# 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 = Cr2Cu # 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 -4.198978877e+02 0.92 -3.917090012e+02 0.94 -3.648209763e+02 0.96 -3.387753107e+02 0.98 -3.145429823e+02 1.00 -2.925902509e+02 1.02 -2.725897053e+02 1.04 -2.539631945e+02 1.06 -2.364262575e+02 1.08 -2.201679359e+02 1.10 -2.050135973e+02 1.12 -1.905755670e+02 1.14 -1.770700156e+02 1.16 -1.649596271e+02 1.18 -1.545587291e+02 1.20 -1.459757276e+02 1.22 -1.387999439e+02 1.24 -1.321706743e+02 1.26 -1.254883526e+02 1.28 -1.187569414e+02 1.30 -1.121436184e+02 1.32 -1.056258057e+02 1.34 -9.905824726e+01 1.36 -9.248192584e+01 1.38 -8.613542825e+01 1.40 -8.020003271e+01 1.42 -7.460356459e+01 1.44 -6.915169992e+01 1.46 -6.367472263e+01 1.48 -5.809808077e+01 1.50 -5.243928933e+01 1.52 -4.678615933e+01 1.54 -4.124430007e+01 1.56 -3.583495086e+01 1.58 -3.045413080e+01 1.60 -2.494847275e+01 1.62 -1.929049984e+01 1.64 -1.362855570e+01 1.66 -8.558068264e+00 1.68 -5.009756866e+00 1.70 -2.746954012e+00 1.72 -1.392901395e+00 1.74 -6.523131924e-01 1.76 -2.978747462e-01 1.78 -1.642153366e-01 1.80 -1.416249837e-01 1.82 -1.707035316e-01 1.84 -2.323554245e-01 1.86 -3.145312077e-01 1.88 -4.101690340e-01 1.90 -5.284849835e-01 1.92 -6.749742137e-01 1.94 -8.464199475e-01 1.96 -1.032345085e+00 1.98 -1.224805703e+00 2.00 -1.418610823e+00 2.02 -1.610485511e+00 2.04 -1.798205325e+00 2.06 -1.980225039e+00 2.08 -2.155679680e+00 2.10 -2.323991856e+00 2.12 -2.484659019e+00 2.14 -2.636646649e+00 2.16 -2.778288885e+00 2.18 -2.907461294e+00 2.20 -3.021134795e+00 2.22 -3.117551051e+00 2.24 -3.197257675e+00 2.26 -3.261615984e+00 2.28 -3.311973856e+00 2.30 -3.349565542e+00 2.32 -3.375595112e+00 2.34 -3.391258845e+00 2.36 -3.397751151e+00 2.38 -3.396153611e+00 2.40 -3.387364909e+00 2.42 -3.372225056e+00 2.44 -3.351631089e+00 2.46 -3.326517620e+00 2.48 -3.297860096e+00 2.50 -3.266599194e+00 2.52 -3.233128809e+00 2.54 -3.197501354e+00 2.56 -3.159779656e+00 2.58 -3.120119579e+00 2.60 -3.078808444e+00 2.62 -3.036029956e+00 2.64 -2.992147447e+00 2.66 -2.947707121e+00 2.68 -2.903274525e+00 2.70 -2.859387136e+00 2.72 -2.816475877e+00 2.74 -2.774690322e+00 2.76 -2.733711572e+00 2.78 -2.692695779e+00 2.80 -2.650270687e+00 2.82 -2.604730982e+00 2.84 -2.554344386e+00 2.86 -2.497678471e+00 2.88 -2.433898259e+00 2.90 -2.362931976e+00 2.92 -2.285535725e+00 2.94 -2.203171063e+00 2.96 -2.117509543e+00 2.98 -2.030170774e+00 3.00 -1.942630612e+00 3.02 -1.856029919e+00 3.04 -1.771207620e+00 3.06 -1.688977169e+00 3.08 -1.610184716e+00 3.10 -1.535529399e+00 3.12 -1.465639206e+00 3.14 -1.401057125e+00 3.16 -1.342200259e+00 3.18 -1.289303352e+00 3.20 -1.242257113e+00 3.22 -1.200591266e+00 3.24 -1.163567688e+00 3.26 -1.130218283e+00 3.28 -1.099407503e+00 3.30 -1.069939238e+00 3.32 -1.040698770e+00 3.34 -1.010801207e+00 3.36 -9.797249903e-01 3.38 -9.473533016e-01 3.40 -9.139262411e-01 3.42 -8.799577989e-01 3.44 -8.460640145e-01 3.46 -8.128271983e-01 3.48 -7.807049033e-01 3.50 -7.499856914e-01 3.52 -7.207862548e-01 3.54 -6.930779421e-01 3.56 -6.667307909e-01 3.58 -6.415925986e-01 3.60 -6.175474798e-01 3.62 -5.944819707e-01 3.64 -5.722879665e-01 3.66 -5.508925964e-01 3.68 -5.302333479e-01 3.70 -5.102463405e-01 3.72 -4.908663260e-01 3.74 -4.720268122e-01 3.76 -4.536603317e-01 3.78 -4.356983442e-01 3.80 -4.180714939e-01 3.82 -4.007096260e-01 3.84 -3.835419924e-01 3.86 -3.665036358e-01 3.88 -3.495844222e-01 3.90 -3.328021882e-01 3.92 -3.161750901e-01 3.94 -2.997181779e-01 3.96 -2.834415146e-01 3.98 -2.673545421e-01 4.00 -2.514667924e-01 4.02 -2.357875961e-01 4.04 -2.203264698e-01 4.06 -2.050926774e-01 4.08 -1.900955372e-01 4.10 -1.753441972e-01 4.12 -1.608476590e-01 4.14 -1.466045838e-01 4.16 -1.325973725e-01 4.18 -1.188078448e-01 4.20 -1.052782632e-01 4.22 -9.211499454e-02 4.24 -7.941148130e-02 4.26 -6.724012399e-02 4.28 -5.565384583e-02 4.30 -4.468707398e-02 4.32 -3.435741151e-02 4.34 -2.466148743e-02 4.36 -1.550271271e-02 4.38 -6.742745547e-03 4.40 1.752437561e-03 4.42 1.010925739e-02 4.44 1.844400346e-02 4.46 2.686080873e-02 4.48 3.545067865e-02 4.50 4.429131540e-02 4.52 5.344693858e-02 4.54 6.296242738e-02 4.56 7.287067063e-02 4.58 8.319805989e-02 4.60 9.396802902e-02 4.62 1.052046114e-01 4.64 1.169346741e-01 4.66 1.291873260e-01 4.68 1.419900086e-01 4.70 1.553612549e-01 4.72 1.693008105e-01 4.74 1.837776895e-01 4.76 1.987195380e-01 4.78 2.140111336e-01 4.80 2.294846178e-01 4.82 2.449032813e-01 4.84 2.599802042e-01 4.86 2.743923696e-01 4.88 2.877947246e-01 4.90 2.998363394e-01 4.92 3.101751268e-01 4.94 3.184928649e-01 4.96 3.245069303e-01 4.98 3.279804760e-01 5.00 3.287304792e-01 5.02 3.266338043e-01 5.04 3.216335279e-01 5.06 3.137501182e-01 5.08 3.030825088e-01 5.10 2.898063656e-01 5.12 2.741750296e-01 5.14 2.565169601e-01 5.16 2.372290478e-01 5.18 2.167650754e-01 5.20 1.956179813e-01 5.22 1.743044745e-01 5.24 1.533600217e-01 5.26 1.332694171e-01 5.28 1.144256669e-01 5.30 9.711283066e-02 5.32 8.149878264e-02 5.34 6.764095035e-02 5.36 5.550378166e-02 5.38 4.498545089e-02 5.40 3.594771898e-02 5.42 2.824299203e-02 5.44 2.173339748e-02 5.46 1.629901999e-02 5.48 1.183693072e-02 5.50 8.254015309e-03 5.52 5.458923111e-03 5.54 3.356510753e-03 5.56 1.846252559e-03 5.58 8.242625072e-04 5.60 1.874427590e-04 5.62 -1.611976212e-04 5.64 -3.082354104e-04 5.66 -3.267599091e-04 5.68 -2.748659751e-04 5.70 -1.954835643e-04 5.72 -1.174189464e-04 5.74 -5.687536662e-05 5.76 -1.957477953e-05 5.78 -3.244377160e-06 5.80 -1.341860981e-08 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