# 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 = CsK2Rb # 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 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 2.164544600e+03 nan 1.30 2.033310479e+03 2.033310479e+03 1.32 1.910952110e+03 1.910952110e+03 1.34 1.796784882e+03 1.796784882e+03 1.36 1.690183649e+03 1.690183649e+03 1.38 1.590576921e+03 1.590576921e+03 1.40 1.497444887e+03 1.497444887e+03 1.42 1.410309236e+03 1.410309236e+03 1.44 1.328732141e+03 1.328732141e+03 1.46 1.252312127e+03 1.252312127e+03 1.48 1.180684602e+03 1.180684602e+03 1.50 1.113509967e+03 1.113509967e+03 1.52 1.050478040e+03 1.050478040e+03 1.54 9.913039620e+02 9.913039620e+02 1.56 9.357246265e+02 9.357246265e+02 1.58 8.834964262e+02 8.834964262e+02 1.60 8.343943478e+02 8.343943478e+02 1.62 7.882100844e+02 7.882100844e+02 1.64 7.447489760e+02 7.447489760e+02 1.66 7.038358610e+02 7.038358610e+02 1.68 6.653061111e+02 6.653061111e+02 1.70 6.290058083e+02 6.290058083e+02 1.72 5.947924625e+02 5.947924625e+02 1.74 5.625353315e+02 5.625353315e+02 1.76 5.321110727e+02 5.321110727e+02 1.78 5.034068656e+02 5.034068656e+02 1.80 4.763178665e+02 4.763178665e+02 1.82 4.507460542e+02 4.507460542e+02 1.84 4.265999208e+02 4.265999208e+02 1.86 4.037938801e+02 4.037938801e+02 1.88 3.822491952e+02 3.822491952e+02 1.90 3.618916396e+02 3.618916396e+02 1.92 3.426514394e+02 3.426514394e+02 1.94 3.244641018e+02 3.244641018e+02 1.96 3.072683930e+02 3.072683930e+02 1.98 2.910076927e+02 2.910076927e+02 2.00 2.756289806e+02 2.756289806e+02 2.02 2.610815182e+02 2.610815182e+02 2.04 2.473178662e+02 2.473178662e+02 2.06 2.342932352e+02 2.342932352e+02 2.08 2.219661050e+02 2.219661050e+02 2.10 2.102968433e+02 2.102968433e+02 2.12 1.992474281e+02 1.992474281e+02 2.14 1.887836355e+02 1.887836355e+02 2.16 1.788726035e+02 1.788726035e+02 2.18 1.694830539e+02 1.694830539e+02 2.20 1.605860349e+02 1.605860349e+02 2.22 1.521539322e+02 1.521539322e+02 2.24 1.441609423e+02 1.441609423e+02 2.26 1.365831726e+02 1.365831726e+02 2.28 1.293980317e+02 1.293980317e+02 2.30 1.225842311e+02 1.225842311e+02 2.32 1.161217928e+02 1.161217928e+02 2.34 1.099919791e+02 1.099919791e+02 2.36 1.041772049e+02 1.041772049e+02 2.38 9.866095408e+01 9.866095408e+01 2.40 9.342757464e+01 9.342757464e+01 2.42 8.846221051e+01 8.846221051e+01 2.44 8.375164781e+01 8.375164781e+01 2.46 7.928285737e+01 7.928285737e+01 2.48 7.504354599e+01 7.504354599e+01 2.50 7.102195449e+01 7.102195449e+01 2.52 6.720706959e+01 6.720706959e+01 2.54 6.358876681e+01 6.358876681e+01 2.56 6.015715231e+01 6.015715231e+01 2.58 5.690284090e+01 5.690284090e+01 2.60 5.381680671e+01 5.381680671e+01 2.62 5.089064136e+01 5.089064136e+01 2.64 4.811622945e+01 