# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Cr2Ni # 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 6.127003138e+02 0.86 5.680825277e+02 0.88 5.265364922e+02 0.90 4.878588449e+02 0.92 4.518592632e+02 0.94 4.183596827e+02 0.96 3.871935198e+02 0.98 3.582049053e+02 1.00 3.312480176e+02 1.02 3.061864571e+02 1.04 2.828926587e+02 1.06 2.612473382e+02 1.08 2.411389401e+02 1.10 2.224631540e+02 1.12 2.051225099e+02 1.14 1.890259443e+02 1.16 1.740883899e+02 1.18 1.602303908e+02 1.20 1.473777428e+02 1.22 1.354611558e+02 1.24 1.244159654e+02 1.26 1.141818511e+02 1.28 1.047024972e+02 1.30 9.592533028e+01 1.32 8.780128143e+01 1.34 8.028456217e+01 1.36 7.333245438e+01 1.38 6.690511288e+01 1.40 6.096538029e+01 1.42 5.547860381e+01 1.44 5.041242588e+01 1.46 4.573668473e+01 1.48 4.142329621e+01 1.50 3.744611485e+01 1.52 3.378080391e+01 1.54 3.040471405e+01 1.56 2.729676995e+01 1.58 2.443736441e+01 1.60 2.180825942e+01 1.62 1.939249370e+01 1.64 1.717431208e+01 1.66 1.513912838e+01 1.68 1.327338668e+01 1.70 1.156447406e+01 1.72 1.000065862e+01 1.74 8.571031327e+00 1.76 7.265451434e+00 1.78 6.074495422e+00 1.80 4.989409064e+00 1.82 4.002062550e+00 1.84 3.104908446e+00 1.86 2.290942325e+00 1.88 1.553664382e+00 1.90 8.870015696e-01 1.92 2.852808013e-01 1.94 -2.567437065e-01 1.96 -7.439184015e-01 1.98 -1.180719603e+00 2.00 -1.571280654e+00 2.02 -1.919417154e+00 2.04 -2.228650425e+00 2.06 -2.502229299e+00 2.08 -2.743150375e+00 2.10 -2.954176830e+00 2.12 -3.137855889e+00 2.14 -3.296535050e+00 2.16 -3.432377150e+00 2.18 -3.547357952e+00 2.20 -3.643229303e+00 2.22 -3.721595866e+00 2.24 -3.783946422e+00 2.26 -3.831661177e+00 2.28 -3.866020043e+00 2.30 -3.888209434e+00 2.32 -3.899328519e+00 2.34 -3.900395455e+00 2.36 -3.892353082e+00 2.38 -3.876074241e+00 2.40 -3.852366741e+00 2.42 -3.821977988e+00 2.44 -3.785599300e+00 2.46 -3.743869925e+00 2.48 -3.697380784e+00 2.50 -3.646677944e+00 2.52 -3.592263584e+00 2.54 -3.534582745e+00 2.56 -3.474038696e+00 2.58 -3.411005934e+00 2.60 -3.345832179e+00 2.62 -3.278840145e+00 2.64 -3.210329169e+00 2.66 -3.140576733e+00 2.68 -3.069839854e+00 2.70 -2.998356382e+00 2.72 -2.926346194e+00 2.74 -2.854012299e+00 2.76 -2.781541858e+00 2.78 -2.709107136e+00 2.80 -2.636866371e+00 2.82 -2.564964601e+00 2.84 -2.493534413e+00 2.86 -2.422696660e+00 2.88 -2.352561121e+00 2.90 -2.283227126e+00 2.92 -2.214784146e+00 2.94 -2.147312343e+00 2.96 -2.080883107e+00 2.98 -2.015559552e+00 3.00 -1.951396997e+00 3.02 -1.888443429e+00 3.04 -1.826739940e+00 3.06 -1.766321157e+00 3.08 -1.707215647e+00 3.10 -1.649446317e+00 3.12 -1.593030788e+00 3.14 -1.537981769e+00 3.16 -1.484307411e+00 3.18 -1.432011647e+00 3.20 -1.381094522e+00 3.22 -1.331552514e+00 3.24 -1.283378834e+00 3.26 -1.236563718e+00 3.28 -1.191094712e+00 3.30 -1.146956930e+00 3.32 -1.104133312e+00 3.34 -1.062604864e+00 3.36 -1.022350884e+00 3.38 -9.833491789e-01 3.40 -9.455762633e-01 3.42 -9.090075510e-01 3.44 -8.736175310e-01 3.46 -8.393799326e-01 3.48 -8.062678778e-01 3.50 -7.742540235e-01 3.52 -7.433106912e-01 3.54 -7.134099867e-01 3.56 -6.845239098e-01 3.58 -6.566244531e-01 3.60 -6.296836928e-01 3.62 -6.036738694e-01 3.64 -5.785674604e-01 3.66 -5.543372454e-01 3.68 -5.309563631e-01 3.70 -5.083983617e-01 3.72 -4.866372424e-01 3.74 -4.656474973e-01 3.76 -4.454041412e-01 3.78 -4.258827382e-01 3.80 -4.070594237e-01 3.82 -3.888780738e-01 3.84 -3.684738263e-01 3.86 -3.330768571e-01 3.88 -2.708277241e-01 3.90 -2.234764189e-01 3.92 -2.116759133e-01 3.94 -2.003080390e-01 3.96 -1.893586452e-01 3.98 -1.788139471e-01 4.00 -1.686605285e-01 4.02 -1.588853428e-01 4.04 -1.494757134e-01 4.06 -1.404193323e-01 4.08 -1.317042575e-01 4.10 -1.233189102e-01 4.12 -1.152520701e-01 4.14 -1.074928709e-01 4.16 -1.000307939e-01 4.18 -9.285566244e-02 4.20 -8.595763426e-02 4.22 -7.932719452e-02 4.24 -7.295514792e-02 4.26 -6.683261056e-02 4.28 -6.095100161e-02 4.30 -5.530203469e-02 4.32 -4.987770919e-02 4.34 -4.467030144e-02 4.36 -3.967235592e-02 4.38 -3.487667637e-02 4.40 -3.027631708e-02 4.42 -2.580177345e-02 4.44 -2.083276935e-02 4.46 -1.450027741e-02 4.48 -6.732018055e-03 4.50 -9.033844314e-24 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