# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = FRb2 # 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 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 8.470000214e+05 1.14 6.634861681e+05 1.16 5.219035070e+05 1.18 4.121868330e+05 1.20 3.268011688e+05 1.22 2.600769508e+05 1.24 2.077272847e+05 1.26 1.664969367e+05 1.28 1.339031018e+05 1.30 1.080432772e+05 1.32 8.745517887e+04 1.34 7.100789470e+04 1.36 5.782606077e+04 1.38 4.722792137e+04 1.40 3.868033965e+04 1.42 3.176624120e+04 1.44 2.615734469e+04 1.46 2.159407877e+04 1.48 1.787154165e+04 1.50 1.482689104e+04 1.52 1.233018977e+04 1.54 1.027745854e+04 1.56 8.585841781e+03 1.58 7.188507669e+03 1.60 6.031577077e+03 1.62 5.071478256e+03 1.64 4.272966923e+03 1.66 3.607444452e+03 1.68 3.051606786e+03 1.70 2.586422183e+03 1.72 2.196286650e+03 1.74 1.868369380e+03 1.76 1.592332473e+03 1.78 1.359528292e+03 1.80 1.162822581e+03 1.82 9.963111311e+02 1.84 8.551026129e+02 1.86 7.351035902e+02 1.88 6.329844225e+02 1.90 5.459478173e+02 1.92 4.716411449e+02 1.94 4.080976788e+02 1.96 3.536700465e+02 1.98 3.069758953e+02 2.00 2.668529123e+02 2.02 2.323124750e+02 2.04 2.025338687e+02 2.06 1.768292887e+02 2.08 1.546049653e+02 2.10 1.353627593e+02 2.12 1.186784064e+02 2.14 1.041896246e+02 2.16 9.158978501e+01 2.18 8.061649394e+01 2.20 7.104560144e+01 2.22 6.268556770e+01 2.24 5.536139573e+01 2.26 4.893981268e+01 2.28 4.330748963e+01 2.30 3.836008244e+01 2.32 3.400780156e+01 2.34 3.017337676e+01 2.36 2.679014586e+01 2.38 2.380053175e+01 2.40 2.115483914e+01 2.42 1.881008154e+01 2.44 1.672903375e+01 2.46 1.487942331e+01 2.48 1.323249786e+01 2.50 1.176480330e+01 2.52 1.045519919e+01 2.54 9.284249449e+00 2.56 8.232869232e+00 2.58 7.291832590e+00 2.60 6.448523239e+00 2.62 5.692057840e+00 2.64 5.013272736e+00 2.66 4.403716788e+00 2.68 3.855953023e+00 2.70 3.363435959e+00 2.72 2.920393972e+00 2.74 2.521727824e+00 2.76 2.162923137e+00 2.78 1.839974900e+00 2.80 1.549322363e+00 2.82 1.287792864e+00 2.84 1.052464804e+00 2.86 8.405048251e-01 2.88 6.501839876e-01 2.90 4.794085520e-01 2.92 3.263116271e-01 2.94 1.892130072e-01 2.96 6.659797581e-02 2.98 -4.290100599e-02 3.00 -1.405201115e-01 3.02 -2.273778099e-01 3.04 -3.053984588e-01 3.06 -3.745961722e-01 3.08 -4.356180063e-01 3.10 -4.892411098e-01 3.12 -5.361674642e-01 3.14 -5.770251318e-01 3.16 -6.123896822e-01 3.18 -6.428304367e-01 3.20 -6.688087038e-01 3.22 -6.906620877e-01 3.24 -7.087933663e-01 3.26 -7.236043850e-01 3.28 -7.352949976e-01 3.30 -7.441440358e-01 3.32 -7.504024656e-01 3.34 -7.542969393e-01 3.36 -7.560330706e-01 3.38 -7.557984256e-01 3.40 -7.537652194e-01 3.42 -7.500927132e-01 3.44 -7.449293095e-01 3.46 -7.384143479e-01 3.48 -7.306796071e-01 3.50 -7.218503326e-01 3.52 -7.120460526e-01 