# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Henriksson-K-O-E-Bjorkas-C-Nordlund-K--Fe-C # implementation = 2013--Henriksson-K-O-E--Fe-C--LAMMPS--ipr1 # composition = C3Fe # 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 1.131423024e+03 nan nan 0.72 1.013131520e+03 nan nan 0.74 9.112097246e+02 nan nan 0.76 8.178453016e+02 1.151582714e+03 nan 0.78 7.320251926e+02 1.033378423e+03 1.184011227e+03 0.80 6.525765364e+02 9.338919336e+02 1.070933791e+03 0.82 5.812181777e+02 8.479036939e+02 9.679668092e+02 0.84 5.196745829e+02 7.708003403e+02 8.747242947e+02 0.86 4.670312307e+02 7.010425796e+02 7.911030255e+02 0.88 4.200753515e+02 6.371842313e+02 7.148223552e+02 0.90 3.783722477e+02 5.777037801e+02 6.468367249e+02 0.92 3.392074418e+02 5.206340982e+02 5.852310042e+02 0.94 2.997817910e+02 4.671791846e+02 5.288968989e+02 0.96 2.611653237e+02 4.173086321e+02 4.775155497e+02 0.98 2.249538744e+02 3.713790407e+02 4.314514141e+02 1.00 1.926615465e+02 3.302308889e+02 3.896504045e+02 1.02 1.652537827e+02 2.942118733e+02 3.498945016e+02 1.04 1.433546374e+02 2.636822897e+02 3.124305689e+02 1.06 1.268113260e+02 2.372180815e+02 2.786858003e+02 1.08 1.136567918e+02 2.120148785e+02 2.483619411e+02 1.10 1.012374127e+02 1.885652059e+02 2.206731249e+02 1.12 8.934967962e+01 1.668448063e+02 1.960418741e+02 1.14 7.819991062e+01 1.468066108e+02 1.749886456e+02 1.16 6.805138716e+01 1.288178609e+02 1.577766783e+02 1.18 5.920206608e+01 1.133564502e+02 1.426255005e+02 1.20 5.184016489e+01 1.006660768e+02 1.289248958e+02 1.22 4.592796288e+01 9.055300044e+01 1.164198593e+02 1.24 4.105173150e+01 8.227993204e+01 1.047765818e+02 1.26 3.663439380e+01 7.454044636e+01 9.413366810e+01 1.28 3.262959851e+01 6.696447071e+01 8.409325332e+01 1.30 2.899961716e+01 5.950771408e+01 7.467353679e+01 1.32 2.571041819e+01 5.225840321e+01 6.601929023e+01 1.34 2.271487904e+01 4.533010573e+01 5.825275671e+01 1.36 1.986920988e+01 3.884819607e+01 5.146431686e+01 1.38 1.715632700e+01 3.295177079e+01 4.568814340e+01 1.40 1.451651742e+01 2.779104319e+01 4.078015714e+01 1.42 1.170973355e+01 2.339759999e+01 3.643303528e+01 1.44 8.847460833e+00 1.978699830e+01 3.226804026e+01 1.46 6.071527960e+00 1.702291194e+01 2.819629222e+01 1.48 3.503609602e+00 1.480509209e+01 2.426575975e+01 1.50 1.221633311e+00 1.263510785e+01 2.049578302e+01 1.52 -7.166319727e-01 1.050404403e+01 1.693000010e+01 1.54 -2.274504829e+00 8.449404352e+00 1.363089983e+01 1.56 -3.445789868e+00 6.504859060e+00 1.066595914e+01 1.58 -4.332139203e+00 4.698110242e+00 8.106105087e+00 1.60 -4.968494557e+00 3.050078768e+00 6.020305620e+00 1.62 -5.361587406e+00 1.575402269e+00 4.456493512e+00 1.64 -5.536545173e+00 2.838926304e-01 3.197004028e+00 1.66 -5.624896555e+00 -8.178180953e-01 2.125871214e+00 1.68 -5.664649232e+00 -1.725527832e+00 1.242644939e+00 1.70 -5.675374757e+00 -2.438535980e+00 4.746439635e-01 1.72 -5.657992052e+00 -2.992530015e+00 -3.015796319e-01 1.74 -5.608239928e+00 -3.423049930e+00 -1.143000444e+00 1.76 -5.527495413e+00 -3.802224292e+00 -1.995651948e+00 1.78 -5.418857245e+00 -4.131856339e+00 -2.806722688e+00 1.80 -5.286736157e+00 -4.396876955e+00 -3.529508712e+00 1.82 -5.136167229e+00 -4.591642883e+00 -4.127616034e+00 1.84 -4.972120552e+00 -4.723632452e+00 -4.578146531e+00 1.86 -4.798957077e+00 -4.794029765e+00 -4.873604703e+00 1.88 -4.620194058e+00 -4.809591086e+00 -5.022245267e+00 1.90 -4.438692629e+00 -4.782148583e+00 -5.046585531e+00 1.92 -4.257216189e+00 -4.726430951e+00 -4.979917455e+00 1.94 -4.079768789e+00 -4.657448656e+00 -4.860979403e+00 1.96 -3.917960932e+00 -4.587891830e+00 -4.727517383e+00 1.98 -3.776549030e+00 -4.526115181e+00 -4.610084499e+00 2.00 -3.655925975e+00 -4.475272741e+00 -4.527689395e+00 2.02 -3.546028866e+00 -4.419242563e+00 -4.463097005e+00 2.04 -3.437170939e+00 -4.340974048e+00 -4.393561817e+00 2.06 -3.329579968e+00 -4.242612954e+00 -4.319771804e+00 2.08 -3.223452833e+00 -4.139624268e+00 -4.242347165e+00 2.10 -3.118960053e+00 -4.029966314e+00 -4.162530529e+00 2.12 -3.016248172e+00 -3.910096703e+00 -4.082366674e+00 2.14 -2.915441956e+00 -3.781309114e+00 -4.001706944e+00 2.16 -2.809794974e+00 -3.645041295e+00 -3.920402373e+00 2.18 -2.678565298e+00 -3.502885308e+00 -3.838412805e+00 2.20 -2.522945211e+00 -3.356589389e+00 -3.755763991e+00 2.22 -2.346041820e+00 -3.208048001e+00 -3.672495940e+00 2.24 -2.151202990e+00 -3.059277321e+00 -3.588612022e+00 2.26 -1.942068929e+00 -2.912374059e+00 -3.504041172e+00 2.28 -1.722612602e+00 -2.769456250e+00 -3.418627033e+00 2.30 -1.497163597e+00 -2.632585920e+00 -3.332155347e+00 2.32 -1.270410255e+00 -2.503675414e+00 -3.244422134e+00 2.34 -1.047373826e+00 -2.384382134e+00 -3.155330143e+00 2.36 -8.333459040e-01 -2.276000377e+00 -3.064984685e+00 2.38 -6.337761394e-01 -2.179363235e+00 -2.974200188e+00 2.40 -4.540921628e-01 -2.094770775e+00 -2.884622160e+00 2.42 -2.994309011e-01 -2.012568205e+00 -2.784489509e+00 2.44 -1.742669639e-01 -1.921112001e+00 -2.662993524e+00 2.46 -8.194951291e-02 -1.815483311e+00 -2.522249999e+00 2.48 -2.420941309e-02 -1.697287119e+00 -2.364497431e+00 2.50 -7.600110257e-04 -1.568523221e+00 -2.192129196e+00 2.52 0.000000000e+00 -1.431319497e+00 -2.007723237e+00 2.54 0.000000000e+00 -1.287941456e+00 -1.814066262e+00 2.56 0.000000000e+00 -1.140795483e+00 -1.614169992e+00 2.58 0.000000000e+00 -9.924230989e-01 -1.411277112e+00 2.60 0.000000000e+00 -8.454833968e-01 -1.208854357e+00 2.62 0.000000000e+00 -7.027205385e-01 -1.010569385e+00 2.64 0.000000000e+00 -5.669130305e-01 -8.202467339e-01 2.66 0.000000000e+00 -4.408017266e-01 -6.417961558e-01 2.68 0.000000000e+00 -3.269945961e-01 -4.791045724e-01 2.70 0.000000000e+00 -2.278487899e-01 -3.358819383e-01 2.72 0.000000000e+00 -1.453348971e-01 -2.154540973e-01 2.74 0.000000000e+00 -8.089444394e-02 -1.205056337e-01 2.76 0.000000000e+00 -3.530858203e-02 -5.279513680e-02 2.78 0.000000000e+00 -8.601181825e-03 -1.289136247e-02 2.80 0.000000000e+00 4.601629945e-09 6.331842804e-09 2.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.00 0.000000000e+00 0.000000000e+00 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