# 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--ipr1 # 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 nan 0.92 -3.917000941e+02 0.94 -3.647825994e+02 0.96 -3.387517499e+02 0.98 -3.145411903e+02 1.00 -2.924869499e+02 1.02 -2.725869768e+02 1.04 -2.538599940e+02 1.06 -2.363770282e+02 1.08 -2.201269224e+02 1.10 -2.049887455e+02 1.12 -1.905657421e+02 1.14 -1.769226079e+02 1.16 -1.649154269e+02 1.18 -1.545471916e+02 1.20 -1.458996710e+02 1.22 -1.387469392e+02 1.24 -1.321714014e+02 1.26 -1.254797117e+02 1.28 -1.187547734e+02 1.30 -1.121436179e+02 1.32 -1.056232805e+02 1.34 -9.900454295e+01 1.36 -9.247680370e+01 1.38 -8.608104882e+01 1.40 -8.020004765e+01 1.42 -7.460300415e+01 1.44 -6.912657975e+01 1.46 -6.367461455e+01 1.48 -5.809450646e+01 1.50 -5.243069197e+01 1.52 -4.678616490e+01 1.54 -4.124497439e+01 1.56 -3.583257091e+01 1.58 -3.041632542e+01 1.60 -2.494807996e+01 1.62 -1.928100121e+01 1.64 -1.358556983e+01 1.66 -8.558068369e+00 1.68 -5.009761076e+00 1.70 -2.747536006e+00 1.72 -1.394850050e+00 1.74 -6.448715972e-01 1.76 -2.978748740e-01 1.78 -1.642153526e-01 1.80 -1.416567564e-01 1.82 -1.709799802e-01 1.84 -2.323554252e-01 1.86 -3.145311892e-01 1.88 -4.101690732e-01 1.90 -5.284849124e-01 1.92 -6.749741947e-01 1.94 -8.464182595e-01 1.96 -1.032229823e+00 1.98 -1.224378872e+00 2.00 -1.418311726e+00 2.02 -1.610485520e+00 2.04 -1.798205332e+00 2.06 -1.980228060e+00 2.08 -2.155804520e+00 2.10 -2.324609476e+00 2.12 -2.486391212e+00 2.14 -2.636646646e+00 2.16 -2.778288884e+00 2.18 -2.907461293e+00 2.20 -3.021134787e+00 2.22 -3.117551051e+00 2.24 -3.197257678e+00 2.26 -3.261635419e+00 2.28 -3.312330673e+00 2.30 -3.351086630e+00 2.32 -3.379619930e+00 2.34 -3.391191109e+00 2.36 -3.397439622e+00 2.38 -3.395248538e+00 2.40 -3.387364912e+00 2.42 -3.372225049e+00 2.44 -3.351631094e+00 2.46 -3.326517626e+00 2.48 -3.297860087e+00 2.50 -3.266599197e+00 2.52 -3.233129060e+00 2.54 -3.197515509e+00 2.56 -3.159854160e+00 2.58 -3.120334361e+00 2.60 -3.078808443e+00 2.62 -3.036029933e+00 2.64 -2.992147442e+00 2.66 -2.947707104e+00 2.68 -2.903274493e+00 2.70 -2.859387114e+00 2.72 -2.816475873e+00 2.74 -2.774690339e+00 2.76 -2.733711577e+00 2.78 -2.692695753e+00 2.80 -2.650270664e+00 2.82 -2.604730992e+00 2.84 -2.554344387e+00 2.86 -2.497678473e+00 2.88 -2.433898253e+00 2.90 -2.362932010e+00 2.92 -2.285546084e+00 2.94 -2.203267796e+00 2.96 -2.117853408e+00 2.98 -2.031007775e+00 3.00 -1.943435333e+00 3.02 -1.856029903e+00 3.04 -1.771203030e+00 3.06 -1.688824144e+00 3.08 -1.609440861e+00 3.10 -1.533438520e+00 3.12 -1.461130016e+00 3.14 -1.401057099e+00 3.16 -1.342200269e+00 3.18 -1.289303352e+00 3.20 -1.242257087e+00 3.22 -1.200591305e+00 3.24 -1.163567687e+00 3.26 -1.130218249e+00 3.28 -1.099407510e+00 3.30 -1.069939282e+00 3.32 -1.040698792e+00 3.34 -1.010801178e+00 3.36 -9.797249434e-01 