# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = FeNi2 # 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 -2.794715624e+02 0.92 -2.650769956e+02 0.94 -2.515519528e+02 0.96 -2.391221098e+02 0.98 -2.271992676e+02 1.00 -2.155198211e+02 1.02 -2.041796178e+02 1.04 -1.934023408e+02 1.06 -1.834016697e+02 1.08 -1.741685233e+02 1.10 -1.656420358e+02 1.12 -1.578029465e+02 1.14 -1.504131396e+02 1.16 -1.430723079e+02 1.18 -1.355545665e+02 1.20 -1.278602870e+02 1.22 -1.202641448e+02 1.24 -1.132826241e+02 1.26 -1.072489883e+02 1.28 -1.021056764e+02 1.30 -9.755818402e+01 1.32 -9.340626264e+01 1.34 -8.955937349e+01 1.36 -8.588550922e+01 1.38 -8.219333973e+01 1.40 -7.833925982e+01 1.42 -7.427666003e+01 1.44 -7.002670979e+01 1.46 -6.562788762e+01 1.48 -6.110354361e+01 1.50 -5.646922345e+01 1.52 -5.171947988e+01 1.54 -4.683550553e+01 1.56 -4.184223985e+01 1.58 -3.684443623e+01 1.60 -3.198367495e+01 1.62 -2.734252384e+01 1.64 -2.292330630e+01 1.66 -1.874689711e+01 1.68 -1.506291899e+01 1.70 -1.177036572e+01 1.72 -8.749118515e+00 1.74 -5.948963217e+00 1.76 -3.730600372e+00 1.78 -2.156397483e+00 1.80 -1.119045439e+00 1.82 -5.016536939e-01 1.84 -1.870756860e-01 1.86 -7.385141355e-02 1.88 -9.860530354e-02 1.90 -2.191263828e-01 1.92 -3.865975760e-01 1.94 -5.649110448e-01 1.96 -7.330304978e-01 1.98 -8.853738436e-01 2.00 -1.041390470e+00 2.02 -1.219999901e+00 2.04 -1.422862356e+00 2.06 -1.640679803e+00 2.08 -1.865719282e+00 2.10 -2.091011803e+00 2.12 -2.309740389e+00 2.14 -2.515128337e+00 2.16 -2.702664724e+00 2.18 -2.870184185e+00 2.20 -3.015765136e+00 2.22 -3.138882851e+00 2.24 -3.241716407e+00 2.26 -3.327041877e+00 2.28 -3.396997877e+00 2.30 -3.453147661e+00 2.32 -3.496897183e+00 2.34 -3.529555800e+00 2.36 -3.552328872e+00 2.38 -3.566258050e+00 2.40 -3.572132477e+00 2.42 -3.570663304e+00 2.44 -3.562634331e+00 2.46 -3.548858389e+00 2.48 -3.530186989e+00 2.50 -3.507517004e+00 2.52 -3.481415368e+00 2.54 -3.452031420e+00 2.56 -3.419470163e+00 2.58 -3.383881163e+00 2.60 -3.345569594e+00 2.62 -3.304925176e+00 2.64 -3.262402318e+00 2.66 -3.218513402e+00 2.68 -3.173687421e+00 2.70 -3.128224920e+00 2.72 -3.081835021e+00 2.74 -3.033885107e+00 2.76 -2.983659775e+00 2.78 -2.930598049e+00 2.80 -2.874551609e+00 2.82 -2.815837134e+00 2.84 -2.755134287e+00 2.86 -2.692772641e+00 2.88 -2.628719984e+00 2.90 -2.562479917e+00 2.92 -2.493254833e+00 2.94 -2.419706675e+00 2.96 -2.339994490e+00 2.98 -2.252052550e+00 3.00 -2.153730920e+00 3.02 -2.042837808e+00 3.04 -1.917117880e+00 3.06 -1.774150901e+00 3.08 -1.611267844e+00 3.10 -1.425609950e+00 3.12 -1.214478282e+00 3.14 -9.796367184e-01 3.16 -7.278760036e-01 3.18 -4.667949033e-01 3.20 -2.040437079e-01 3.22 5.245569640e-02 3.24 2.945735004e-01 3.26 5.147096374e-01 3.28 