# 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 = K2Rb # 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 nan 1.14 nan 1.16 1.298882088e+03 1.18 1.219605162e+03 1.20 1.145890027e+03 1.22 1.077277227e+03 1.24 1.013360125e+03 1.26 9.537633753e+02 1.28 8.981513205e+02 1.30 8.462174029e+02 1.32 7.976776770e+02 1.34 7.522778077e+02 1.36 7.097827833e+02 1.38 6.699757420e+02 1.40 6.326623787e+02 1.42 5.976616563e+02 1.44 5.648079712e+02 1.46 5.339479807e+02 1.48 5.049466462e+02 1.50 4.776744963e+02 1.52 4.520163078e+02 1.54 4.278640137e+02 1.56 4.051193543e+02 1.58 3.836903967e+02 1.60 3.634918609e+02 1.62 3.444447919e+02 1.64 3.264729855e+02 1.66 3.095113888e+02 1.68 2.934970482e+02 1.70 2.783698430e+02 1.72 2.640741809e+02 1.74 2.505600773e+02 1.76 2.377785171e+02 1.78 2.256865962e+02 1.80 2.142435808e+02 1.82 2.034112110e+02 1.84 1.931538874e+02 1.86 1.834379959e+02 1.88 1.742336169e+02 1.90 1.655118313e+02 1.92 1.572450674e+02 1.94 1.494084684e+02 1.96 1.419782021e+02 1.98 1.349320881e+02 2.00 1.282488055e+02 2.02 1.219080135e+02 2.04 1.158908467e+02 2.06 1.101792764e+02 2.08 1.047571359e+02 2.10 9.960845043e+01 2.12 9.471721690e+01 2.14 9.007044834e+01 2.16 8.565503793e+01 2.18 8.145815569e+01 2.20 7.746832895e+01 2.22 7.367443131e+01 2.24 7.006601833e+01 2.26 6.663314392e+01 2.28 6.336675621e+01 2.30 6.025819510e+01 2.32 5.729929284e+01 2.34 5.448236802e+01 2.36 5.180019509e+01 2.38 4.924597649e+01 2.40 4.681314822e+01 2.42 4.449536351e+01 2.44 4.228769026e+01 2.46 4.018473087e+01 2.48 3.818141443e+01 2.50 3.627277876e+01 2.52 3.445429836e+01 2.54 3.272211494e+01 2.56 3.107219521e+01 2.58 2.950073227e+01 2.60 2.800397347e+01 2.62 2.657858835e+01 2.64 2.522148577e+01 2.66 2.392956306e+01 2.68 2.269986686e+01 2.70 2.152958041e+01 2.72 2.041601258e+01 2.74 1.935636248e+01 2.76 1.834823033e+01 2.78 1.738952717e+01 2.80 1.647795068e+01 2.82 1.561129420e+01 2.84 1.478744122e+01 2.86 1.400425983e+01 2.88 1.325956291e+01 2.90 1.255194967e+01 2.92 1.187959315e+01 2.94 1.124074626e+01 2.96 1.063373877e+01 2.98 1.005697470e+01 3.00 9.508930151e+00 3.02 8.988151253e+00 3.04 8.493252435e+00 3.06 8.022876169e+00 3.08 7.575753478e+00 3.10 7.150773200e+00 3.12 6.746800776e+00 3.14 6.362762641e+00 3.16 5.997644131e+00 3.18 5.650461521e+00 3.20 5.320311855e+00 3.22 5.006382434e+00 3.24 4.707867289e+00 3.26 4.424007480e+00 3.28 4.154088187e+00 3.30 3.897435793e+00 3.32 3.653414971e+00 3.34 3.421425818e+00 3.36 3.200901089e+00 3.38 2.991303552e+00 3.40 2.792123495e+00 3.42 2.602876417e+00 3.44 2.423100926e+00 3.46 2.252356849e+00 3.48 2.090223558e+00 3.50 1.936298529e+00 3.52 1.790196110e+00 3.54 1.651455823e+00 3.56 1.519805028e+00 