# 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 = CrCu2 # 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 -1.687543197e+02 0.92 -1.645582351e+02 0.94 -1.577826548e+02 0.96 -1.486366271e+02 0.98 -1.401382933e+02 1.00 -1.340790526e+02 1.02 -1.296501170e+02 1.04 -1.250718534e+02 1.06 -1.199061624e+02 1.08 -1.149146959e+02 1.10 -1.100386716e+02 1.12 -1.045623464e+02 1.14 -9.824371981e+01 1.16 -9.131839381e+01 1.18 -8.474383226e+01 1.20 -7.974915594e+01 1.22 -7.662521069e+01 1.24 -7.457627136e+01 1.26 -7.270193398e+01 1.28 -7.060962530e+01 1.30 -6.827742469e+01 1.32 -6.568840710e+01 1.34 -6.284389095e+01 1.36 -6.001189136e+01 1.38 -5.756718293e+01 1.40 -5.558227693e+01 1.42 -5.372867310e+01 1.44 -5.165281440e+01 1.46 -4.921439670e+01 1.48 -4.646320180e+01 1.50 -4.347954741e+01 1.52 -4.034682120e+01 1.54 -3.709681743e+01 1.56 -3.360328527e+01 1.58 -2.958682430e+01 1.60 -2.485339450e+01 1.62 -1.951717942e+01 1.64 -1.391676437e+01 1.66 -8.806857434e+00 1.68 -4.474646693e+00 1.70 -1.501937833e+00 1.72 2.596864144e-01 1.74 1.142703554e+00 1.76 1.446379568e+00 1.78 1.416570576e+00 1.80 1.230204305e+00 1.82 9.988854111e-01 1.84 7.713965749e-01 1.86 5.380027285e-01 1.88 2.848683083e-01 1.90 1.981278226e-02 1.92 -2.439250462e-01 1.94 -4.989884871e-01 1.96 -7.425658298e-01 1.98 -9.748245550e-01 2.00 -1.197876359e+00 2.02 -1.414308668e+00 2.04 -1.624015555e+00 2.06 -1.825745644e+00 2.08 -2.017837449e+00 2.10 -2.198699731e+00 2.12 -2.367185857e+00 2.14 -2.522752414e+00 2.16 -2.665056095e+00 2.18 -2.793075176e+00 2.20 -2.905230724e+00 2.22 -3.000479784e+00 2.24 -3.079341601e+00 2.26 -3.142728204e+00 2.28 -3.191875176e+00 2.30 -3.228261689e+00 2.32 -3.253236614e+00 2.34 -3.268084326e+00 2.36 -3.274093271e+00 2.38 -3.272466427e+00 2.40 -3.264297040e+00 2.42 -3.250712749e+00 2.44 -3.232892462e+00 2.46 -3.211985028e+00 2.48 -3.189106334e+00 2.50 -3.165284642e+00 2.52 -3.140957298e+00 2.54 -3.116229815e+00 2.56 -3.091198530e+00 2.58 -3.065957894e+00 2.60 -3.040826023e+00 2.62 -3.016193406e+00 2.64 -2.992461007e+00 2.66 -2.969919702e+00 2.68 -2.948504541e+00 2.70 -2.927477461e+00 2.72 -2.905682234e+00 2.74 -2.881746473e+00 2.76 -2.854177683e+00 2.78 -2.821583578e+00 2.80 -2.782700642e+00 2.82 -2.736560670e+00 2.84 -2.682571309e+00 2.86 -2.620575158e+00 2.88 -2.551135340e+00 2.90 -2.475339616e+00 2.92 -2.394485900e+00 2.94 -2.310098323e+00 2.96 -2.223756307e+00 2.98 -2.136976862e+00 3.00 -2.051113979e+00 3.02 -1.967307415e+00 3.04 -1.886502944e+00 3.06 -1.809760429e+00 3.08 -1.738255329e+00 3.10 -1.672958694e+00 3.12 -1.614686390e+00 3.14 -1.564061680e+00 3.16 -1.521469719e+00 3.18 -1.486989885e+00 3.20 -1.460164843e+00 3.22 -1.439893782e+00 3.24 -1.424590284e+00 3.26 -1.412314643e+00 3.28 -1.400914220e+00 3.30 -1.388237941e+00 