# 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 = Fe2Ni # 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 3.976401652e+02 0.80 3.717078379e+02 0.82 3.473843152e+02 0.84 3.245699511e+02 0.86 3.031714878e+02 0.88 2.831016362e+02 0.90 2.642786817e+02 0.92 2.466261119e+02 0.94 2.300722678e+02 0.96 2.145500178e+02 0.98 1.999964522e+02 1.00 1.863525993e+02 1.02 1.735631608e+02 1.04 1.615762660e+02 1.06 1.503432433e+02 1.08 1.398184082e+02 1.10 1.299588670e+02 1.12 1.207243345e+02 1.14 1.120769645e+02 1.16 1.039811939e+02 1.18 9.640359631e+01 1.20 8.931274778e+01 1.22 8.267910090e+01 1.24 7.647486847e+01 1.26 7.067391494e+01 1.28 6.525165550e+01 1.30 6.018496193e+01 1.32 5.545207484e+01 1.34 5.103252173e+01 1.36 4.690704038e+01 1.38 4.305750718e+01 1.40 3.946687012e+01 1.42 3.611908588e+01 1.44 3.299906091e+01 1.46 3.009259608e+01 1.48 2.738633480e+01 1.50 2.486771409e+01 1.52 2.252491876e+01 1.54 2.034683815e+01 1.56 1.832302546e+01 1.58 1.644365949e+01 1.60 1.469950852e+01 1.62 1.308189630e+01 1.64 1.158267000e+01 1.66 1.019416997e+01 1.68 8.909201218e+00 1.70 7.721006492e+00 1.72 6.623240917e+00 1.74 5.609948020e+00 1.76 4.675537142e+00 1.78 3.814762083e+00 1.80 3.022700987e+00 1.82 2.294737325e+00 1.84 1.626541970e+00 1.86 1.014056262e+00 1.88 4.534760495e-01 1.90 -5.876339156e-02 1.92 -5.260015732e-01 1.94 -9.513662096e-01 1.96 -1.337792507e+00 1.98 -1.688488982e+00 2.00 -2.006528294e+00 2.02 -2.291801813e+00 2.04 -2.548082057e+00 2.06 -2.777467733e+00 2.08 -2.981920563e+00 2.10 -3.163273658e+00 2.12 -3.323239413e+00 2.14 -3.463416941e+00 2.16 -3.585299077e+00 2.18 -3.690278975e+00 2.20 -3.779656314e+00 2.22 -3.854643144e+00 2.24 -3.916369391e+00 2.26 -3.965888029e+00 2.28 -4.004179952e+00 2.30 -4.032158556e+00 2.32 -4.050674046e+00 2.34 -4.060517485e+00 2.36 -4.062424605e+00 2.38 -4.057079381e+00 2.40 -4.045069029e+00 2.42 -4.024690172e+00 2.44 -3.990615739e+00 2.46 -3.958409687e+00 2.48 -3.925836050e+00 2.50 -3.889199937e+00 2.52 -3.848906219e+00 2.54 -3.805329871e+00 2.56 -3.758817995e+00 2.58 -3.709691719e+00 2.60 -3.658247977e+00 2.62 -3.604761181e+00 2.64 -3.549484781e+00 2.66 -3.492652735e+00 2.68 -3.434480879e+00 2.70 -3.375168215e+00 2.72 -3.314898114e+00 2.74 -3.253839442e+00 2.76 -3.192147615e+00 2.78 -3.129965583e+00 2.80 -3.067424751e+00 2.82 -3.004645840e+00 2.84 -2.941739689e+00 2.86 -2.878808003e+00 2.88 -2.815944053e+00 2.90 -2.753233325e+00 2.92 -2.690754128e+00 2.94 -2.628578149e+00 2.96 -2.566770985e+00 2.98 -2.505392619e+00 3.00 -2.444497871e+00 3.02 -2.384136815e+00 3.04 -2.324355153e+00 3.06 -2.265194575e+00 3.08 -2.206693076e+00 3.10 -2.148885254e+00 3.12 -2.091802576e+00 3.14 -2.035473630e+00 3.16 -1.979924337e+00 3.18 -1.925178161e+00 3.20 -1.871256285e+00 3.22 -1.818177771e+00 3.24 -1.765959704e+00 3.26 -1.714617319e+00 3.28 -1.664164114e+00 3.30 -1.614611943e+00 3.32 -1.565971101e+00 3.34 -1.518250398e+00 3.36 -1.471457220e+00 3.38 -1.425596983e+00 3.40 -1.376867921e+00 3.42 -1.290640227e+00 3.44 -1.107327745e+00 3.46 -8.891854940e-01 3.48 -8.504024196e-01 3.50 -8.228440062e-01 3.52 -7.959390359e-01 3.54 -7.696770805e-01 3.56 -7.440472661e-01 3.58 -7.190383313e-01 3.60 -6.946386825e-01 3.62 -6.708364459e-01 3.64 -6.476195167e-01 3.66 -6.249756049e-01 3.68 -6.028922793e-01 3.70 -5.813570079e-01 3.72 -5.603571962e-01 3.74 -5.398802230e-01 3.76 -5.199134740e-01 3.78 -5.004443725e-01 3.80 -4.814604086e-01 3.82 -4.629491655e-01 3.84 -4.448983446e-01 3.86 -4.272957879e-01 3.88 -4.101294984e-01 3.90 -3.933876593e-01 3.92 -3.761234930e-01 3.94 -3.469083158e-01 3.96 -2.784498794e-01 3.98 -1.432448549e-01 4.00 -7.882713537e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 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