4.811622945e+01 2.66 4.548581917e+01 4.548581917e+01 2.68 4.299248377e+01 4.299248377e+01 2.70 4.062923261e+01 4.062923261e+01 2.72 3.838938777e+01 3.838938777e+01 2.74 3.626646616e+01 3.626646616e+01 2.76 3.425449104e+01 3.425449104e+01 2.78 3.234793240e+01 3.234793240e+01 2.80 3.054130856e+01 3.054130856e+01 2.82 2.882940941e+01 2.882940941e+01 2.84 2.720728431e+01 2.720728431e+01 2.86 2.567015516e+01 2.567015516e+01 2.88 2.421337901e+01 2.421337901e+01 2.90 2.283307176e+01 2.283307176e+01 2.92 2.152519140e+01 2.152519140e+01 2.94 2.028591004e+01 2.028591004e+01 2.96 1.911160422e+01 1.911160422e+01 2.98 1.799884552e+01 1.799884552e+01 3.00 1.694439133e+01 1.694439133e+01 3.02 1.594517596e+01 1.594517596e+01 3.04 1.499830189e+01 1.499830189e+01 3.06 1.410100237e+01 1.410100237e+01 3.08 1.325067975e+01 1.325067975e+01 3.10 1.244495060e+01 1.244495060e+01 3.12 1.168150327e+01 1.168150327e+01 3.14 1.095815509e+01 1.095815509e+01 3.16 1.027284488e+01 1.027284488e+01 3.18 9.623606641e+00 9.623606641e+00 3.20 9.008601877e+00 9.008601877e+00 3.22 8.426122085e+00 8.426122085e+00 3.24 7.874521897e+00 7.874521897e+00 3.26 7.352245434e+00 7.352245434e+00 3.28 6.857820635e+00 6.857820635e+00 3.30 6.389853881e+00 6.389853881e+00 3.32 5.947024930e+00 5.947024930e+00 3.34 5.528082149e+00 5.528082149e+00 3.36 5.131838054e+00 5.131838054e+00 3.38 4.757165142e+00 4.757165142e+00 3.40 4.402961968e+00 4.402961968e+00 3.42 4.068209423e+00 4.068209423e+00 3.44 3.751985586e+00 3.751985586e+00 3.46 3.453363171e+00 3.453363171e+00 3.48 3.171368673e+00 3.171368673e+00 3.50 2.905184477e+00 2.905184477e+00 3.52 2.654118897e+00 2.654118897e+00 3.54 2.417329590e+00 2.417329590e+00 3.56 2.194140911e+00 2.194140911e+00 3.58 1.983875717e+00 1.983875717e+00 3.60 1.785861597e+00 1.785861597e+00 3.62 1.599458550e+00 1.599458550e+00 3.64 1.424057506e+00 1.424057506e+00 3.66 1.259078987e+00 1.259078987e+00 3.68 1.103971888e+00 1.103971888e+00 3.70 9.582123618e-01 9.582123618e-01 3.72 8.213027742e-01 8.213027742e-01 3.74 6.927707223e-01 6.927707223e-01 3.76 5.720744884e-01 5.720744884e-01 3.78 4.587198264e-01 4.587198264e-01 3.80 3.525276349e-01 3.525276349e-01 3.82 2.531061023e-01 2.531061023e-01 3.84 1.600583999e-01 1.600583999e-01 3.86 7.306814248e-02 7.306814248e-02 3.88 -8.189840222e-03 -8.189840222e-03 3.90 -8.402561486e-02 -8.402561486e-02 3.92 -1.547308600e-01 -1.547308600e-01 3.94 -2.205799499e-01 -2.205799499e-01 3.96 -2.818310069e-01 -2.818310069e-01 3.98 -3.387269182e-01 -3.387269182e-01 4.00 -3.914963147e-01 -3.914963147e-01 4.02 -4.403545090e-01 -4.403545090e-01 4.04 -4.855043903e-01 -4.855043903e-01 4.06 -5.271372751e-01 -5.271372751e-01 4.08 -5.654337115e-01 -5.654337115e-01 