# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrNi2 # 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 nan 0.92 -3.597865623e+02 0.94 -3.347262496e+02 0.96 -3.116778607e+02 0.98 -2.903688521e+02 1.00 -2.706538713e+02 1.02 -2.522678576e+02 1.04 -2.351996663e+02 1.06 -2.193632723e+02 1.08 -2.047768483e+02 1.10 -1.913447098e+02 1.12 -1.789207032e+02 1.14 -1.674518183e+02 1.16 -1.568322639e+02 1.18 -1.470282555e+02 1.20 -1.379905199e+02 1.22 -1.296478518e+02 1.24 -1.219342344e+02 1.26 -1.147959306e+02 1.28 -1.081079366e+02 1.30 -1.018162817e+02 1.32 -9.582994474e+01 1.34 -9.008194422e+01 1.36 -8.448698414e+01 1.38 -7.904118079e+01 1.40 -7.370387711e+01 1.42 -6.848020662e+01 1.44 -6.332592825e+01 1.46 -5.817548819e+01 1.48 -5.302870654e+01 1.50 -4.786336035e+01 1.52 -4.268756182e+01 1.54 -3.752964064e+01 1.56 -3.242692376e+01 1.58 -2.740944150e+01 1.60 -2.250553557e+01 1.62 -1.774912903e+01 1.64 -1.316877158e+01 1.66 -9.048503759e+00 1.68 -6.080450464e+00 1.70 -4.024054302e+00 1.72 -2.642906783e+00 1.74 -1.741061544e+00 1.76 -1.176002724e+00 1.78 -8.466498645e-01 1.80 -6.646271249e-01 1.82 -5.702404563e-01 1.84 -5.291228286e-01 1.86 -5.409167285e-01 1.88 -5.926436464e-01 1.90 -6.912423312e-01 1.92 -8.432026583e-01 1.94 -1.036727986e+00 1.96 -1.252848519e+00 1.98 -1.478868645e+00 2.00 -1.701991797e+00 2.02 -1.914865133e+00 2.04 -2.120809589e+00 2.06 -2.315700851e+00 2.08 -2.500626569e+00 2.10 -2.677469543e+00 2.12 -2.847976652e+00 2.14 -2.992598746e+00 2.16 -3.135077319e+00 2.18 -3.263969156e+00 2.20 -3.376115850e+00 2.22 -3.469420945e+00 2.24 -3.544448121e+00 2.26 -3.602712806e+00 2.28 -3.646322194e+00 2.30 -3.677871945e+00 2.32 -3.700289520e+00 2.34 -3.702911167e+00 2.36 -3.705093608e+00 2.38 -3.702080703e+00 2.40 -3.684512169e+00 2.42 -3.666746481e+00 2.44 -3.644234423e+00 2.46 -3.617709324e+00 2.48 -3.588001898e+00 2.50 -3.555951610e+00 2.52 -3.521770901e+00 2.54 -3.485299039e+00 2.56 -3.446382544e+00 2.58 -3.404950080e+00 2.60 -3.358561507e+00 2.62 -3.310637798e+00 2.64 -3.260203460e+00 2.66 -3.207571318e+00 2.68 -3.152815818e+00 2.70 -3.095797260e+00 2.72 -3.036403997e+00 2.74 -2.974505401e+00 2.76 -2.909978263e+00 2.78 -2.842782210e+00 2.80 -2.773048854e+00 2.82 -2.700933844e+00 2.84 -2.626527327e+00 2.86 -2.549780980e+00 2.88 -2.470475215e+00 2.90 -2.388339481e+00 2.92 -2.303408129e+00 2.94 -2.215935024e+00 2.96 -2.126590433e+00 2.98 -2.036188234e+00 3.00 -1.944359622e+00 3.02 -1.851670151e+00 3.04 -1.761405022e+00 3.06 -1.673225681e+00 3.08 -1.587871733e+00 3.10 -1.505910456e+00 3.12 -1.427842247e+00 3.14 -1.346560760e+00 3.16 -1.272629614e+00 3.18 -1.202025967e+00 3.20 -1.134735052e+00 3.22 -1.070692268e+00 3.24 -1.009852447e+00 3.26 -9.521892516e-01 3.28 -8.976920558e-01 3.30 -8.463480489e-01 3.32 -7.981138246e-01 3.34 -7.528815047e-01 3.36 -7.104717679e-01 3.38 -6.706227650e-01 3.40 -6.330414435e-01 3.42 -5.975426915e-01 3.44 -5.639537055e-01 3.46 -5.321169870e-01 3.48 -5.019106971e-01 3.50 -4.732557364e-01 3.52 -4.461139404e-01 3.54 -4.204801638e-01 3.56 -3.963714901e-01 3.58 -3.738161761e-01 3.60 -3.528459069e-01 3.62 -3.334948716e-01 3.64 -3.158027619e-01 3.66 -2.998327691e-01 3.68 -2.798849575e-01 3.70 -2.643695919e-01 3.72 -2.497897957e-01 3.74 -2.360867806e-01 3.76 -2.232038455e-01 3.78 -2.110863506e-01 3.80 -1.996816533e-01 3.82 -1.889389271e-01 3.84 -1.788091889e-01 3.86 -1.692468054e-01 3.88 -1.602218691e-01 3.90 -1.517120490e-01 3.92 -1.436950249e-01 3.94 -1.361482698e-01 3.96 -1.290490251e-01 3.98 -1.223745351e-01 4.00 -1.161019720e-01 4.02 -1.102084849e-01 4.04 -1.046711723e-01 4.06 -9.946715279e-02 4.08 -9.457340874e-02 4.10 -8.996696040e-02 4.12 -8.562455017e-02 4.14 -8.151294381e-02 4.16 -7.758286074e-02 4.18 -7.378349342e-02 4.20 -7.007133588e-02 4.22 -6.639739883e-02 4.24 -6.268664392e-02 4.26 -5.888075300e-02 4.28 -5.493797334e-02 4.30 -5.083129528e-02 4.32 -4.654650978e-02 4.34 -4.208046930e-02 4.36 -3.743960014e-02 4.38 -3.263844163e-02 4.40 -2.769837653e-02 4.42 -2.264659055e-02 4.44 -1.751507333e-02 4.46 -1.234014885e-02 4.48 -7.161742418e-03 4.50 -2.023191472e-03 4.52 3.028781035e-03 4.54 7.944175399e-03 4.56 1.267576125e-02 4.58 1.717631773e-02 4.60 2.139748620e-02 4.62 2.529078417e-02 4.64 2.880916696e-02 4.66 3.190964383e-02 4.68 3.455594265e-02 4.70 3.672202904e-02 4.72 3.839482777e-02 4.74 3.957597658e-02 4.76 4.028298160e-02 4.78 4.055895657e-02 4.80 4.046203085e-02 4.82 4.003791306e-02 4.84 3.933320683e-02 4.86 3.839533169e-02 4.88 3.726927181e-02 4.90 3.599569457e-02 4.92 3.460988970e-02 4.94 3.314101462e-02 4.96 3.161246820e-02 4.98 3.004243001e-02 5.00 2.844447818e-02 5.02 2.682845204e-02 5.04 2.520139011e-02 5.06 2.356842817e-02 5.08 2.193278225e-02 5.10 2.029585070e-02 5.12 1.865686021e-02 5.14 1.701258046e-02 5.16 1.535706756e-02 5.18 1.368133050e-02 5.20 1.398328995e-02 5.22 1.300643797e-02 5.24 1.213916115e-02 5.26 1.137470375e-02 5.28 1.070267128e-02 5.30 1.010909195e-02 5.32 9.576926360e-03 5.34 9.086755438e-03 5.36 8.617982834e-03 5.38 8.150543993e-03 5.40 7.666639822e-03 5.42 7.152579767e-03 5.44 6.600584959e-03 5.46 6.009831119e-03 5.48 5.387112682e-03 5.50 4.746737085e-03 5.52 4.109645912e-03 5.54 3.495392589e-03 5.56 2.912065064e-03 5.58 2.367788884e-03 5.60 1.871067076e-03 5.62 1.429518604e-03 5.64 1.048844302e-03 5.66 7.321838398e-04 5.68 4.798211724e-04 5.70 2.891683847e-04 5.72 1.549053001e-04 5.74 6.928723884e-05 5.76 2.261702034e-05 5.78 3.636274951e-06 5.80 1.439364836e-08 5.82 -1.172827708e-06 5.84 -1.298217956e-05 5.86 -4.849998480e-05 5.88 -1.207996677e-04 5.90 -2.429673277e-04 5.92 -4.280625821e-04 5.94 -6.891851535e-04 5.96 -1.039427960e-03 5.98 -1.491848534e-03 6.00 -9.745994621e-04