# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = CoCr2 # 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 -4.321150119e+02 0.92 -4.022091680e+02 0.94 -3.745096823e+02 0.96 -3.486075197e+02 0.98 -3.247150497e+02 1.00 -3.028421355e+02 1.02 -2.826375824e+02 1.04 -2.637089839e+02 1.06 -2.459442961e+02 1.08 -2.294706804e+02 1.10 -2.141494149e+02 1.12 -1.996969765e+02 1.14 -1.861097610e+02 1.16 -1.735020214e+02 1.18 -1.620203951e+02 1.20 -1.517845285e+02 1.22 -1.426862456e+02 1.24 -1.344081776e+02 1.26 -1.266781977e+02 1.28 -1.194275508e+02 1.30 -1.126152062e+02 1.32 -1.061523210e+02 1.34 -9.991040784e+01 1.36 -9.384734406e+01 1.38 -8.801397042e+01 1.40 -8.244409787e+01 1.42 -7.705908905e+01 1.44 -7.174075344e+01 1.46 -6.639180049e+01 1.48 -6.096027408e+01 1.50 -5.544893397e+01 1.52 -4.990038745e+01 1.54 -4.437533151e+01 1.56 -3.889770594e+01 1.58 -3.344522919e+01 1.60 -2.798592562e+01 1.62 -2.254104628e+01 1.64 -1.720083533e+01 1.66 -1.207579489e+01 1.68 -7.853987955e+00 1.70 -4.913143574e+00 1.72 -2.926002300e+00 1.74 -1.634091288e+00 1.76 -8.330637713e-01 1.78 -3.623930996e-01 1.80 -1.037209561e-01 1.82 2.420836212e-02 1.84 7.331683833e-02 1.86 5.334139123e-02 1.88 -2.867452534e-02 1.90 -1.520674737e-01 1.92 -3.123519933e-01 1.94 -5.069153237e-01 1.96 -7.256240881e-01 1.98 -9.562193390e-01 2.00 -1.190308856e+00 2.02 -1.421828688e+00 2.04 -1.646866716e+00 2.06 -1.863281772e+00 2.08 -2.070001231e+00 2.10 -2.266378106e+00 2.12 -2.452263256e+00 2.14 -2.627364317e+00 2.16 -2.790791071e+00 2.18 -2.940832549e+00 2.20 -3.074368633e+00 2.22 -3.189099093e+00 2.24 -3.285313408e+00 2.26 -3.364114914e+00 2.28 -3.426924657e+00 2.30 -3.475484839e+00 2.32 -3.511814358e+00 2.34 -3.537682008e+00 2.36 -3.554564513e+00 2.38 -3.563657982e+00 2.40 -3.565720180e+00 2.42 -3.561347377e+00 2.44 -3.551197318e+00 2.46 -3.535992174e+00 2.48 -3.516563794e+00 2.50 -3.493767413e+00 2.52 -3.467828615e+00 2.54 -3.438507171e+00 2.56 -3.405498523e+00 2.58 -3.368584664e+00 2.60 -3.327888880e+00 2.62 -3.283644924e+00 2.64 -3.235893415e+00 2.66 -3.184590626e+00 2.68 -3.129729434e+00 2.70 -3.071385965e+00 2.72 -3.009750462e+00 2.74 -2.945102729e+00 2.76 -2.877771932e+00 2.78 -2.808108372e+00 2.80 -2.736498795e+00 2.82 -2.663237600e+00 2.84 -2.588495715e+00 2.86 -2.512304603e+00 2.88 -2.434591470e+00 2.90 -2.355517609e+00 2.92 -2.275601507e+00 2.94 -2.195345265e+00 2.96 -2.115209392e+00 2.98 -2.035679064e+00 3.00 -1.957229770e+00 3.02 -1.880304400e+00 3.04 -1.805305770e+00 3.06 -1.732563445e+00 3.08 -1.662277353e+00 3.10 -1.594414689e+00 3.12 -1.528879680e+00 3.14 -1.465631140e+00 3.16 -1.404674154e+00 3.18 -1.346040189e+00 3.20 -1.289712018e+00 3.22 -1.235637157e+00 3.24 -1.183750811e+00 3.26 -1.133953932e+00 3.28 -1.086106519e+00 3.30 -1.040027025e+00 