# 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 = ClF2K # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 4.311382266e+04 4.311382266e+04 1.22 nan nan 1.24 2.872765120e+04 nan 1.26 2.356453521e+04 2.356453521e+04 1.28 1.938913798e+04 1.938913798e+04 1.30 1.600160809e+04 1.600160809e+04 1.32 1.324403946e+04 1.324403946e+04 1.34 1.099233879e+04 1.099233879e+04 1.36 9.148199367e+03 9.148199367e+03 1.38 7.633204074e+03 7.633204074e+03 1.40 6.385106972e+03 6.385106972e+03 1.42 5.354182563e+03 5.354182563e+03 1.44 4.500356315e+03 4.500356315e+03 1.46 3.791163951e+03 3.791163951e+03 1.48 3.200799780e+03 3.200799780e+03 1.50 2.708152359e+03 2.708152359e+03 1.52 2.296069865e+03 2.296069865e+03 1.54 1.950533624e+03 1.950533624e+03 1.56 1.660190050e+03 1.660190050e+03 1.58 1.415698245e+03 1.415698245e+03 1.60 1.209381429e+03 1.209381429e+03 1.62 1.034935117e+03 1.034935117e+03 1.64 8.870475119e+02 8.870475119e+02 1.66 7.615009193e+02 7.615009193e+02 1.68 6.547357160e+02 6.547357160e+02 1.70 5.637838199e+02 5.637838199e+02 1.72 4.861616409e+02 4.861616409e+02 1.74 4.197993477e+02 4.197993477e+02 1.76 3.629396164e+02 3.629396164e+02 1.78 3.141575005e+02 3.141575005e+02 1.80 2.722589674e+02 2.722589674e+02 1.82 2.362134406e+02 2.362134406e+02 1.84 2.051572093e+02 2.051572093e+02 1.86 1.783559878e+02 1.783559878e+02 1.88 1.551979753e+02 1.551979753e+02 1.90 1.351599192e+02 1.351599192e+02 1.92 1.177870421e+02 1.177870421e+02 1.94 1.027150133e+02 1.027150133e+02 1.96 8.962300481e+01 8.962300481e+01 1.98 7.823650150e+01 7.823650150e+01 2.00 6.832079821e+01 6.832079821e+01 2.02 5.967453440e+01 5.967453440e+01 2.04 5.212428295e+01 5.212428295e+01 2.06 4.552685319e+01 4.552685319e+01 2.08 3.975358190e+01 3.975358190e+01 2.10 3.469489111e+01 3.469489111e+01 2.12 3.024843699e+01 3.024843699e+01 2.14 2.633959680e+01 2.633959680e+01 2.16 2.290467503e+01 2.290467503e+01 2.18 1.988289230e+01 1.988289230e+01 2.20 1.722172598e+01 1.722172598e+01 2.22 1.487606551e+01 1.487606551e+01 2.24 1.280709930e+01 1.280709930e+01 2.26 1.098021357e+01 1.098021357e+01 2.28 9.366103328e+00 9.366103328e+00 2.30 7.939335013e+00 7.939335013e+00 2.32 6.677826779e+00 6.677826779e+00 2.34 5.561032594e+00 5.561032594e+00 2.36 4.573483069e+00 4.573483069e+00 2.38 3.700794818e+00 3.700794818e+00 2.40 2.929955526e+00 2.929955526e+00 2.42 2.245240919e+00 2.245240919e+00 2.44 1.641267982e+00 1.641267982e+00 2.46 1.110060628e+00 1.110060628e+00 2.48 6.434868452e-01 6.434868452e-01 2.50 2.341695603e-01 2.341695603e-01 2.52 -1.250673816e-01 -1.250673816e-01 2.54 -4.383126377e-01 -4.383126377e-01 2.56 -7.106000951e-01 -7.106000951e-01 2.58 -9.463449838e-01 -9.463449838e-01 2.60 -1.149516848e+00 -1.149516848e+00 2.62 -1.323816298e+00 -1.323816298e+00 2.64 -1.472219036e+00 -1.472219036e+00 2.66 -1.597554446e+00 -1.597554446e+00 2.68 -1.702354962e+00 -1.702354962e+00 2.70 -1.788945785e+00 -1.788945785e+00 2.72 -1.859424461e+00 -1.859424461e+00 2.74 -1.915758149e+00 -1.915758149e+00 2.76 -1.959494021e+00 -1.959494021e+00 2.78 -1.992160170e+00 -1.992160170e+00 2.80 -2.015106353e+00 -2.015106353e+00 2.82 -2.029594062e+00 -2.029594062e+00 2.84 -2.036728848e+00 -2.036728848e+00 2.86 -2.037633403e+00 -2.037633403e+00 2.88 -2.033740840e+00 -2.033740840e+00 2.90 -2.024973329e+00 -2.024973329e+00 2.92 -2.011967703e+00 -2.011967703e+00 2.94 -1.995336866e+00 -1.995336866e+00 2.96 -1.975599595e+00 -1.975599595e+00 2.98 -1.953197848e+00 -1.953197848e+00 3.00 -1.928505450e+00 -1.928505450e+00 3.02 -1.902000990e+00 -1.902000990e+00 3.04 -1.873783519e+00 -1.873783519e+00 3.06 -1.844043335e+00 -1.844043335e+00 3.08 -1.812979672e+00 -1.812979672e+00 3.10 -1.780725679e+00 -1.780725679e+00 3.12 -1.747422566e+00 -1.747422566e+00 3.14 -1.713193226e+00 -1.713193226e+00 3.16 -1.678147419e+00 -1.678147419e+00 3.18 -1.642458362e+00 -1.642458362e+00 3.20 -1.606138154e+00 -1.606138154e+00 3.22 -1.569278695e+00 -1.569278695e+00 3.24 -1.531976039e+00 -1.531976039e+00 3.26 -1.494327380e+00 -1.494327380e+00 3.28 -1.456431527e+00 -1.456431527e+00 3.30 -1.419100705e+00 -1.419100705e+00 3.32 -1.381732030e+00 -1.381732030e+00 3.34 -1.344249173e+00 -1.344249173e+00 3.36 -1.306797587e+00 -1.306797587e+00 3.38 -1.269516524e+00 -1.269516524e+00 3.40 -1.232538735e+00 -1.232538735e+00 3.42 -1.195988944e+00 -1.195988944e+00 3.44 -1.159986011e+00 -1.159986011e+00 3.46 -1.124640640e+00 -1.124640640e+00 3.48 -1.090053824e+00 -1.090053824e+00 3.50 -1.056316899e+00 -1.056316899e+00 3.52 -1.023510840e+00 -1.023510840e+00 3.54 -9.917057976e-01 -9.917057976e-01 3.56 -9.609608984e-01 -9.609608984e-01 3.58 -9.313236222e-01 -9.313236222e-01 3.60 -9.028299087e-01 -9.028299087e-01 3.62 -8.755042895e-01 -8.755042895e-01 3.64 -8.493602109e-01 -8.493602109e-01 3.66 -8.244005370e-01 -8.244005370e-01 3.68 -8.006226523e-01 -8.006226523e-01 3.70 -7.782582494e-01 -7.782582494e-01 3.72 -7.569778719e-01 -7.569778719e-01 3.74 -7.367582853e-01 -7.367582853e-01 3.76 -7.175695024e-01 -7.175695024e-01 3.78 -6.994943331e-01 -6.994943331e-01 3.80 -6.823582935e-01 -6.823582935e-01 3.82 -6.661132045e-01 -6.661132045e-01 3.84 -6.507146590e-01 -6.507146590e-01 3.86 -6.361153382e-01 -6.361153382e-01 3.88 -6.222664819e-01 -6.222664819e-01 3.90 -6.091191303e-01 -6.091191303e-01 3.92 -5.966248229e-01 -5.966248229e-01 3.94 -5.847361860e-01 -5.847361860e-01 3.96 -5.734074091e-01 -5.734074091e-01 3.98 -5.625946203e-01 -5.625946203e-01 4.00 -5.522561646e-01 -5.522561646e-01 4.02 -5.423527989e-01 -5.423527989e-01 4.04 -5.330784970e-01 -5.330784970e-01 4.06 -5.241486121e-01 -5.241486121e-01 4.08 -5.155023328e-01 -5.155023328e-01 