3.58 1.394936616e+00 3.60 1.276519121e+00 3.62 1.164235317e+00 3.64 1.057781802e+00 3.66 9.568686694e-01 3.68 8.612192338e-01 3.70 7.705697963e-01 3.72 6.846694260e-01 3.74 6.032797421e-01 3.76 5.260498788e-01 3.78 4.526731638e-01 3.80 3.832449242e-01 3.82 3.175595401e-01 3.84 2.554248145e-01 3.86 1.966612674e-01 3.88 1.411014120e-01 3.90 8.858902172e-02 3.92 3.897839197e-02 3.94 -7.866394787e-03 3.96 -5.207219488e-02 3.98 -9.375751379e-02 4.00 -1.330331953e-01 4.02 -1.700030841e-01 4.04 -2.047646574e-01 4.06 -2.374096223e-01 4.08 -2.680244740e-01 4.10 -2.966910161e-01 4.12 -3.234868376e-01 4.14 -3.484857495e-01 4.16 -3.717581787e-01 4.18 -3.933715211e-01 4.20 -4.133904551e-01 4.22 -4.318772174e-01 4.24 -4.488918429e-01 4.26 -4.644923713e-01 4.28 -4.787350243e-01 4.30 -4.916743547e-01 4.32 -5.033813633e-01 4.34 -5.140195116e-01 4.36 -5.234796984e-01 4.38 -5.318154627e-01 4.40 -5.390785110e-01 4.42 -5.453188034e-01 4.44 -5.505846490e-01 4.46 -5.549227900e-01 4.48 -5.583784758e-01 4.50 -5.610584952e-01 4.52 -5.629520221e-01 4.54 -5.640755641e-01 4.56 -5.644713763e-01 4.58 -5.641801406e-01 4.60 -5.632410345e-01 4.62 -5.616917926e-01 4.64 -5.595687624e-01 4.66 -5.569069544e-01 4.68 -5.537400862e-01 4.70 -5.501006221e-01 4.72 -5.460198077e-01 4.74 -5.415277000e-01 4.76 -5.366531939e-01 4.78 -5.314240453e-01 4.80 -5.258668910e-01 4.82 -5.200072665e-01 4.84 -5.138696218e-01 4.86 -5.074773358e-01 4.88 -5.008527295e-01 4.90 -4.940170792e-01 4.92 -4.869906300e-01 4.94 -4.797926085e-01 4.96 -4.724412379e-01 4.98 -4.649537537e-01 5.00 -4.573464205e-01 5.02 -4.496345516e-01 5.04 -4.418325301e-01 5.06 -4.339538322e-01 5.08 -4.260110536e-01 5.10 -4.180159371e-01 5.12 -4.099794042e-01 5.14 -4.019115875e-01 5.16 -3.938218671e-01 5.18 -3.857189076e-01 5.20 -3.776106982e-01 5.22 -3.695045937e-01 5.24 -3.614073579e-01 5.26 -3.533252071e-01 5.28 -3.452638552e-01 5.30 -3.372285584e-01 5.32 -3.292241612e-01 5.34 -3.212551405e-01 5.36 -3.133256504e-01 5.38 -3.054395648e-01 5.40 -2.976005193e-01 5.42 -2.898119507e-01 5.44 -2.820771346e-01 5.46 -2.743992204e-01 5.48 -2.667812639e-01 5.50 -2.592262559e-01 5.52 -2.517371491e-01 5.54 -2.443168803e-01 5.56 -2.369683897e-01 5.58 -2.296946368e-01 5.60 -2.224986121e-01 5.62 -2.153833464e-01 5.64 -2.083519151e-01 5.66 -2.014074402e-01 5.68 -1.945530890e-01 5.70 -1.877920689e-01 5.72 -1.811276203e-01 5.74 -1.745630063e-01 5.76 -1.681015004e-01 5.78 -1.617463717e-01 5.80 -1.555008688e-01 5.82 -1.493682017e-01 5.84 -1.433515232e-01 5.86 -1.374539093e-01 5.88 -1.316783383e-01 5.90 -1.260276712e-01 5.92 -1.205046310e-01 5.94 -1.151117830e-01 5.96 -1.098515155e-01 5.98 -1.047260221e-01 6.00 -9.973728392e-02