# 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 = Cu2Fe # 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 -3.309102854e+02 0.92 -3.146884713e+02 0.94 -2.975355841e+02 0.96 -2.796486279e+02 0.98 -2.632967227e+02 1.00 -2.498878267e+02 1.02 -2.385409290e+02 1.04 -2.274647989e+02 1.06 -2.162499275e+02 1.08 -2.056047809e+02 1.10 -1.954217545e+02 1.12 -1.850337236e+02 1.14 -1.740794034e+02 1.16 -1.624800952e+02 1.18 -1.510008950e+02 1.20 -1.408760290e+02 1.22 -1.325448482e+02 1.24 -1.255635909e+02 1.26 -1.194206097e+02 1.28 -1.138760883e+02 1.30 -1.087390132e+02 1.32 -1.037588329e+02 1.34 -9.881738507e+01 1.36 -9.413624874e+01 1.38 -9.000654853e+01 1.40 -8.638966083e+01 1.42 -8.288755114e+01 1.44 -7.914026330e+01 1.46 -7.504872371e+01 1.48 -7.072407020e+01 1.50 -6.631159470e+01 1.52 -6.190166980e+01 1.54 -5.747151743e+01 1.56 -5.283287649e+01 1.58 -4.769832580e+01 1.60 -4.191174244e+01 1.62 -3.561716312e+01 1.64 -2.915016289e+01 1.66 -2.300794187e+01 1.68 -1.769415861e+01 1.70 -1.289430139e+01 1.72 -8.428505409e+00 1.74 -4.314848127e+00 1.76 -1.415406442e+00 1.78 2.908077094e-01 1.80 1.173285401e+00 1.82 1.536035012e+00 1.84 1.596049933e+00 1.86 1.486818427e+00 1.88 1.283561393e+00 1.90 1.019381996e+00 1.92 7.288580345e-01 1.94 4.434691023e-01 1.96 1.705195743e-01 1.98 -9.631795547e-02 2.00 -3.627294449e-01 2.02 -6.293923982e-01 2.04 -8.936037847e-01 2.06 -1.152310901e+00 2.08 -1.402790672e+00 2.10 -1.642695043e+00 2.12 -1.869532463e+00 2.14 -2.080837847e+00 2.16 -2.273883114e+00 2.18 -2.445346909e+00 2.20 -2.592494678e+00 2.22 -2.714540415e+00 2.24 -2.813896050e+00 2.26 -2.894104593e+00 2.28 -2.958554045e+00 2.30 -3.009960188e+00 2.32 -3.050190500e+00 2.34 -3.081071893e+00 2.36 -3.104389982e+00 2.38 -3.121557190e+00 2.40 -3.133628855e+00 2.42 -3.141530116e+00 2.44 -3.146137551e+00 2.46 -3.148232566e+00 2.48 -3.148446686e+00 2.50 -3.147284890e+00 2.52 -3.144880391e+00 2.54 -3.140999040e+00 2.56 -3.135460797e+00 2.58 -3.127852728e+00 2.60 -3.117872661e+00 2.62 -3.105645684e+00 2.64 -3.091515179e+00 2.66 -3.075752194e+00 2.68 -3.058281173e+00 2.70 -3.038766008e+00 2.72 -3.016213422e+00 2.74 -2.989275053e+00 2.76 -2.957089089e+00 2.78 -2.918852234e+00 2.80 -2.873641801e+00 2.82 -2.821057866e+00 2.84 -2.761592114e+00 2.86 -2.697156714e+00 2.88 -2.630776179e+00 2.90 -2.565335716e+00 2.92 -2.502920835e+00 2.94 -2.444042558e+00 2.96 -2.386466926e+00 2.98 -2.326796991e+00 3.00 -2.261491683e+00 3.02 -2.187165846e+00 3.04 -2.100401935e+00 3.06 -1.997722589e+00 3.08 -1.875820326e+00 3.10 -1.731555695e+00 3.12 -1.562195345e+00 3.14 -1.365660680e+00 3.16 -1.145452901e+00 3.18 -9.133664426e-01 3.20 -6.802518713e-01 3.22 -4.551623986e-01 3.24 -2.458046106e-01 3.26 -5.817662844e-02 3.28 