7.066681979e-01 3.30 8.665880522e-01 3.32 9.935878313e-01 3.34 1.089778742e+00 3.36 1.159523814e+00 3.38 1.208238173e+00 3.40 1.241181889e+00 3.42 1.262613396e+00 3.44 1.275567499e+00 3.46 1.281996083e+00 3.48 1.283089267e+00 3.50 1.279616450e+00 3.52 1.272194300e+00 3.54 1.261452478e+00 3.56 1.248097490e+00 3.58 1.232827716e+00 3.60 1.216203137e+00 3.62 1.198692309e+00 3.64 1.180677889e+00 3.66 1.162438274e+00 3.68 1.144171006e+00 3.70 1.126007560e+00 3.72 1.108018079e+00 3.74 1.090216574e+00 3.76 1.072565706e+00 3.78 1.054980873e+00 3.80 1.037334838e+00 3.82 1.019460807e+00 3.84 1.001155781e+00 3.86 9.822055813e-01 3.88 9.625701509e-01 3.90 9.423048823e-01 3.92 9.214635517e-01 3.94 9.000976008e-01 3.96 8.782558348e-01 3.98 8.559851757e-01 4.00 8.333299415e-01 4.02 8.103325868e-01 4.04 7.870332731e-01 4.06 7.634703609e-01 4.08 7.396808315e-01 4.10 7.156994395e-01 4.12 6.915599466e-01 4.14 6.673045251e-01 4.16 6.429901532e-01 4.18 6.186735929e-01 4.20 5.944104360e-01 4.22 5.702488799e-01 4.24 5.462349006e-01 4.26 5.224137890e-01 4.28 4.988292151e-01 4.30 4.755253303e-01 4.32 4.525446153e-01 4.34 4.299290519e-01 4.36 4.077198402e-01 4.38 3.859567370e-01 4.40 3.646791162e-01 4.42 3.439237307e-01 4.44 3.237260678e-01 4.46 3.041189863e-01 4.48 2.851318104e-01 4.50 2.667903602e-01 4.52 2.491159468e-01 4.54 2.321211521e-01 4.56 2.158048910e-01 4.58 2.001565321e-01 4.60 1.851591208e-01 4.62 1.707905116e-01 4.64 1.570246004e-01 4.66 1.438345113e-01 4.68 1.311965650e-01 4.70 1.190925397e-01 4.72 1.075152388e-01 4.74 9.646848209e-02 4.76 8.596966734e-02 4.78 7.604266832e-02 4.80 6.670894989e-02 4.82 5.797436744e-02 4.84 4.984496821e-02 4.86 4.232586276e-02 4.88 3.541906628e-02 4.90 2.912145505e-02 4.92 2.342367587e-02 4.94 1.831008166e-02 4.96 1.375754425e-02 4.98 9.738101868e-03 5.00 6.222913539e-03 5.02 3.179128321e-03 5.04 5.721222613e-04 5.06 -1.623635806e-03 5.08 -3.428954594e-03 5.10 -4.865126172e-03 5.12 -5.955789619e-03 5.14 -6.726302790e-03 5.16 -7.203885621e-03 5.18 -7.418271587e-03 5.20 -7.401823744e-03 5.22 -7.188324269e-03 5.24 -6.804589401e-03 5.26 -6.276581002e-03 5.28 -5.633253730e-03 5.30 -4.905871938e-03 5.32 -4.126122256e-03 5.34 -3.326694112e-03 5.36 -2.538846986e-03 5.38 -1.791521628e-03 5.40 -1.109538064e-03 5.42 -5.129370182e-04 5.44 -1.545234414e-05 5.46 3.760030159e-04 5.48 6.607019815e-04 5.50 8.440361031e-04 5.52 9.360699499e-04 5.54 9.510466487e-04 5.56 9.066544626e-04 5.58 8.187109486e-04 5.60 7.029709030e-04 5.62 5.739830065e-04 5.64 4.442011720e-04 5.66 3.236657115e-04 5.68 2.193856128e-04 5.70 1.359461205e-04 5.72 7.430192716e-05 5.74 3.371604603e-05 5.76 1.123875566e-05 5.78 1.862735331e-06 5.80 -1.333155759e-09 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