3.38 -9.473532964e-01 3.40 -9.139262852e-01 3.42 -8.799578141e-01 3.44 -8.460640180e-01 3.46 -8.128271802e-01 3.48 -7.807048947e-01 3.50 -7.499856606e-01 3.52 -7.207862716e-01 3.54 -6.930779833e-01 3.56 -6.667304087e-01 3.58 -6.415630869e-01 3.60 -6.173806193e-01 3.62 -5.939803096e-01 3.64 -5.711597860e-01 3.66 -5.487470379e-01 3.68 -5.302333520e-01 3.70 -5.102463403e-01 3.72 -4.908663079e-01 3.74 -4.720268071e-01 3.76 -4.536603286e-01 3.78 -4.356983521e-01 3.80 -4.180714865e-01 3.82 -4.007096140e-01 3.84 -3.835419758e-01 3.86 -3.665036591e-01 3.88 -3.495843938e-01 3.90 -3.328021927e-01 3.92 -3.161750858e-01 3.94 -2.997181901e-01 3.96 -2.834415056e-01 3.98 -2.673545465e-01 4.00 -2.514667700e-01 4.02 -2.357875977e-01 4.04 -2.203264637e-01 4.06 -2.050926866e-01 4.08 -1.900955324e-01 4.10 -1.753442105e-01 4.12 -1.608476468e-01 4.14 -1.466045799e-01 4.16 -1.325973854e-01 4.18 -1.188078313e-01 4.20 -1.052782703e-01 4.22 -9.211501300e-02 4.24 -7.941147605e-02 4.26 -6.724012013e-02 4.28 -5.565384428e-02 4.30 -4.468707776e-02 4.32 -3.435742933e-02 4.34 -2.466149000e-02 4.36 -1.550272543e-02 4.38 -6.742735846e-03 4.40 1.752435816e-03 4.42 1.010926434e-02 4.44 1.844399424e-02 4.46 2.686080701e-02 4.48 3.545068066e-02 4.50 4.429131885e-02 4.52 5.344693001e-02 4.54 6.296239326e-02 4.56 7.287065145e-02 4.58 8.319805440e-02 4.60 9.396799737e-02 4.62 1.052045961e-01 4.64 1.169346656e-01 4.66 1.291873279e-01 4.68 1.419899972e-01 4.70 1.553612360e-01 4.72 1.693007907e-01 4.74 1.837776814e-01 4.76 1.987195394e-01 4.78 2.140111731e-01 4.80 2.294846748e-01 4.82 2.449032870e-01 4.84 2.599801970e-01 4.86 2.743923775e-01 4.88 2.877947912e-01 4.90 2.998363730e-01 4.92 3.101751667e-01 4.94 3.184929239e-01 4.96 3.245069884e-01 4.98 3.279805155e-01 5.00 3.287304763e-01 5.02 3.266338500e-01 5.04 3.216326727e-01 5.06 3.137376786e-01 5.08 3.030327422e-01 5.10 2.896790691e-01 5.12 2.739164759e-01 5.14 2.560610171e-01 5.16 2.364984791e-01 5.18 2.156727678e-01 5.20 1.956179895e-01 5.22 1.743044693e-01 5.24 1.533600570e-01 5.26 1.332693807e-01 5.28 1.144256598e-01 5.30 9.711282624e-02 5.32 8.149879327e-02 5.34 6.764095216e-02 5.36 5.550379286e-02 5.38 4.498545400e-02 5.40 3.594773054e-02 5.42 2.824299417e-02 5.44 2.173337685e-02 5.46 1.629903858e-02 5.48 1.183692850e-02 5.50 8.254006412e-03 5.52 5.458927410e-03 5.54 3.356490561e-03 5.56 1.846253730e-03 5.58 8.242479498e-04 5.60 1.874402045e-04 5.62 -1.612029925e-04 5.64 -3.082356812e-04 5.66 -3.267545287e-04 5.68 -2.748575432e-04 5.70 -1.954968412e-04 5.72 -1.174216080e-04 5.74 -5.686657924e-05 5.76 -1.958650738e-05 5.78 -3.268027830e-06 5.80 -1.366316137e-08 5.82 1.047160834e-06 5.84 1.172068877e-05 5.86 4.375671283e-05 5.88 1.090157269e-04 5.90 2.192578250e-04 5.92 3.863785898e-04 5.94 6.221760691e-04 5.96 9.385358228e-04 5.98 1.347477800e-03 6.00 8.801389073e-04