4.10 -5.071198793e-01 -5.071198793e-01 4.12 -4.989824678e-01 -4.989824678e-01 4.14 -4.910723702e-01 -4.910723702e-01 4.16 -4.833729471e-01 -4.833729471e-01 4.18 -4.758686560e-01 -4.758686560e-01 4.20 -4.685450375e-01 -4.685450375e-01 4.22 -4.613886811e-01 -4.613886811e-01 4.24 -4.543871744e-01 -4.543871744e-01 4.26 -4.475311699e-01 -4.475311699e-01 4.28 -4.408077956e-01 -4.408077956e-01 4.30 -4.342069170e-01 -4.342069170e-01 4.32 -4.277260325e-01 -4.277260325e-01 4.34 -4.213986833e-01 -4.213986833e-01 4.36 -4.151570849e-01 -4.151570849e-01 4.38 -4.089953081e-01 -4.089953081e-01 4.40 -4.029075045e-01 -4.029075045e-01 4.42 -3.968878437e-01 -3.968878437e-01 4.44 -3.909304641e-01 -3.909304641e-01 4.46 -3.850294303e-01 -3.850294303e-01 4.48 -3.791787004e-01 -3.791787004e-01 4.50 -3.733721030e-01 -3.733721030e-01 4.52 -3.676033245e-01 -3.676033245e-01 4.54 -3.618659070e-01 -3.618659070e-01 4.56 -3.561532573e-01 -3.561532573e-01 4.58 -3.504586664e-01 -3.504586664e-01 4.60 -3.447753395e-01 -3.447753395e-01 4.62 -3.391671744e-01 -3.391671744e-01 4.64 -3.336987379e-01 -3.336987379e-01 4.66 -3.281898343e-01 -3.281898343e-01 4.68 -3.226374818e-01 -3.226374818e-01 4.70 -3.170385184e-01 -3.170385184e-01 4.72 -3.114236899e-01 -3.114236899e-01 4.74 -3.057739426e-01 -3.057739426e-01 4.76 -3.000596498e-01 -3.000596498e-01 4.78 -2.942790209e-01 -2.942790209e-01 4.80 -2.884304755e-01 -2.884304755e-01 4.82 -2.825127310e-01 -2.825127310e-01 4.84 -2.765243580e-01 -2.765243580e-01 4.86 -2.704656886e-01 -2.704656886e-01 4.88 -2.643369409e-01 -2.643369409e-01 4.90 -2.581389855e-01 -2.581389855e-01 4.92 -2.518734034e-01 -2.518734034e-01 4.94 -2.455425335e-01 -2.455425335e-01 4.96 -2.391495076e-01 -2.391495076e-01 4.98 -2.326982723e-01 -2.326982723e-01 5.00 -2.261935987e-01 -2.261935987e-01 5.02 -2.196410796e-01 -2.196410796e-01 5.04 -2.130471141e-01 -2.130471141e-01 5.06 -2.064188799e-01 -2.064188799e-01 5.08 -1.997642943e-01 -1.997642943e-01 5.10 -1.930919649e-01 -1.930919649e-01 5.12 -1.864111298e-01 -1.864111298e-01 5.14 -1.797315887e-01 -1.797315887e-01 5.16 -1.730636269e-01 -1.730636269e-01 5.18 -1.664179315e-01 -1.664179315e-01 5.20 -1.598055034e-01 -1.598055034e-01 5.22 -1.533144360e-01 -1.533144360e-01 5.24 -1.468851382e-01 -1.468851382e-01 5.26 -1.405102876e-01 -1.405102876e-01 5.28 -1.342027618e-01 -1.342027618e-01 5.30 -1.279751130e-01 -1.279751130e-01 5.32 -1.218394852e-01 -1.218394852e-01 5.34 -1.158075358e-01 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-1.560452396e-02 -1.560452396e-02 5.88 -1.398304721e-02 -1.398304721e-02 5.90 -1.248848828e-02 -1.248848828e-02 5.92 -1.111428027e-02 -1.111428027e-02 5.94 -9.853841036e-03 -9.853841036e-03 5.96 -8.700617672e-03 -8.700617672e-03 5.98 -7.648127328e-03 -7.648127328e-03 6.00 -6.689994061e-03 -6.689994061e-03