# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Fe # implementation = 2017--Wu-C--Ni-Fe--LAMMPS--ipr1 # composition = FeNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan 2.666593735e+02 2.666593735e+02 nan nan 0.68 nan nan nan nan 2.495398411e+02 2.495398411e+02 nan nan 0.70 nan nan nan nan 2.335107966e+02 2.335107966e+02 nan nan 0.72 nan nan nan nan 2.184986204e+02 2.184986204e+02 nan nan 0.74 nan nan nan nan 2.044349566e+02 2.044349566e+02 nan nan 0.76 nan nan nan nan 1.912563601e+02 1.912563601e+02 nan nan 0.78 4.649537528e+02 4.649537528e+02 nan nan 1.789039581e+02 1.789039581e+02 nan nan 0.80 4.312359057e+02 4.312359057e+02 nan nan 1.673231280e+02 1.673231280e+02 nan nan 0.82 3.999284840e+02 3.999284840e+02 nan nan 1.564631917e+02 1.564631917e+02 nan nan 0.84 3.708563125e+02 3.708563125e+02 4.914412448e+02 4.914412448e+02 1.462771259e+02 1.462771259e+02 nan nan 0.86 3.438572434e+02 3.438572434e+02 4.596205971e+02 4.596205971e+02 1.367212895e+02 1.367212895e+02 4.979586434e+02 4.979586434e+02 0.88 3.187811876e+02 3.187811876e+02 4.297591758e+02 4.297591758e+02 1.277551672e+02 1.277551672e+02 4.662046457e+02 4.662046457e+02 0.90 2.954892124e+02 2.954892124e+02 4.017372276e+02 4.017372276e+02 1.193411302e+02 1.193411302e+02 4.363741095e+02 4.363741095e+02 0.92 2.738527032e+02 2.738527032e+02 3.754425701e+02 3.754425701e+02 1.114442126e+02 1.114442126e+02 4.083514399e+02 4.083514399e+02 0.94 2.537525836e+02 2.537525836e+02 3.507700882e+02 3.507700882e+02 1.040319041e+02 1.040319041e+02 3.820282479e+02 3.820282479e+02 0.96 2.350785927e+02 2.350785927e+02 3.276212638e+02 3.276212638e+02 9.707395784e+01 9.707395784e+01 3.573028721e+02 3.573028721e+02 0.98 2.177286160e+02 2.177286160e+02 3.059037343e+02 3.059037343e+02 9.054221274e+01 9.054221274e+01 3.340799317e+02 3.340799317e+02 1.00 2.016080655e+02 2.016080655e+02 2.855308822e+02 2.855308822e+02 8.441043011e+01 8.441043011e+01 3.122699084e+02 3.122699084e+02 1.02 1.866293069e+02 1.866293069e+02 2.664214516e+02 2.664214516e+02 7.865414324e+01 7.865414324e+01 2.917887589e+02 2.917887589e+02 1.04 1.727111307e+02 1.727111307e+02 2.484991927e+02 2.484991927e+02 7.325051940e+01 7.325051940e+01 2.725575527e+02 2.725575527e+02 1.06 1.597782635e+02 1.597782635e+02 2.316925301e+02 2.316925301e+02 6.817823345e+01 6.817823345e+01 2.545021367e+02 2.545021367e+02 1.08 1.477609177e+02 1.477609177e+02 2.159342556e+02 2.159342556e+02 6.341735212e+01 6.341735212e+01 2.375528230e+02 2.375528230e+02 1.10 1.365943756e+02 1.365943756e+02 2.011612431e+02 2.011612431e+02 5.894922828e+01 5.894922828e+01 2.216441000e+02 2.216441000e+02 1.12 1.262186066e+02 1.262186066e+02 1.873141834e+02 1.873141834e+02 5.475640426e+01 5.475640426e+01 2.067143630e+02 2.067143630e+02 1.14 1.165779139e+02 1.165779139e+02 1.743373390e+02 