# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-V # implementation = 2020--Oh-S-H--Co-V--LAMMPS--ipr1 # composition = CoV2 # 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 1.215248183e+02 0.90 1.144732818e+02 0.92 1.077731275e+02 0.94 1.014082451e+02 0.96 9.536322437e+01 0.98 8.962332572e+01 1.00 8.417445230e+01 1.02 7.900312284e+01 1.04 7.409644581e+01 1.06 6.944209457e+01 1.08 6.502828361e+01 1.10 6.084374566e+01 1.12 5.687770986e+01 1.14 5.311988076e+01 1.16 4.956041817e+01 1.18 4.618991792e+01 1.20 4.299939333e+01 1.22 3.998025745e+01 1.24 3.712430612e+01 1.26 3.442370162e+01 1.28 3.187095707e+01 1.30 2.945892141e+01 1.32 2.718076509e+01 1.34 2.502996626e+01 1.36 2.300029759e+01 1.38 2.108581361e+01 1.40 1.928083861e+01 1.42 1.757995498e+01 1.44 1.597799210e+01 1.46 1.447001565e+01 1.48 1.305131739e+01 1.50 1.171740534e+01 1.52 1.046399440e+01 1.54 9.286997344e+00 1.56 8.182516186e+00 1.58 7.146833924e+00 1.60 6.176406620e+00 1.62 5.267855809e+00 1.64 4.417961241e+00 1.66 3.623653910e+00 1.68 2.882009395e+00 1.70 2.190241467e+00 1.72 1.545695978e+00 1.74 9.458449995e-01 1.76 3.882812164e-01 1.78 -1.292874464e-01 1.80 -6.090429657e-01 1.82 -1.053062143e+00 1.84 -1.463321319e+00 1.86 -1.841700885e+00 1.88 -2.189989603e+00 1.90 -2.509888739e+00 1.92 -2.803016019e+00 1.94 -3.070909416e+00 1.96 -3.315030769e+00 1.98 -3.536769258e+00 2.00 -3.737444711e+00 2.02 -3.918310782e+00 2.04 -4.080557983e+00 2.06 -4.225317265e+00 2.08 -4.353662555e+00 2.10 -4.466607444e+00 2.12 -4.565120298e+00 2.14 -4.650117008e+00 2.16 -4.722465943e+00 2.18 -4.782990168e+00 2.20 -4.832469561e+00 2.22 -4.871642840e+00 2.24 -4.901209500e+00 2.26 -4.921831658e+00 2.28 -4.934135824e+00 2.30 -4.938714586e+00 2.32 -4.936128222e+00 2.34 -4.926906241e+00 2.36 -4.911548853e+00 2.38 -4.890528652e+00 2.40 -4.864291617e+00 2.42 -4.833256771e+00 2.44 -4.797821451e+00 2.46 -4.758359170e+00 2.48 -4.715221650e+00 2.50 -4.668739887e+00 2.52 -4.619225159e+00 2.54 -4.566969990e+00 2.56 -4.512249066e+00 2.58 -4.455320115e+00 2.60 -4.396424735e+00 2.62 -4.335789196e+00 2.64 -4.273625191e+00 2.66 -4.210130565e+00 2.68 -4.145489995e+00 2.70 -4.079875653e+00 2.72 -4.013447825e+00 2.74 -3.946355506e+00 2.76 -3.878736968e+00 2.78 -3.810720298e+00 2.80 -3.742423912e+00 2.82 -3.673957042e+00 2.84 -3.605420209e+00 2.86 -3.536905658e+00 2.88 -3.468497798e+00 2.90 -3.400401083e+00 2.92 -3.333794240e+00 2.94 -3.268359734e+00 2.96 -3.200959088e+00 2.98 -3.133986328e+00 3.00 -3.067486581e+00 3.02 -3.001499612e+00 3.04 -2.936060127e+00 3.06 -2.871198059e+00 3.08 -2.806938847e+00 3.10 -2.743303711e+00 3.12 -2.680309918e+00 3.14 -2.617971040e+00 3.16 -2.556297211e+00 3.18 -2.495295386e+00 3.20 -2.434969591e+00 3.22 -2.375321180e+00 3.24 -2.316349099e+00 3.26 -2.258050143e+00 3.28 -2.200419236e+00 3.30 -2.143449706e+00 3.32 -2.087133585e+00 3.34 -2.031461918e+00 3.36 -1.976425081e+00 3.38 -1.922013136e+00 3.40 -1.868216186e+00 3.42 -1.815024769e+00 3.44 -1.762430263e+00 3.46 -1.710425318e+00 3.48 -1.659004307e+00 3.50 -1.608163788e+00 3.52 -1.557902983e+00 3.54 -1.508224253e+00 3.56 -1.459133564e+00 3.58 -1.410640925e+00 3.60 -1.362760786e+00 3.62 -1.315512377e+00 3.64 -1.268919955e+00 3.66 -1.223012953e+00 3.68 -1.177825991e+00 3.70 -1.133398743e+00 3.72 -1.089775631e+00 3.74 -1.047005318e+00 3.76 -1.005139999e+00 3.78 -9.642344453e-01 3.80 -9.243448020e-01 3.82 -8.855271051e-01 3.84 -8.478355288e-01 3.86 -8.113203815e-01 3.88 -7.760259217e-01 3.90 -7.419881165e-01 3.92 -7.092325239e-01 3.94 -6.777725244e-01 3.96 -6.476081349e-01 3.98 -6.187256037e-01 4.00 -5.910979062e-01 4.02 -5.646861405e-01 4.04 -5.394416976e-01 4.06 -5.153089699e-01 4.08 -4.921858245e-01 4.10 -4.665242834e-01 4.12 -4.226639380e-01 4.14 -3.450938758e-01 4.16 -2.856904301e-01 4.18 -2.709645589e-01 4.20 -2.568583000e-01 4.22 -2.433383304e-01 4.24 -2.303756446e-01 4.26 -2.179448171e-01 4.28 -2.060232620e-01 4.30 -1.945905689e-01 4.32 -1.836279624e-01 4.34 -1.731178922e-01 4.36 -1.630437450e-01 4.38 -1.533896529e-01 4.40 -1.441403727e-01 4.42 -1.352812124e-01 4.44 -1.267979862e-01 4.46 -1.186769856e-01 4.48 -1.109049588e-01 4.50 -1.034690947e-01 4.52 -9.635700850e-02 4.54 -8.955672835e-02 4.56 -8.305668258e-02 4.58 -7.684568748e-02 4.60 -7.091293530e-02 4.62 -6.524798265e-02 4.64 -5.984073922e-02 4.66 -5.468145684e-02 4.68 -4.976071879e-02 4.70 -4.506942948e-02 4.72 -4.065840055e-02 4.74 -3.733860722e-02 4.76 -3.620795565e-02 4.78 -2.982139870e-02 4.80 -7.300425565e-23 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