3.32 -1.372397608e+00 3.34 -1.352019982e+00 3.36 -1.326482724e+00 3.38 -1.295946209e+00 3.40 -1.261161597e+00 3.42 -1.223222062e+00 3.44 -1.183347265e+00 3.46 -1.142664606e+00 3.48 -1.102053329e+00 3.50 -1.062072733e+00 3.52 -1.022963293e+00 3.54 -9.846984003e-01 3.56 -9.470669074e-01 3.58 -9.098569588e-01 3.60 -8.729923181e-01 3.62 -8.364128424e-01 3.64 -8.000629991e-01 3.66 -7.639030091e-01 3.68 -7.278991147e-01 3.70 -6.920194037e-01 3.72 -6.562334926e-01 3.74 -6.205126154e-01 3.76 -5.848298052e-01 3.78 -5.491597343e-01 3.80 -5.134789186e-01 3.82 -4.777656310e-01 3.84 -4.420002854e-01 3.86 -4.061723721e-01 3.88 -3.703355587e-01 3.90 -3.345790783e-01 3.92 -2.989969476e-01 3.94 -2.636807409e-01 3.96 -2.298160471e-01 3.98 -2.005308491e-01 4.00 -1.786019014e-01 4.02 -1.661752400e-01 4.04 -1.647714438e-01 4.06 -1.752975952e-01 4.08 -1.980662319e-01 4.10 -2.328216760e-01 4.12 -2.787734506e-01 4.14 -3.346329670e-01 4.16 -3.986609401e-01 4.18 -4.687289930e-01 4.20 -5.423906212e-01 4.22 -6.169722875e-01 4.24 -6.896405077e-01 4.26 -7.574877757e-01 4.28 -8.176299798e-01 4.30 -8.673151606e-01 4.32 -9.040369175e-01 4.34 -9.256545670e-01 4.36 -9.305150850e-01 4.38 -9.175684667e-01 4.40 -8.864789188e-01 4.42 -8.377127328e-01 4.44 -7.725978976e-01 4.46 -6.933355288e-01 4.48 -6.027637753e-01 4.50 -5.037045868e-01 4.52 -3.994448686e-01 4.54 -2.938733374e-01 4.56 -1.908386630e-01 4.58 -9.352300729e-02 4.60 -4.114905345e-03 4.62 7.636945537e-02 4.64 1.480849814e-01 4.66 2.121668005e-01 4.68 2.703886624e-01 4.70 3.247493070e-01 4.72 3.770839028e-01 4.74 4.287786469e-01 4.76 4.806259131e-01 4.78 5.328188413e-01 4.80 5.850382187e-01 4.82 6.365787511e-01 4.84 6.864705572e-01 4.86 7.335941438e-01 4.88 7.767762968e-01 4.90 8.148598160e-01 4.92 8.467551482e-01 4.94 8.714784136e-01 4.96 8.881839554e-01 4.98 8.961920377e-01 5.00 8.950169037e-01 5.02 8.843917151e-01 5.04 8.642900672e-01 5.06 8.349170461e-01 5.08 7.967350646e-01 5.10 7.504926288e-01 5.12 6.972249725e-01 5.14 6.382397554e-01 5.16 5.750855489e-01 5.18 5.095003331e-01 5.20 4.433354896e-01 5.22 3.784853542e-01 5.24 3.168495575e-01 5.26 2.600689317e-01 5.28 2.093674020e-01 5.30 1.654848015e-01 5.32 1.286551372e-01 5.34 9.864160191e-02 5.36 7.482470385e-02 5.38 5.633161073e-02 5.40 4.218170199e-02 5.42 3.142110612e-02 5.44 2.322172526e-02 5.46 1.693126713e-02 5.48 1.207659580e-02 5.50 8.333287822e-03 5.52 5.481089252e-03 5.54 3.361526549e-03 5.56 1.847143102e-03 5.58 8.244269959e-04 5.60 1.875280907e-04 5.62 -1.611195485e-04 5.64 -3.081662931e-04 5.66 -3.267057823e-04 5.68 -2.748308204e-04 5.70 -1.954657626e-04 5.72 -1.174123871e-04 5.74 -5.687380159e-05 5.76 -1.957459259e-05 5.78 -3.244372022e-06 5.80 -1.341860974e-08 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