3.32 -9.955009192e-01 3.34 -9.522979269e-01 3.36 -9.102128961e-01 3.38 -8.690836285e-01 3.40 -8.288203317e-01 3.42 -7.894783928e-01 3.44 -7.511579384e-01 3.46 -7.139688283e-01 3.48 -6.780152408e-01 3.50 -6.433840028e-01 3.52 -6.101376217e-01 3.54 -5.783132682e-01 3.56 -5.479254620e-01 3.58 -5.189562565e-01 3.60 -4.913524764e-01 3.62 -4.650545334e-01 3.64 -4.399997756e-01 3.66 -4.161359215e-01 3.68 -3.934145075e-01 3.70 -3.717841554e-01 3.72 -3.511907192e-01 3.74 -3.315773652e-01 3.76 -3.128848877e-01 3.78 -2.950515640e-01 3.80 -2.780134898e-01 3.82 -2.617044797e-01 3.84 -2.460562281e-01 3.86 -2.310024564e-01 3.88 -2.165121461e-01 3.90 -2.025728574e-01 3.92 -1.891727377e-01 3.94 -1.762975002e-01 3.96 -1.639287330e-01 3.98 -1.520477469e-01 4.00 -1.406363162e-01 4.02 -1.296763792e-01 4.04 -1.191503567e-01 4.06 -1.090407662e-01 4.08 -9.933049601e-02 4.10 -9.000252198e-02 4.12 -8.104000065e-02 4.14 -7.241606526e-02 4.16 -6.408780436e-02 4.18 -5.601363946e-02 4.20 -4.830146103e-02 4.22 -4.119892084e-02 4.24 -3.491365515e-02 4.26 -2.960087672e-02 4.28 -2.536664794e-02 4.30 -2.227097865e-02 4.32 -2.033165025e-02 4.34 -1.952767957e-02 4.36 -1.980335832e-02 4.38 -2.107231643e-02 4.40 -2.322156354e-02 4.42 -2.611573498e-02 4.44 -2.960143698e-02 4.46 -3.351172222e-02 4.48 -3.767025955e-02 4.50 -4.189586915e-02 4.52 -4.600705690e-02 4.54 -4.983603900e-02 4.56 -5.325474689e-02 4.58 -5.616017906e-02 4.60 -5.846926334e-02 4.62 -6.011913959e-02 4.64 -6.106625394e-02 4.66 -6.128598357e-02 4.68 -6.077127549e-02 4.70 -5.953154244e-02 4.72 -5.759082380e-02 4.74 -5.498653552e-02 4.76 -5.176661432e-02 4.78 -4.797960405e-02 4.80 -4.367838969e-02 4.82 -3.893658053e-02 4.84 -3.383473113e-02 4.86 -2.845629001e-02 4.88 -2.288624123e-02 4.90 -1.720999698e-02 4.92 -1.151211630e-02 4.94 -5.875839355e-03 4.96 -3.758595309e-04 4.98 4.918855544e-03 5.00 9.941035892e-03 5.02 1.462564288e-02 5.04 1.891185135e-02 5.06 2.275029456e-02 5.08 2.610140257e-02 5.10 2.893218720e-02 5.12 3.121737825e-02 5.14 3.294054375e-02 5.16 3.409514753e-02 5.18 3.468557907e-02 5.20 3.472792741e-02 5.22 3.425123989e-02 5.24 3.329994436e-02 5.26 3.192744830e-02 5.28 3.019364346e-02 5.30 2.816400266e-02 5.32 2.590819050e-02 5.34 2.349810116e-02 5.36 2.100549658e-02 5.38 1.849937209e-02 5.40 1.604331999e-02 5.42 1.369306640e-02 5.44 1.149473513e-02 5.46 9.483698104e-03 5.48 7.684523133e-03 5.50 6.111644991e-03 5.52 4.770695607e-03 5.54 3.656139985e-03 5.56 2.747559138e-03 5.58 2.020696886e-03 5.60 1.450304476e-03 5.62 1.011828865e-03 5.64 6.823009268e-04 5.66 4.409875715e-04 5.68 2.697832057e-04 5.70 1.531514640e-04 5.72 7.801745189e-05 5.74 3.350852975e-05 5.76 1.063554040e-05 5.78 1.682013819e-06 5.80 -3.659126420e-10 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