# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-H--LAMMPS--ipr1 # composition = H2Ni # 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 1.117868265e+01 0.92 1.050358484e+01 0.94 9.839722113e+00 0.96 9.189001154e+00 0.98 8.553082413e+00 1.00 7.933395925e+00 1.02 7.331156166e+00 1.04 6.747377099e+00 1.06 6.182887034e+00 1.08 5.638342569e+00 1.10 5.114242590e+00 1.12 4.610941583e+00 1.14 4.128662195e+00 1.16 3.667507639e+00 1.18 3.227473227e+00 1.20 2.808457315e+00 1.22 2.410271864e+00 1.24 2.032652137e+00 1.26 1.675265932e+00 1.28 1.337722278e+00 1.30 1.019579362e+00 1.32 7.203520728e-01 1.34 4.395189122e-01 1.36 1.765283149e-01 1.38 -6.919542391e-02 1.40 -2.982468144e-01 1.42 -5.112343058e-01 1.44 -7.087758054e-01 1.46 -8.914947124e-01 1.48 -1.060016311e+00 1.50 -1.214964536e+00 1.52 -1.356959150e+00 1.54 -1.486613204e+00 1.56 -1.604530833e+00 1.58 -1.711305363e+00 1.60 -1.807517645e+00 1.62 -1.893734672e+00 1.64 -1.970508420e+00 1.66 -2.038374875e+00 1.68 -2.097853281e+00 1.70 -2.149445538e+00 1.72 -2.193635769e+00 1.74 -2.230890018e+00 1.76 -2.261656085e+00 1.78 -2.286363458e+00 1.80 -2.305423358e+00 1.82 -2.319228863e+00 1.84 -2.328155108e+00 1.86 -2.332559555e+00 1.88 -2.332782316e+00 1.90 -2.329146528e+00 1.92 -2.321958760e+00 1.94 -2.311509465e+00 1.96 -2.298073448e+00 1.98 -2.281910362e+00 2.00 -2.263265215e+00 2.02 -2.242368896e+00 2.04 -2.219438696e+00 2.06 -2.194678847e+00 2.08 -2.168281048e+00 2.10 -2.140425000e+00 2.12 -2.111278928e+00 2.14 -2.081000102e+00 2.16 -2.049735368e+00 2.18 -2.017621542e+00 2.20 -1.984786056e+00 2.22 -1.951347341e+00 2.24 -1.917415298e+00 2.26 -1.883091753e+00 2.28 -1.848470890e+00 2.30 -1.813639667e+00 2.32 -1.778678221e+00 2.34 -1.743660258e+00 2.36 -1.708653420e+00 2.38 -1.673719647e+00 2.40 -1.638915516e+00 2.42 -1.604292569e+00 2.44 -1.569897627e+00 2.46 -1.535773084e+00 2.48 -1.501957193e+00 2.50 -1.468484337e+00 2.52 -1.435385282e+00 2.54 -1.402687421e+00 2.56 -1.370415008e+00 2.58 -1.338589373e+00 2.60 -1.307229130e+00 2.62 -1.276350372e+00 2.64 -1.245966857e+00 2.66 -1.216090180e+00 2.68 -1.186729938e+00 2.70 -1.157893884e+00 2.72 -1.129588075e+00 2.74 -1.101817003e+00 2.76 -1.074583731e+00 2.78 -1.047890004e+00 2.80 -1.021736371e+00 2.82 -9.961222824e-01 2.84 -9.710461950e-01 2.86 -9.465056606e-01 2.88 -9.224974130e-01 2.90 -8.990174485e-01 2.92 -8.760611005e-01 2.94 -8.536231091e-01 2.96 -8.316976858e-01 2.98 -8.102785731e-01 3.00 -7.893591011e-01 3.02 -7.682186960e-01 3.04 -7.372352064e-01 3.06 -6.819313703e-01 3.08 -6.633998709e-01 3.10 -6.464033258e-01 3.12 -6.298164762e-01 3.14 -6.136318729e-01 3.16 -5.978419775e-01 3.18 -5.824391866e-01 3.20 -5.674158547e-01 3.22 -5.527643143e-01 3.24 -5.384768941e-01 3.26 -5.245459363e-01 3.28 -5.109638111e-01 3.30 -4.977229309e-01 3.32 -4.848157618e-01 3.34 -4.722348348e-01 3.36 -4.599727555e-01 3.38 -4.480222127e-01 3.40 -4.363759855e-01 3.42 -4.250269505e-01 3.44 -4.139680869e-01 3.46 -4.031924817e-01 3.48 -3.926933341e-01 3.50 -3.824639584e-01 3.52 -3.724977874e-01 3.54 -3.627883744e-01 3.56 -3.533293953e-01 3.58 -3.441146497e-01 3.60 -3.351380616e-01 3.62 -3.263936807e-01 3.64 -3.178756816e-01 3.66 -3.095783645e-01 3.68 -3.014961542e-01 3.70 -2.936235998e-01 3.72 -2.859553736e-01 3.74 -2.784862703e-01 3.76 -2.712112052e-01 3.78 -2.641252134e-01 3.80 -2.572234479e-01 3.82 -2.505011778e-01 3.84 -2.439537871e-01 3.86 -2.375767722e-01 3.88 -2.313657403e-01 3.90 -2.253164073e-01 3.92 -2.194245959e-01 3.94 -2.136862333e-01 3.96 -2.080973496e-01 3.98 -2.026540748e-01 4.00 -1.973526375e-01 4.02 -1.921893623e-01 4.04 -1.871606680e-01 4.06 -1.822630649e-01 4.08 -1.774931534e-01 4.10 -1.728476213e-01 4.12 -1.683232420e-01 4.14 -1.639168724e-01 4.16 -1.596254507e-01 4.18 -1.554459946e-01 4.20 -1.513755994e-01 4.22 -1.474114356e-01 4.24 -1.435507475e-01 4.26 -1.397908741e-01 4.28 -1.361296347e-01 4.30 -1.325654910e-01 4.32 -1.290958747e-01 4.34 -1.257141479e-01 4.36 -1.224198055e-01 4.38 -1.192115989e-01 4.40 -1.160872928e-01 4.42 -1.130447101e-01 4.44 -1.100817305e-01 4.46 -1.071962889e-01 4.48 -1.043863740e-01 4.50 -1.016500268e-01 4.52 -9.898533917e-02 4.54 -9.639045271e-02 4.56 -9.386355708e-02 4.58 -9.140288892e-02 4.60 -8.900673057e-02 4.62 -8.667340879e-02 4.64 -8.440129364e-02 4.66 -8.218879729e-02 4.68 -8.003437291e-02 4.70 -7.793651357e-02 4.72 -7.589375120e-02 4.74 -7.390465554e-02 4.76 -7.196783315e-02 4.78 -7.008192645e-02 4.80 -6.824561274e-02 4.82 -6.645760334e-02 4.84 -6.471664263e-02 4.86 -6.302150726e-02 4.88 -6.137100522e-02 4.90 -5.976397512e-02 4.92 -5.822922216e-02 4.94 -5.707578626e-02 4.96 -5.547213759e-02 4.98 -4.210759142e-02 5.00 -7.608403585e-23 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