3.54 -7.013830330e-01 3.56 -6.899724266e-01 3.58 -6.779214788e-01 3.60 -6.653336402e-01 3.62 -6.523085347e-01 3.64 -6.389418141e-01 3.66 -6.253249252e-01 3.68 -6.116686048e-01 3.70 -5.980852540e-01 3.72 -5.844357241e-01 3.74 -5.708021864e-01 3.76 -5.572599661e-01 3.78 -5.438768066e-01 3.80 -5.307128699e-01 3.82 -5.178207861e-01 3.84 -5.052457592e-01 3.86 -4.930257286e-01 3.88 -4.811915888e-01 3.90 -4.697674634e-01 3.92 -4.587710329e-01 3.94 -4.482139084e-01 3.96 -4.381020484e-01 3.98 -4.284867625e-01 4.00 -4.194070947e-01 4.02 -4.107395359e-01 4.04 -4.024744494e-01 4.06 -3.945984260e-01 4.08 -3.870961989e-01 4.10 -3.799494591e-01 4.12 -3.731379712e-01 4.14 -3.666400315e-01 4.16 -3.604328954e-01 4.18 -3.544931704e-01 4.20 -3.487971719e-01 4.22 -3.433212397e-01 4.24 -3.380420155e-01 4.26 -3.329366813e-01 4.28 -3.279831592e-01 4.30 -3.231602748e-01 4.32 -3.184474984e-01 4.34 -3.138261861e-01 4.36 -3.092786035e-01 4.38 -3.047881777e-01 4.40 -3.003396019e-01 4.42 -2.959188390e-01 4.44 -2.915131091e-01 4.46 -2.871108657e-01 4.48 -2.827017610e-01 4.50 -2.784025417e-01 4.52 -2.740985807e-01 4.54 -2.697336275e-01 4.56 -2.653064997e-01 4.58 -2.608163179e-01 4.60 -2.562625290e-01 4.62 -2.516449265e-01 4.64 -2.469636695e-01 4.66 -2.422192984e-01 4.68 -2.374127495e-01 4.70 -2.325453667e-01 4.72 -2.276189105e-01 4.74 -2.226355649e-01 4.76 -2.175979409e-01 4.78 -2.125090778e-01 4.80 -2.073724409e-01 4.82 -2.021919164e-01 4.84 -1.969718028e-01 4.86 -1.917167989e-01 4.88 -1.864511968e-01 4.90 -1.812290409e-01 4.92 -1.759746432e-01 4.94 -1.706958241e-01 4.96 -1.654002132e-01 4.98 -1.600960868e-01 5.00 -1.547916184e-01 5.02 -1.494949416e-01 5.04 -1.442142154e-01 5.06 -1.389575950e-01 5.08 -1.337332008e-01 5.10 -1.285490850e-01 5.12 -1.234131958e-01 5.14 -1.183333415e-01 5.16 -1.133171528e-01 5.18 -1.083720459e-01 5.20 -1.035051849e-01 5.22 -9.872344577e-02 5.24 -9.403338154e-02 5.26 -8.944118875e-02 5.28 -8.495267663e-02 5.30 -8.057323869e-02 5.32 -7.630782723e-02 5.34 -7.216093118e-02 5.36 -6.813655741e-02 5.38 -6.423821583e-02 5.40 -6.046890834e-02 5.42 -5.683112169e-02 5.44 -5.332682451e-02 5.46 -4.995746816e-02 5.48 -4.672399162e-02 5.50 -4.362683016e-02 5.52 -4.066592760e-02 5.54 -3.784075207e-02 5.56 -3.515031487e-02 5.58 -3.259319229e-02 5.60 -3.016754993e-02 5.62 -2.787116937e-02 5.64 -2.570147663e-02 5.66 -2.365557223e-02 5.68 -2.173026245e-02 5.70 -1.992209133e-02 5.72 -1.822737320e-02 5.74 -1.664222526e-02 5.76 -1.516260003e-02 5.78 -1.378431717e-02 5.80 -1.250309461e-02 5.82 -1.131457851e-02 5.84 -1.021437201e-02 5.86 -9.198062433e-03 5.88 -8.261246810e-03 5.90 -7.399555651e-03 5.92 -6.608674763e-03 5.94 -5.884365082e-03 5.96 -5.222480476e-03 5.98 -4.618983477e-03 6.00 -4.069958964e-03