1.743373390e+02 5.082252360e+01 5.082252360e+01 1.927056656e+02 1.927056656e+02 1.16 1.076206091e+02 1.076206091e+02 1.621783157e+02 1.621783157e+02 4.713225041e+01 4.713225041e+01 1.795634882e+02 1.795634882e+02 1.18 9.929871217e+01 9.929871217e+01 1.507878512e+02 1.507878512e+02 4.367119575e+01 4.367119575e+01 1.672365228e+02 1.672365228e+02 1.20 9.156767506e+01 9.156767506e+01 1.401196186e+02 1.401196186e+02 4.042585030e+01 4.042585030e+01 1.556764740e+02 1.556764740e+02 1.22 8.438612680e+01 8.438612680e+01 1.301300435e+02 1.301300435e+02 3.738352285e+01 3.738352285e+01 1.448378730e+02 1.448378730e+02 1.24 7.771563851e+01 7.771563851e+01 1.207781342e+02 1.207781342e+02 3.453228392e+01 3.453228392e+01 1.346779052e+02 1.346779052e+02 1.26 7.152050663e+01 7.152050663e+01 1.120253236e+02 1.120253236e+02 3.186091420e+01 3.186091420e+01 1.251562495e+02 1.251562495e+02 1.28 6.576755304e+01 6.576755304e+01 1.038353217e+02 1.038353217e+02 2.935885716e+01 2.935885716e+01 1.162349284e+02 1.162349284e+02 1.30 6.042594043e+01 6.042594043e+01 9.617397858e+01 9.617397858e+01 2.701617558e+01 2.701617558e+01 1.078781685e+02 1.078781685e+02 1.32 5.546700204e+01 5.546700204e+01 8.900915578e+01 8.900915578e+01 2.482351156e+01 2.482351156e+01 1.000522698e+02 1.000522698e+02 1.34 5.086408423e+01 5.086408423e+01 8.231060681e+01 8.231060681e+01 2.277204967e+01 2.277204967e+01 9.272548401e+01 9.272548401e+01 1.36 4.659240116e+01 4.659240116e+01 7.604986506e+01 7.604986506e+01 2.085348292e+01 2.085348292e+01 8.586790043e+01 8.586790043e+01 1.38 4.262890036e+01 4.262890036e+01 7.020013903e+01 7.020013903e+01 1.905998134e+01 1.905998134e+01 7.945133911e+01 7.945133911e+01 1.40 3.895213853e+01 3.895213853e+01 6.473621416e+01 6.473621416e+01 1.738416293e+01 1.738416293e+01 7.344925086e+01 7.344925086e+01 1.42 3.554216648e+01 3.554216648e+01 5.963436077e+01 5.963436077e+01 1.581906664e+01 1.581906664e+01 6.783662329e+01 6.783662329e+01 1.44 3.238042284e+01 3.238042284e+01 5.487224773e+01 5.487224773e+01 1.435812732e+01 1.435812732e+01 6.258989278e+01 6.258989278e+01 1.46 2.944963552e+01 2.944963552e+01 5.042886138e+01 5.042886138e+01 1.299515244e+01 1.299515244e+01 5.768686162e+01 5.768686162e+01 1.48 2.673373042e+01 2.673373042e+01 4.628442933e+01 4.628442933e+01 1.172430036e+01 1.172430036e+01 5.310662019e+01 5.310662019e+01 1.50 2.421774698e+01 2.421774698e+01 4.242034886e+01 4.242034886e+01 1.054006007e+01 1.054006007e+01 4.882947375e+01 4.882947375e+01 1.52 2.188775974e+01 2.188775974e+01 3.881911948e+01 3.881911948e+01 9.437232256e+00 9.437232256e+00 4.483687345e+01 4.483687345e+01 1.54 1.973080572e+01 1.973080572e+01 3.546427956e+01 3.546427956e+01 8.410911611e+00 8.410911611e+00 4.111135149e+01 4.111135149e+01 1.56 1.773481700e+01 1.773481700e+01 3.234034656e+01 3.234034656e+01 