # 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 2023-06-29 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 9.233265094e+02 0.90 8.337252950e+02 0.92 7.536068210e+02 0.94 6.817019347e+02 0.96 6.168601973e+02 0.98 5.581481707e+02 1.00 5.048136182e+02 1.02 4.564476500e+02 1.04 4.128075809e+02 1.06 3.737231681e+02 1.08 3.388360439e+02 1.10 3.077113940e+02 1.12 2.799495695e+02 1.14 2.551772161e+02 1.16 2.330494679e+02 1.18 2.132539258e+02 1.20 1.955100110e+02 1.22 1.795470666e+02 1.24 1.650775256e+02 1.26 1.518687002e+02 1.28 1.397928711e+02 1.30 1.287429606e+02 1.32 1.186396112e+02 1.34 1.094147497e+02 1.36 1.010086279e+02 1.38 9.335436026e+01 1.40 8.638024320e+01 1.42 8.001556517e+01 1.44 7.419636346e+01 1.46 6.886408370e+01 1.48 6.396218413e+01 1.50 5.944151372e+01 1.52 5.525973270e+01 1.54 5.136872862e+01 1.56 4.773632376e+01 1.58 4.433553853e+01 1.60 4.114408035e+01 1.62 3.814531756e+01 1.64 3.532560595e+01 1.66 3.267292109e+01 1.68 3.017718785e+01 1.70 2.782863106e+01 1.72 2.561659235e+01 1.74 2.352677304e+01 1.76 2.153225428e+01 1.78 1.962230109e+01 1.80 1.779234188e+01 1.82 1.603796625e+01 1.84 1.435475051e+01 1.86 1.273765020e+01 1.88 1.117961746e+01 1.90 9.678586692e+00 1.92 8.244489793e+00 1.94 6.886522417e+00 1.96 5.612780609e+00 1.98 4.431400784e+00 2.00 3.350472547e+00 2.02 2.375069691e+00 2.04 1.500301941e+00 2.06 7.203496134e-01 2.08 2.971678111e-02 2.10 -5.770877356e-01 2.12 -1.105447850e+00 2.14 -1.560709231e+00 2.16 -1.948198987e+00 2.18 -2.273291248e+00 2.20 -2.541757925e+00 2.22 -2.759528137e+00 2.24 -2.932464944e+00 2.26 -3.066359152e+00 2.28 -3.166542895e+00 2.30 -3.238357291e+00 2.32 -3.287398316e+00 2.34 -3.319251395e+00 2.36 -3.339428301e+00 2.38 -3.351156696e+00 2.40 -3.355252030e+00 2.42 -3.352401708e+00 2.44 -3.343248203e+00 2.46 -3.328341294e+00 2.48 -3.308182873e+00 2.50 -3.283266806e+00 2.52 -3.254083839e+00 2.54 -3.221123668e+00 2.56 -3.184870020e+00 2.58 -3.145798975e+00 2.60 -3.104308698e+00 2.62 -3.060613615e+00 2.64 -3.014928232e+00 2.66 -2.967401371e+00 2.68 -2.918183442e+00 2.70 -2.867445393e+00 2.72 -2.815366438e+00 2.74 -2.762127252e+00 2.76 -2.707913962e+00 2.78 -2.652988305e+00 2.80 -2.597652742e+00 2.82 -2.542205676e+00 2.84 -2.486941036e+00 2.86 -2.432147741e+00 2.88 -2.378021597e+00 2.90 -2.324504184e+00 2.92 -2.271509015e+00 2.94 -2.218950000e+00 2.96 -2.166738063e+00 2.98 -2.114782558e+00 3.00 -2.062992639e+00 3.02 -2.011278162e+00 3.04 -1.959550318e+00 3.06 -1.907721491e+00 3.08 -1.855704605e+00 3.10 -1.803451045e+00 3.12 -1.751009729e+00 3.14 -1.698443125e+00 3.16 -1.645812994e+00 3.18 -1.593182965e+00 3.20 -1.540622392e+00 3.22 -1.488221980e+00 3.24 -1.436178850e+00 3.26 -1.384745998e+00 3.28 -1.334189396e+00 3.30 -1.284783424e+00 3.32 -1.236805953e+00 3.34 -1.190484977e+00 3.36 -1.145866145e+00 3.38 -1.102950839e+00 3.40 -1.061734834e+00 3.42 -1.022209165e+00 3.44 -9.843596973e-01 3.46 -9.481667387e-01 3.48 -9.136037576e-01 3.50 -8.806367043e-01 3.52 -8.492233547e-01 3.54 -8.193126490e-01 3.56 -7.908441119e-01 3.58 -7.637525791e-01 3.60 -7.379887554e-01 3.62 -7.135007552e-01 3.64 -6.902260354e-01 3.66 -6.680997831e-01 3.68 -6.470730150e-01 3.70 -6.270959014e-01 3.72 -6.081139951e-01 3.74 -5.900684019e-01 3.76 -5.728959293e-01 3.78 -5.565293169e-01 3.80 -5.408971552e-01 3.82 -5.259303145e-01 3.84 -5.115970827e-01 3.86 -4.978806826e-01 3.88 -4.847614087e-01 3.90 -4.722168124e-01 3.92 -4.602219127e-01 3.94 -4.487496691e-01 3.96 -4.377707439e-01 3.98 -4.272544156e-01 4.00 -4.171682991e-01 4.02 -4.074781842e-01 4.04 -3.981486763e-01 4.06 -3.891459916e-01 4.08 -3.804341510e-01 4.10 -3.719785942e-01 4.12 -3.637476204e-01 4.14 -3.557099841e-01 4.16 -3.478336549e-01 4.18 -3.400874661e-01 4.20 -3.324395058e-01 4.22 -3.248643388e-01 4.24 -3.173634484e-01 4.26 -3.099430578e-01 4.28 -3.026098216e-01 4.30 -2.953716383e-01 4.32 -2.882299959e-01 4.34 -2.811821424e-01 4.36 -2.742275854e-01 4.38 -2.673661516e-01 4.40 -2.605930664e-01 4.42 -2.539052968e-01 4.44 -2.473027844e-01 4.46 -2.407858910e-01 4.48 -2.343507776e-01 4.50 -2.279861093e-01 4.52 -2.216931206e-01 4.54 -2.154734483e-01 4.56 -2.093295136e-01 4.58 -2.032613958e-01 4.60 -1.971670079e-01 4.62 -1.910538599e-01 4.64 -1.849962545e-01 4.66 -1.790536887e-01 4.68 -1.732739394e-01 4.70 -1.676944654e-01 4.72 -1.623461961e-01 4.74 -1.573517661e-01 4.76 -1.526018208e-01 4.78 -1.478810422e-01 4.80 -1.430138021e-01 4.82 -1.378583003e-01 4.84 -1.323011661e-01 4.86 -1.262550116e-01 4.88 -1.196551492e-01 4.90 -1.124590601e-01 4.92 -1.046150293e-01 4.94 -9.618356232e-02 4.96 -8.739396391e-02 4.98 -7.845903404e-02 5.00 -6.957310663e-02 5.02 -6.091097740e-02 5.04 -5.262536758e-02 5.06 -4.484090252e-02 5.08 -3.765704957e-02 5.10 -3.114672165e-02 5.12 -2.535394341e-02 5.14 -2.029618631e-02 5.16 -1.596359689e-02 5.18 -1.232404483e-02 5.20 -9.327991531e-03 5.22 -6.912104100e-03 5.24 -5.004495435e-03 5.26 -3.530823164e-03 5.28 -2.417231895e-03 5.30 -1.598340725e-03 5.32 -1.014671869e-03 5.34 -6.125975750e-04 5.36 -3.479097825e-04 5.38 -1.823795472e-04 5.40 -8.556903255e-05 5.42 -3.404984087e-05 5.44 -1.010483944e-05 5.46 -1.055349549e-06 5.48 1.276866289e-06 5.50 1.666666667e-06 5.52 1.666666667e-06 5.54 1.666666667e-06 5.56 1.666666667e-06 5.58 1.666666667e-06 5.60 1.666666667e-06 5.62 1.666666667e-06 5.64 1.666666667e-06 5.66 1.666666667e-06 5.68 1.666666667e-06 5.70 1.666666667e-06 5.72 1.666666667e-06 5.74 1.666666667e-06 5.76 1.666666667e-06 5.78 1.666666667e-06 5.80 1.666666667e-06 5.82 1.666666667e-06 5.84 1.666666667e-06 5.86 1.666666667e-06 5.88 1.666666667e-06 5.90 1.666666667e-06 5.92 1.666666667e-06 5.94 1.666666667e-06 5.96 1.666666667e-06 5.98 1.666666667e-06 6.00 1.666666667e-06