4.10 -6.005642364e-01 -6.005642364e-01 4.12 -6.326900871e-01 -6.326900871e-01 4.14 -6.619638655e-01 -6.619638655e-01 4.16 -6.885301565e-01 -6.885301565e-01 4.18 -7.125261023e-01 -7.125261023e-01 4.20 -7.340819334e-01 -7.340819334e-01 4.22 -7.533214584e-01 -7.533214584e-01 4.24 -7.703625150e-01 -7.703625150e-01 4.26 -7.853173835e-01 -7.853173835e-01 4.28 -7.982931666e-01 -7.982931666e-01 4.30 -8.093921361e-01 -8.093921361e-01 4.32 -8.187255450e-01 -8.187255450e-01 4.34 -8.264708491e-01 -8.264708491e-01 4.36 -8.325981415e-01 -8.325981415e-01 4.38 -8.371967443e-01 -8.371967443e-01 4.40 -8.403520343e-01 -8.403520343e-01 4.42 -8.421456760e-01 -8.421456760e-01 4.44 -8.426558509e-01 -8.426558509e-01 4.46 -8.419574683e-01 -8.419574683e-01 4.48 -8.401223575e-01 -8.401223575e-01 4.50 -8.372666688e-01 -8.372666688e-01 4.52 -8.334166247e-01 -8.334166247e-01 4.54 -8.286173380e-01 -8.286173380e-01 4.56 -8.229317199e-01 -8.229317199e-01 4.58 -8.164200786e-01 -8.164200786e-01 4.60 -8.091402502e-01 -8.091402502e-01 4.62 -8.011477169e-01 -8.011477169e-01 4.64 -7.924957133e-01 -7.924957133e-01 4.66 -7.832353208e-01 -7.832353208e-01 4.68 -7.734155512e-01 -7.734155512e-01 4.70 -7.630834213e-01 -7.630834213e-01 4.72 -7.522840178e-01 -7.522840178e-01 4.74 -7.410605549e-01 -7.410605549e-01 4.76 -7.294544243e-01 -7.294544243e-01 4.78 -7.175052401e-01 -7.175052401e-01 4.80 -7.052508775e-01 -7.052508775e-01 4.82 -6.927275088e-01 -6.927275088e-01 4.84 -6.799696353e-01 -6.799696353e-01 4.86 -6.670101170e-01 -6.670101170e-01 4.88 -6.538802016e-01 -6.538802016e-01 4.90 -6.406095523e-01 -6.406095523e-01 4.92 -6.272262756e-01 -6.272262756e-01 4.94 -6.137569501e-01 -6.137569501e-01 4.96 -6.002266560e-01 -6.002266560e-01 4.98 -5.866590074e-01 -5.866590074e-01 5.00 -5.730761848e-01 -5.730761848e-01 5.02 -5.594989715e-01 -5.594989715e-01 5.04 -5.459467916e-01 -5.459467916e-01 5.06 -5.324377502e-01 -5.324377502e-01 5.08 -5.189886770e-01 -5.189886770e-01 5.10 -5.056151714e-01 -5.056151714e-01 5.12 -4.923316502e-01 -4.923316502e-01 5.14 -4.791513974e-01 -4.791513974e-01 5.16 -4.660866149e-01 -4.660866149e-01 5.18 -4.531484758e-01 -4.531484758e-01 5.20 -4.403471779e-01 -4.403471779e-01 5.22 -4.276919976e-01 -4.276919976e-01 5.24 -4.151913449e-01 -4.151913449e-01 5.26 -4.028528174e-01 -4.028528174e-01 5.28 -3.906832543e-01 -3.906832543e-01 5.30 -3.786887887e-01 -3.786887887e-01 5.32 -3.668748999e-01 -3.668748999e-01 5.34 -3.552464620e-01 -3.552464620e-01 5.36 -3.438077929e-01 -3.438077929e-01 5.38 -3.325626990e-01 -3.325626990e-01 5.40 -3.215145186e-01 -3.215145186e-01 5.42 -3.106661623e-01 -3.106661623e-01 5.44 -3.000201507e-01 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