# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = Al2Ti # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 5.364188836e+02 0.92 5.048638890e+02 0.94 4.750668118e+02 0.96 4.469329973e+02 0.98 4.203727599e+02 1.00 3.953011266e+02 1.02 3.716375956e+02 1.04 3.493059057e+02 1.06 3.282338175e+02 1.08 3.083529061e+02 1.10 2.895983638e+02 1.12 2.719088135e+02 1.14 2.552261307e+02 1.16 2.394952751e+02 1.18 2.246641306e+02 1.20 2.106833538e+02 1.22 1.975062292e+02 1.24 1.850885330e+02 1.26 1.733884032e+02 1.28 1.623662160e+02 1.30 1.519844697e+02 1.32 1.422076732e+02 1.34 1.330022408e+02 1.36 1.243363929e+02 1.38 1.161800605e+02 1.40 1.085047962e+02 1.42 1.012836884e+02 1.44 9.449128049e+01 1.46 8.810349455e+01 1.48 8.209755833e+01 1.50 7.645193627e+01 1.52 7.114626427e+01 1.54 6.616128754e+01 1.56 6.147880180e+01 1.58 5.708159760e+01 1.60 5.295340735e+01 1.62 4.907885522e+01 1.64 4.544340971e+01 1.66 4.203333848e+01 1.68 3.883566572e+01 1.70 3.583813170e+01 1.72 3.302915436e+01 1.74 3.039779299e+01 1.76 2.793371381e+01 1.78 2.562715724e+01 1.80 2.346890709e+01 1.82 2.145026115e+01 1.84 1.956300349e+01 1.86 1.779937814e+01 1.88 1.615206415e+01 1.90 1.461415205e+01 1.92 1.317912143e+01 1.94 1.184081981e+01 1.96 1.059344259e+01 1.98 9.431514047e+00 2.00 8.349869355e+00 2.02 7.343637601e+00 2.04 6.408225629e+00 2.06 5.539302800e+00 2.08 4.732786565e+00 2.10 3.984828766e+00 2.12 3.291802723e+00 2.14 2.650290985e+00 2.16 2.057073731e+00 2.18 1.509117823e+00 2.20 1.003566422e+00 2.22 5.377291706e-01 2.24 1.090729215e-01 2.26 -2.847870605e-01 2.28 -6.460954010e-01 2.30 -9.769644654e-01 2.32 -1.279381804e+00 2.34 -1.555217169e+00 2.36 -1.806229156e+00 2.38 -2.034071499e+00 2.40 -2.240298992e+00 2.42 -2.426373115e+00 2.44 -2.593667339e+00 2.46 -2.743472464e+00 2.48 -2.877024221e+00 2.50 -2.995486401e+00 2.52 -3.099802376e+00 2.54 -3.191051996e+00 2.56 -3.270176804e+00 2.58 -3.338060130e+00 2.60 -3.395530472e+00 2.62 -3.443364661e+00 2.64 -3.482290880e+00 2.66 -3.512991489e+00 2.68 -3.536105708e+00 2.70 -3.552232141e+00 2.72 -3.561931165e+00 2.74 -3.565727177e+00 2.76 -3.564110720e+00 2.78 -3.557540486e+00 2.80 -3.546445207e+00 2.82 -3.531225439e+00 2.84 -3.512255241e+00 2.86 -3.489883761e+00 2.88 -3.464436734e+00 2.90 -3.436217889e+00 2.92 -3.405510275e+00 2.94 -3.372577519e+00 2.96 -3.337664997e+00 2.98 -3.301000953e+00 3.00 -3.262797541e+00 3.02 -3.223253109e+00 3.04 -3.182566473e+00 3.06 -3.140912613e+00 3.08 -3.098384095e+00 3.10 -3.055167399e+00 3.12 -3.011397761e+00 3.14 -2.967199289e+00 3.16 -2.922686437e+00 3.18 -2.877964611e+00 3.20 -2.833130735e+00 3.22 -2.788273789e+00 3.24 -2.743475304e+00 3.26 -2.698809838e+00 3.28 -2.654345412e+00 3.30 -2.610143928e+00 3.32 -2.566261555e+00 3.34 -2.522749093e+00 3.36 -2.479652312e+00 3.38 -2.437012277e+00 3.40 -2.394865638e+00 3.42 -2.353244921e+00 3.44 -2.312178778e+00 3.46 -2.271692242e+00 3.48 -2.231806951e+00 3.50 -2.192541364e+00 3.52 -2.153910963e+00 3.54 -2.115928442e+00 3.56 -2.078603880e+00 3.58 -2.041944912e+00 3.60 -2.005956880e+00 3.62 -1.970642984e+00 3.64 -1.936004420e+00 3.66 -1.902040511e+00 3.68 -1.868748829e+00 3.70 -1.836125322e+00 3.72 -1.804164421e+00 3.74 -1.772859155e+00 3.76 -1.742201255e+00 3.78 -1.712181260e+00 3.80 -1.682788619e+00 3.82 -1.654011789e+00 3.84 -1.625838336e+00 3.86 -1.598255029e+00 3.88 -1.571247945e+00 3.90 -1.544802556e+00 3.92 -1.518903833e+00 3.94 -1.493536340e+00 3.96 -1.468684328e+00 3.98 -1.444331829e+00 4.00 -1.420462754e+00 4.02 -1.397060981e+00 4.04 -1.374110445e+00 4.06 -1.351595228e+00 4.08 -1.329499638e+00 4.10 -1.307808293e+00 4.12 -1.286506191e+00 4.14 -1.265578785e+00 4.16 -1.245012035e+00 4.18 -1.224792476e+00 4.20 -1.204907256e+00 4.22 -1.185344179e+00 4.24 -1.166091739e+00 4.26 -1.147150219e+00 4.28 -1.128429829e+00 4.30 -1.105038687e+00 4.32 -1.054484823e+00 4.34 -1.019968171e+00 4.36 -1.001106575e+00 4.38 -9.825852600e-01 4.40 -9.643989612e-01 4.42 -9.465423984e-01 4.44 -9.290102852e-01 4.46 -9.117973369e-01 4.48 -8.948982777e-01 4.50 -8.783078476e-01 4.52 -8.620208091e-01 4.54 -8.460319533e-01 4.56 -8.303361050e-01 4.58 -8.149281287e-01 4.60 -7.998029325e-01 4.62 -7.849554728e-01 4.64 -7.703807582e-01 4.66 -7.560738527e-01 4.68 -7.420298793e-01 4.70 -7.282440220e-01 4.72 -7.147115290e-01 4.74 -7.014277145e-01 4.76 -6.883879605e-01 4.78 -6.755877186e-01 4.80 -6.630225114e-01 4.82 -6.506879333e-01 4.84 -6.385796521e-01 4.86 -6.266934094e-01 4.88 -6.150250215e-01 4.90 -6.035703799e-01 4.92 -5.915294242e-01 4.94 -5.685178115e-01 4.96 -5.017604787e-01 4.98 -3.143676040e-01 5.00 -3.308632673e-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