# 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 = AlNi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.166188989e+02 nan nan 0.92 2.931775985e+02 nan nan 0.94 2.713565283e+02 nan nan 0.96 2.510477257e+02 nan nan 0.98 2.321502580e+02 2.984781967e+02 nan 1.00 2.145697699e+02 2.781837904e+02 nan 1.02 1.982180612e+02 2.591695995e+02 3.031385493e+02 1.04 1.830126909e+02 2.413582365e+02 2.832900953e+02 1.06 1.688766068e+02 2.246768461e+02 2.646424217e+02 1.08 1.557377994e+02 2.090568475e+02 2.471262125e+02 1.10 1.435289768e+02 1.944336897e+02 2.306760147e+02 1.12 1.321872615e+02 1.807466209e+02 2.152300297e+02 1.14 1.216539058e+02 1.679384717e+02 2.007299147e+02 1.16 1.118740262e+02 1.559554486e+02 1.871205950e+02 1.18 1.027963536e+02 1.447469406e+02 1.743500864e+02 1.20 9.437300058e+01 1.342653360e+02 1.623693264e+02 1.22 8.655924271e+01 1.244658497e+02 1.511320155e+02 1.24 7.931331445e+01 1.153063598e+02 1.405944658e+02 1.26 7.259621756e+01 1.067472543e+02 1.307154584e+02 1.28 6.637154203e+01 9.875128517e+01 1.214561080e+02 1.30 6.060529833e+01 9.128343170e+01 1.127797355e+02 1.32 5.526576043e+01 8.431077120e+01 1.046517460e+02 1.34 5.032331871e+01 7.780235689e+01 9.703951470e+01 1.36 4.575034251e+01 7.172910302e+01 8.991227845e+01 1.38 4.152105116e+01 6.606367617e+01 8.324103265e+01 1.40 3.761139352e+01 6.078039289e+01 7.699843432e+01 1.42 3.399893509e+01 5.585512332e+01 7.115871016e+01 1.44 3.066275231e+01 5.126519993e+01 6.569756938e+01 1.46 2.758333379e+01 4.698933182e+01 6.059212150e+01 1.48 2.474248769e+01 4.300752375e+01 5.582079845e+01 1.50 2.212325517e+01 3.930099973e+01 5.136328078e+01 1.52 1.970982934e+01 3.585213122e+01 4.720042813e+01 1.54 1.748747941e+01 3.264436922e+01 4.331421318e+01 1.56 1.544247977e+01 2.966218036e+01 3.968765931e+01 1.58 1.356204359e+01 2.689098672e+01 3.630478172e+01 1.60 1.183426069e+01 2.431710900e+01 3.315053159e+01 1.62 1.024803950e+01 2.192771304e+01 3.021074335e+01 1.64 8.793052651e+00 1.971075947e+01 2.747208494e+01 1.66 7.459686189e+00 1.765495616e+01 2.492201053e+01 1.68 6.238992025e+00 1.574971354e+01 2.254871609e+01 1.70 5.122643476e+00 1.398510246e+01 2.034109726e+01 1.72 4.102893703e+00 1.235181449e+01 1.828870949e+01 1.74 3.172536838e+00 1.084112460e+01 1.638173049e+01 1.76 2.324871667e+00 9.444855917e+00 1.461092469e+01 1.78 1.553667640e+00 8.155346624e+00 1.296760962e+01 1.80 8.531331519e-01 6.965418789e+00 1.144362423e+01 1.82 2.178858528e-01 5.868348962e+00 1.003129888e+01 1.84 -3.570750665e-01 4.857840563e+00 8.723427028e+00 1.86 -8.763947798e-01 3.927997887e+00 7.513238563e+00 1.88 -1.344387035e+00 3.073301588e+00 6.394374455e+00 1.90 -1.765056752e+00 2.288585682e+00 5.360862978e+00 1.92 -2.142121150e+00 1.569015871e+00 4.407097189e+00 1.94 -2.479029459e+00 9.100691386e-01 3.527813640e+00 1.96 -2.778981342e+00 3.075146089e-01 2.718072365e+00 1.98 -3.044944082e+00 -2.426045102e-01 1.973237916e+00 2.00 -3.279668639e+00 -7.439878890e-01 1.288961484e+00 2.02 -3.485704624e+00 -1.200094000e+00 6.611640742e-01 2.04 -3.665414287e+00 -1.614155134e+00 8.602055874e-02 2.06 -3.820985558e+00 -1.989191486e+00 -4.400553203e-01 2.08 -3.954444223e+00 -2.328024394e+00 