# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 4.194333386e+02 0.92 3.819929646e+02 0.94 3.481480671e+02 0.96 3.174926001e+02 0.98 2.896941894e+02 1.00 2.644548202e+02 1.02 2.415188673e+02 1.04 2.206886896e+02 1.06 2.017611520e+02 1.08 1.844934645e+02 1.10 1.686824896e+02 1.12 1.542171644e+02 1.14 1.410311464e+02 1.16 1.290256649e+02 1.18 1.180573933e+02 1.20 1.079972417e+02 1.22 9.876220956e+01 1.24 9.029483544e+01 1.26 8.254259056e+01 1.28 7.545064053e+01 1.30 6.895811475e+01 1.32 6.300207915e+01 1.34 5.752726344e+01 1.36 5.248945734e+01 1.38 4.785130679e+01 1.40 4.357846183e+01 1.42 3.964043916e+01 1.44 3.601356084e+01 1.46 3.268039052e+01 1.48 2.962356572e+01 1.50 2.681996848e+01 1.52 2.424231549e+01 1.54 2.186586965e+01 1.56 1.967237995e+01 1.58 1.764876030e+01 1.60 1.578413258e+01 1.62 1.406824371e+01 1.64 1.249111867e+01 1.66 1.104282900e+01 1.68 9.713009142e+00 1.70 8.490607907e+00 1.72 7.364672063e+00 1.74 6.326314043e+00 1.76 5.370625598e+00 1.78 4.496438454e+00 1.80 3.703175284e+00 1.82 2.986922842e+00 1.84 2.339088964e+00 1.86 1.748696199e+00 1.88 1.206011347e+00 1.90 7.045908728e-01 1.92 2.409764423e-01 1.94 -1.866684616e-01 1.96 -5.796457782e-01 1.98 -9.391773559e-01 2.00 -1.266520780e+00 2.02 -1.563022939e+00 2.04 -1.830176600e+00 2.06 -2.069647719e+00 2.08 -2.283389489e+00 2.10 -2.473759453e+00 2.12 -2.643027705e+00 2.14 -2.793252065e+00 2.16 -2.926211564e+00 2.18 -3.042975656e+00 2.20 -3.144237462e+00 2.22 -3.230732623e+00 2.24 -3.303267865e+00 2.26 -3.362730550e+00 2.28 -3.410094684e+00 2.30 -3.446414522e+00 2.32 -3.472819103e+00 2.34 -3.490512767e+00 2.36 -3.500778196e+00 2.38 -3.504964347e+00 2.40 -3.504428580e+00 2.42 -3.500410339e+00 2.44 -3.493840032e+00 2.46 -3.485138970e+00 2.48 -3.474107756e+00 2.50 -3.459999339e+00 2.52 -3.441802535e+00 2.54 -3.418652668e+00 2.56 -3.390199892e+00 2.58 -3.356769654e+00 2.60 -3.319251735e+00 2.62 -3.278792549e+00 2.64 -3.236452284e+00 2.66 -3.192976358e+00 2.68 -3.148742965e+00 2.70 -3.103852192e+00 2.72 -3.058265742e+00 2.74 -3.011925090e+00 2.76 -2.964818594e+00 2.78 -2.916994141e+00 2.80 -2.868540532e+00 2.82 -2.819561944e+00 2.84 -2.770140637e+00 2.86 -2.720200059e+00 2.88 -2.669640670e+00 2.90 -2.618440027e+00 2.92 -2.566656488e+00 2.94 -2.514429072e+00 2.96 -2.461963581e+00 2.98 -2.409514010e+00 3.00 -2.357353140e+00 3.02 -2.305740509e+00 3.04 -2.254892999e+00 3.06 -2.204963528e+00 3.08 -2.156031322e+00 3.10 -2.108104595e+00 3.12 -2.061133564e+00 3.14 -2.015029750e+00 3.16 -1.969686993e+00 3.18 -1.925000079e+00 3.20 -1.880878365e+00 3.22 -1.837253519e+00 3.24 -1.794081842e+00 3.26 -1.751342563e+00 3.28 -1.709033746e+00 3.30 -1.667167318e+00 3.32 -1.625764273e+00 3.34 -1.584850410e+00 3.36 -1.544454443e+00 3.38 -1.504603925e+00 3.40 -1.465325544e+00 3.42 -1.426643857e+00 3.44 -1.388580761e+00 3.46 -1.351156150e+00 3.48 -1.314386513e+00 3.50 -1.278286177e+00 3.52 -1.242867009e+00 3.54 -1.208138557e+00 3.56 -1.174108162e+00 3.58 -1.140781095e+00 3.60 -1.108160659e+00 3.62 -1.076248280e+00 3.64 -1.045043590e+00 3.66 -1.014544481e+00 3.68 -9.847471503e-01 3.70 -9.556460829e-01 3.72 -9.272340265e-01 3.74 -8.995019082e-01 3.76 -8.724387047e-01 3.78 -8.460312476e-01 3.80 -8.202640140e-01 3.82 -7.951188340e-01 3.84 -7.705746095e-01 3.86 -7.466070500e-01 3.88 -7.231884511e-01 3.90 -7.002876297e-01 3.92 -6.778700336e-01 3.94 -6.558981257e-01 3.96 -6.343321051e-01 3.98 -6.131309968e-01 4.00 -5.922541182e-01 4.02 -5.716628829e-01 4.04 -5.513228251e-01 4.06 -5.312057325e-01 4.08 -5.112916433e-01 4.10 -4.915705165e-01 4.12 -4.720433514e-01 4.14 -4.527225749e-01 4.16 -4.336315764e-01 4.18 -4.148033822e-01 4.20 -3.962785350e-01 4.22 -3.781023659e-01 4.24 -3.603219248e-01 4.26 -3.429828594e-01 4.28 -3.261265657e-01 4.30 -3.097878699e-01 4.32 -2.939934316e-01 4.34 -2.787609631e-01 4.36 -2.640992462e-01 4.38 -2.500088286e-01 4.40 -2.364832318e-01 4.42 -2.235104293e-01 4.44 -2.110743944e-01 4.46 -1.991565123e-01 4.48 -1.877367317e-01 4.50 -1.767943894e-01 4.52 -1.663086975e-01 4.54 -1.562589512e-01 4.56 -1.466245507e-01 4.58 -1.373845947e-01 4.60 -1.285182947e-01 4.62 -1.200056077e-01 4.64 -1.118267815e-01 4.66 -1.039628303e-01 4.68 -9.639619048e-02 4.70 -8.911148701e-02 4.72 -8.209633059e-02 4.74 -7.534204144e-02 4.76 -6.884420144e-02 4.78 -6.260294113e-02 4.80 -5.662289637e-02 4.82 -5.091280315e-02 4.84 -4.548474696e-02 4.86 -4.035293481e-02 4.88 -3.553286960e-02 4.90 -3.103909786e-02 4.92 -2.688442335e-02 4.94 -2.307788401e-02 4.96 -1.962077684e-02 4.98 -1.651542147e-02 5.00 -1.375899612e-02 5.02 -1.134196902e-02 5.04 -9.248789863e-03 5.06 -7.458890614e-03 5.08 -5.947875191e-03 5.10 -4.688782731e-03 5.12 -3.653325418e-03 5.14 -2.813022069e-03 5.16 -2.140171553e-03 5.18 -1.608632905e-03 5.20 -1.194398113e-03 5.22 -8.759618557e-04 5.24 -6.345052604e-04 5.26 -4.539205673e-04 5.28 -3.207090943e-04 5.30 -2.237866904e-04 5.32 -1.542295245e-04 5.34 -1.049893879e-04 5.36 -7.060246808e-05 5.38 -4.690974414e-05 5.40 -3.080137827e-05 5.42 -1.999230728e-05 5.44 -1.277234082e-05 5.46 -8.110312121e-06 5.48 -5.097660409e-06 5.50 -3.173405139e-06 5.52 -1.958040827e-06 5.54 -1.198479717e-06 5.56 -7.284078383e-07 5.58 -2.808317299e-07 5.60 -1.713178284e-07 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