1.039066987e-01 3.30 2.392406069e-01 3.32 3.493326391e-01 3.34 4.379533879e-01 3.36 5.100893629e-01 3.38 5.707517710e-01 3.40 6.241237373e-01 3.42 6.732014729e-01 3.44 7.197317506e-01 3.46 7.645452007e-01 3.48 8.079804862e-01 3.50 8.502217407e-01 3.52 8.914980258e-01 3.54 9.321577879e-01 3.56 9.726500590e-01 3.58 1.013323100e+00 3.60 1.054258271e+00 3.62 1.095456308e+00 3.64 1.136869024e+00 3.66 1.178396574e+00 3.68 1.219914302e+00 3.70 1.261287137e+00 3.72 1.302374812e+00 3.74 1.343033973e+00 3.76 1.383117216e+00 3.78 1.422469254e+00 3.80 1.460919520e+00 3.82 1.498272226e+00 3.84 1.534292350e+00 3.86 1.568698141e+00 3.88 1.601222697e+00 3.90 1.631595063e+00 3.92 1.659213869e+00 3.94 1.681822525e+00 3.96 1.697165832e+00 3.98 1.703669363e+00 4.00 1.700355514e+00 4.02 1.686764273e+00 4.04 1.662877224e+00 4.06 1.629043837e+00 4.08 1.585911556e+00 4.10 1.534358065e+00 4.12 1.475426757e+00 4.14 1.410269373e+00 4.16 1.340089390e+00 4.18 1.266080544e+00 4.20 1.189372494e+00 4.22 1.110982924e+00 4.24 1.031770009e+00 4.26 9.523875042e-01 4.28 8.732476027e-01 4.30 7.944876253e-01 4.32 7.159440705e-01 4.34 6.371376599e-01 4.36 5.572682585e-01 4.38 4.752301854e-01 4.40 3.896447777e-01 4.42 2.989237955e-01 4.44 2.013607437e-01 4.46 9.524511622e-02 4.48 -7.780710438e-03 4.50 -4.562974771e-02 4.52 4.856245523e-02 4.54 3.320483735e-01 4.56 8.522912149e-01 4.58 1.647045719e+00 4.60 2.744141522e+00 4.62 4.161197601e+00 4.64 5.905117260e+00 4.66 7.970877493e+00 4.68 1.034280921e+01 4.70 1.299554906e+01 4.72 1.589456440e+01 4.74 1.899681645e+01 4.76 2.225152650e+01 4.78 2.560108580e+01 4.80 2.898218701e+01 4.82 3.232695778e+01 4.84 3.556438559e+01 4.86 3.862170435e+01 4.88 4.142607690e+01 4.90 4.390628280e+01 4.92 4.599458783e+01 4.94 4.762868245e+01 4.96 4.875379624e+01 4.98 4.932476706e+01 5.00 4.930824315e+01 5.02 4.868473318e+01 5.04 4.745067371e+01 5.06 4.562006028e+01 5.08 4.322583101e+01 5.10 4.032069828e+01 5.12 3.697709314e+01 5.14 3.328606030e+01 5.16 2.935492062e+01 5.18 2.530352079e+01 5.20 2.125876254e+01 5.22 1.734941063e+01 5.24 1.370289846e+01 5.26 1.042706890e+01 5.28 7.599230772e+00 5.30 5.261457865e+00 5.32 3.419221637e+00 5.34 2.044123304e+00 5.36 1.080518376e+00 5.38 4.551550605e-01 5.40 8.806758657e-02 5.42 -9.726989457e-02 5.44 -1.663464105e-01 5.46 -1.695831758e-01 5.48 -1.418332775e-01 5.50 -1.045025874e-01 5.52 -6.896683917e-02 5.54 -4.006819613e-02 5.56 -1.893709836e-02 5.58 -4.915256285e-03 5.60 3.338030619e-03 5.62 7.293932849e-03 5.64 8.311335964e-03 5.66 7.539305012e-03 5.68 5.885274430e-03 5.70 4.010411663e-03 5.72 2.345444611e-03 5.74 1.116427538e-03 5.76 3.802930786e-04 5.78 6.268474462e-05 5.80 2.321621394e-07 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