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-4.541081816e+00 -4.539939694e+00 2.46 -4.112693993e+00 -4.537837203e+00 -4.572137507e+00 2.48 -4.058780978e+00 -4.527731952e+00 -4.594622376e+00 2.50 -4.002582840e+00 -4.511396105e+00 -4.608204841e+00 2.52 -3.944429379e+00 -4.489413820e+00 -4.613639510e+00 2.54 -3.884621842e+00 -4.462326437e+00 -4.611628621e+00 2.56 -3.823435103e+00 -4.430635355e+00 -4.602825378e+00 2.58 -3.761119688e+00 -4.394804718e+00 -4.587837094e+00 2.60 -3.697903649e+00 -4.355263936e+00 -4.567228137e+00 2.62 -3.633994315e+00 -4.312410043e+00 -4.541522703e+00 2.64 -3.569579901e+00 -4.266609901e+00 -4.511207417e+00 2.66 -3.504831011e+00 -4.218202270e+00 -4.476733779e+00 2.68 -3.439902026e+00 -4.167499731e+00 -4.438520455e+00 2.70 -3.374932394e+00 -4.114790501e+00 -4.396955431e+00 2.72 -3.310047820e+00 -4.060340116e+00 -4.352398034e+00 2.74 -3.245361374e+00 -4.004393013e+00 -4.305180829e+00 2.76 -3.180974514e+00 -3.947174005e+00 -4.255611394e+00 2.78 -3.116978029e+00 -3.888889663e+00 -4.203973991e+00 2.80 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-3.140152251e+00 3.16 -2.041804663e+00 -2.756301866e+00 -3.081464914e+00 3.18 -1.994203656e+00 -2.701013856e+00 -3.023321587e+00 3.20 -1.947534618e+00 -2.646464914e+00 -2.965762379e+00 3.22 -1.901791342e+00 -2.592673839e+00 -2.908822821e+00 3.24 -1.856966508e+00 -2.539656462e+00 -2.852534223e+00 3.26 -1.813051811e+00 -2.487425894e+00 -2.796924002e+00 3.28 -1.770038083e+00 -2.435992758e+00 -2.742015990e+00 3.30 -1.727915396e+00 -2.385365403e+00 -2.687830722e+00 3.32 -1.686673165e+00 -2.335550103e+00 -2.634385702e+00 3.34 -1.646300231e+00 -2.286551242e+00 -2.581695647e+00 3.36 -1.606784952e+00 -2.238371482e+00 -2.529772723e+00 3.38 -1.568115267e+00 -2.191011924e+00 -2.478626756e+00 3.40 -1.530278772e+00 -2.144472248e+00 -2.428265430e+00 3.42 -1.493262772e+00 -2.098750855e+00 -2.378694473e+00 3.44 -1.457054345e+00 -2.053844984e+00 -2.329917827e+00 3.46 -1.421640385e+00 -2.009750832e+00 -2.281937807e+00 3.48 -1.387007651e+00 -1.966463656e+00 -2.234757472e+00 3.50 -1.353142806e+00 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-8.598329314e-01 -1.286779843e+00 -1.484107070e+00 3.88 -8.380841945e-01 -1.257842132e+00 -1.451686432e+00 3.90 -8.168519701e-01 -1.229514660e+00 -1.419909847e+00 3.92 -7.961253482e-01 -1.201786882e+00 -1.388766927e+00 3.94 -7.758936084e-01 -1.174648321e+00 -1.358247277e+00 3.96 -7.561462195e-01 -1.148088576e+00 -1.328340510e+00 3.98 -7.368728397e-01 -1.122097338e+00 -1.299036269e+00 4.00 -7.180633152e-01 -1.096664390e+00 -1.270324237e+00 4.02 -7.000734659e-01 -1.071779623e+00 -1.242194154e+00 4.04 -6.882066959e-01 -1.047433035e+00 -1.214635826e+00 4.06 -7.033757817e-01 -1.023614743e+00 -1.187639137e+00 4.08 -7.844698686e-01 -1.000314981e+00 -1.161194058e+00 4.10 -7.715905125e-01 -9.775241120e-01 -1.135290657e+00 4.12 -7.552984175e-01 -9.552326248e-01 -1.109919103e+00 4.14 -7.393470732e-01 -9.334311400e-01 -1.085069675e+00 4.16 -7.237295690e-01 -9.121104115e-01 -1.060732767e+00 4.18 -7.084391266e-01 -8.912613287e-01 -1.036898890e+00 4.20 -6.934690988e-01 -8.708749171e-01 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