7.456470203e+00 7.456470203e+00 3.763645982e+01 3.763645982e+01 1.58 1.588855820e+01 1.588855820e+01 2.943276078e+01 2.943276078e+01 6.569541940e+00 6.569541940e+00 3.439671256e+01 3.439671256e+01 1.60 1.418156842e+01 1.418156842e+01 2.672783226e+01 2.672783226e+01 5.746007937e+00 5.746007937e+00 3.137753149e+01 3.137753149e+01 1.62 1.260410736e+01 1.260410736e+01 2.421269085e+01 2.421269085e+01 4.981982787e+00 4.981982787e+00 2.856519483e+01 2.856519483e+01 1.64 1.114710525e+01 1.114710525e+01 2.187523899e+01 2.187523899e+01 4.273801627e+00 4.273801627e+00 2.594678867e+01 2.594678867e+01 1.66 9.802116414e+00 9.802116414e+00 1.970410724e+01 1.970410724e+01 3.618007973e+00 3.618007973e+00 2.351016135e+01 2.351016135e+01 1.68 8.561276009e+00 8.561276009e+00 1.768861233e+01 1.768861233e+01 3.011342242e+00 3.011342242e+00 2.124388020e+01 2.124388020e+01 1.70 7.417259923e+00 7.417259923e+00 1.581871752e+01 1.581871752e+01 2.450737477e+00 2.450737477e+00 1.913719079e+01 1.913719079e+01 1.72 6.363247447e+00 6.363247447e+00 1.408499523e+01 1.408499523e+01 1.933602946e+00 1.933602946e+00 1.717997841e+01 1.717997841e+01 1.74 5.392886573e+00 5.392886573e+00 1.247859177e+01 1.247859177e+01 1.456920641e+00 1.456920641e+00 1.536273167e+01 1.536273167e+01 1.76 4.500261746e+00 4.500261746e+00 1.099119402e+01 1.099119402e+01 1.017720046e+00 1.017720046e+00 1.367650815e+01 1.367650815e+01 1.78 3.679863838e+00 3.679863838e+00 9.614998021e+00 9.614998021e+00 6.139452120e-01 6.139452120e-01 1.211290189e+01 1.211290189e+01 1.80 2.926562247e+00 2.926562247e+00 8.342679272e+00 8.342679272e+00 2.433108156e-01 2.433108156e-01 1.066401274e+01 1.066401274e+01 1.82 2.235578917e+00 2.235578917e+00 7.167364740e+00 7.167364740e+00 -9.633578620e-02 -9.633578620e-02 9.322417345e+00 9.322417345e+00 1.84 1.602464176e+00 1.602464176e+00 6.082606418e+00 6.082606418e+00 -4.070218255e-01 -4.070218255e-01 8.081141791e+00 8.081141791e+00 1.86 1.023074241e+00 1.023074241e+00 5.082356362e+00 5.082356362e+00 -6.906560199e-01 -6.906560199e-01 6.933635685e+00 6.933635685e+00 1.88 4.935502869e-01 4.935502869e-01 4.160943151e+00 4.160943151e+00 -9.490350863e-01 -9.490350863e-01 5.873747745e+00 5.873747745e+00 1.90 1.029895644e-02 1.029895644e-02 3.313049650e+00 3.313049650e+00 -1.183849915e+00 -1.183849915e+00 4.895702689e+00 4.895702689e+00 1.92 -4.300257794e-01 -4.300257794e-01 2.533692044e+00 2.533692044e+00 -1.396691410e+00 -1.396691410e+00 3.994079430e+00 3.994079430e+00 1.94 -8.305395129e-01 -8.305395129e-01 1.818200044e+00 1.818200044e+00 -1.589056019e+00 -1.589056019e+00 3.163790478e+00 3.163790478e+00 1.96 -1.194143133e+00 -1.194143133e+00 1.162198216e+00 1.162198216e+00 -1.762350971e+00 -1.762350971e+00 2.400062473e+00 2.400062473e+00 1.98 -1.523537466e+00 -1.523537466e+00 5.615883804e-01 5.615883804e-01 -1.917899229e+00 -1.917899229e+00 1.698417825e+00 1.698417825e+00 2.00 -1.821236927e+00 -1.821236927e+00 1.253298859e-02 1.253298859e-02 -2.056944191e+00 -2.056944191e+00 1.054657355e+00 1.054657355e+00 2.02 -2.089582217e+00 -2.089582217e+00 -4.885605281e-01 -4.885605281e-01 -2.180654120e+00 -2.180654120e+00 4.648439281e-01 4.648439281e-01 2.04 -2.330752169e+00 -2.330752169e+00 -9.450545367e-01 -9.450545367e-01 -2.290126193e+00 -2.290126193e+00 -7.471301249e-02 -7.471301249e-02 2.06 -2.546774765e+00 -2.546774765e+00 -1.360095115e+00 -1.360095115e+00 -2.385986060e+00 -2.385986060e+00 -5.674720301e-01 -5.674720301e-01 2.08 -2.739537414e+00 -2.739537414e+00 -1.736625185e+00 -1.736625185e+00 -2.466730445e+00 -2.466730445e+00 -1.016673467e+00 -1.016673467e+00 2.10 -2.910796522e+00 -2.910796522e+00 -2.077396869e+00 -2.077396869e+00 -2.538160103e+00 -2.538160103e+00 -1.425352433e+00 -1.425352433e+00 2.12 -3.062186409e+00 -3.062186409e+00 -2.384983151e+00 -2.384983151e+00 -2.600565328e+00 -2.600565328e+00 -1.796351059e+00 -1.796351059e+00 2.14 -3.195227616e+00 -3.195227616e+00 -2.661788847e+00 -2.661788847e+00 -2.653294150e+00 -2.653294150e+00 -2.132330063e+00 -2.132330063e+00 2.16 -3.311334652e+00 -3.311334652e+00 -2.910060948e+00 -2.910060948e+00 -2.697094505e+00 -2.697094505e+00 -2.435779641e+00 -2.435779641e+00 2.18 -3.411823209e+00 -3.411823209e+00 -3.131898357e+00 -3.131898357e+00 -2.732667156e+00 -2.732667156e+00 -2.709029756e+00 -2.709029756e+00 2.20 -3.497916885e+00 -3.497916885e+00 -3.329261053e+00 -3.329261053e+00 -2.760668376e+00 -2.760668376e+00 -2.954259822e+00 -2.954259822e+00 2.22 -3.570753456e+00 -3.570753456e+00 -3.503978725e+00 -3.503978725e+00 -2.781712490e+00 -2.781712490e+00 -3.173507845e+00 -3.173507845e+00 2.24 -3.631390712e+00 -3.631390712e+00 -3.657758885e+00 -3.657758885e+00 -2.796374269e+00 -2.796374269e+00 -3.368679020e+00 -3.368679020e+00 2.26 -3.680812087e+00 -3.680812087e+00 -3.792194523e+00 -3.792194523e+00 -2.805191195e+00 -2.805191195e+00 -3.541553856e+00 -3.541553856e+00 2.28 -3.719954325e+00 -3.719954325e+00 -3.908771283e+00 -3.908771283e+00 -2.808665593e+00 -2.808665593e+00 -3.693795808e+00 -3.693795808e+00 2.30 -3.749753883e+00 -3.749753883e+00 -4.008874236e+00 -4.008874236e+00 -2.807266644e+00 -2.807266644e+00 -3.826958477e+00 -3.826958477e+00 2.32 -3.770814494e+00 -3.770814494e+00 -4.093794232e+00 -4.093794232e+00 -2.801432277e+00 -2.801432277e+00 -3.942492381e+00 -3.942492381e+00 2.34 -3.783888784e+00 -3.783888784e+00 -4.164733882e+00 -4.164733882e+00 -2.791570952e+00 -2.791570952e+00 -4.041751355e+00 -4.041751355e+00 2.36 -3.789711812e+00 -3.789711812e+00 -4.222813177e+00 -4.222813177e+00 -2.778063339e+00 -2.778063339e+00 -4.125998565e+00 -4.125998565e+00 2.38 -3.788914902e+00 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