# 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 = LiNa2Rb # 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 6.257872014e+02 6.257872014e+02 1.22 nan nan 1.24 5.525372206e+02 nan 1.26 5.196017704e+02 nan 1.28 4.888716060e+02 4.888716060e+02 1.30 4.601800359e+02 4.601800359e+02 1.32 4.333703021e+02 4.333703021e+02 1.34 4.082991197e+02 4.082991197e+02 1.36 3.848393832e+02 3.848393832e+02 1.38 3.628709031e+02 3.628709031e+02 1.40 3.422844066e+02 3.422844066e+02 1.42 3.229777010e+02 3.229777010e+02 1.44 3.048620134e+02 3.048620134e+02 1.46 2.878543312e+02 2.878543312e+02 1.48 2.718759782e+02 2.718759782e+02 1.50 2.568557748e+02 2.568557748e+02 1.52 2.427272847e+02 2.427272847e+02 1.54 2.294310440e+02 2.294310440e+02 1.56 2.169121217e+02 2.169121217e+02 1.58 2.051188373e+02 2.051188373e+02 1.60 1.940055964e+02 1.940055964e+02 1.62 1.835277434e+02 1.835277434e+02 1.64 1.736451183e+02 1.736451183e+02 1.66 1.643200875e+02 1.643200875e+02 1.68 1.555170986e+02 1.555170986e+02 1.70 1.472044264e+02 1.472044264e+02 1.72 1.393529536e+02 1.393529536e+02 1.74 1.319354336e+02 1.319354336e+02 1.76 1.249252898e+02 1.249252898e+02 1.78 1.182985826e+02 1.182985826e+02 1.80 1.120331789e+02 1.120331789e+02 1.82 1.061082623e+02 1.061082623e+02 1.84 1.005030077e+02 1.005030077e+02 1.86 9.519977806e+01 9.519977806e+01 1.88 9.018157501e+01 9.018157501e+01 1.90 8.543256578e+01 8.543256578e+01 1.92 8.093740128e+01 8.093740128e+01 1.94 7.668108715e+01 7.668108715e+01 1.96 7.265013322e+01 7.265013322e+01 1.98 6.883207016e+01 6.883207016e+01 2.00 6.521453553e+01 6.521453553e+01 2.02 6.178603883e+01 6.178603883e+01 2.04 5.853532786e+01 5.853532786e+01 2.06 5.545347580e+01 5.545347580e+01 2.08 5.253084924e+01 5.253084924e+01 2.10 4.975789787e+01 4.975789787e+01 2.12 4.712678172e+01 4.712678172e+01 2.14 4.462975106e+01 4.462975106e+01 2.16 4.225913067e+01 4.225913067e+01 2.18 4.000839278e+01 4.000839278e+01 2.20 3.787105740e+01 3.787105740e+01 2.22 3.584108421e+01 3.584108421e+01 2.24 3.391284249e+01 3.391284249e+01 2.26 3.208098016e+01 3.208098016e+01 2.28 3.034072485e+01 3.034072485e+01 2.30 2.868711715e+01 2.868711715e+01 2.32 2.711583390e+01 2.711583390e+01 2.34 2.562356891e+01 2.562356891e+01 2.36 2.420647001e+01 2.420647001e+01 2.38 2.286092366e+01 2.286092366e+01 2.40 2.158352755e+01 2.158352755e+01 2.42 2.037106576e+01 2.037106576e+01 2.44 1.922048685e+01 1.922048685e+01 2.46 1.812888486e+01 1.812888486e+01 2.48 1.709348335e+01 1.709348335e+01 2.50 1.611128212e+01 1.611128212e+01 2.52 1.517973607e+01 1.517973607e+01 2.54 1.429688955e+01 1.429688955e+01 2.56 1.346037491e+01 1.346037491e+01 2.58 1.266787273e+01 1.266787273e+01 2.60 1.191678058e+01 1.191678058e+01 2.62 1.120514506e+01 1.120514506e+01 2.64 1.053122936e+01 1.053122936e+01 2.66 9.893106187e+00 9.893106187e+00 2.68 9.288856063e+00 9.288856063e+00 2.70 8.716651233e+00 8.716651233e+00 2.72 8.174752748e+00 8.174752748e+00 2.74 7.661486496e+00 7.661486496e+00 2.76 7.174968567e+00 7.174968567e+00 2.78 6.714152269e+00 6.714152269e+00 2.80 6.277592074e+00 6.277592074e+00 2.82 5.863876977e+00 5.863876977e+00 2.84 5.471819818e+00 5.471819818e+00 2.86 5.100213443e+00 5.100213443e+00 2.88 4.747922206e+00 4.747922206e+00 2.90 4.413878470e+00 4.413878470e+00 2.92 4.097079214e+00 4.097079214e+00 2.94 3.796582724e+00 3.796582724e+00 2.96 3.511505403e+00 3.511505403e+00 2.98 3.241018682e+00 3.241018682e+00 3.00 2.984346043e+00 2.984346043e+00 3.02 2.740760144e+00 2.740760144e+00 3.04 2.509580037e+00 2.509580037e+00 3.06 2.290168482e+00 2.290168482e+00 3.08 2.081929335e+00 2.081929335e+00 3.10 1.884305024e+00 1.884305024e+00 3.12 1.696774077e+00 1.696774077e+00 3.14 1.518848735e+00 1.518848735e+00 3.16 1.350072622e+00 1.350072622e+00 3.18 1.189999186e+00 1.189999186e+00 3.20 1.038228663e+00 1.038228663e+00 3.22 8.944149631e-01 8.944149631e-01 3.24 7.581543689e-01 7.581543689e-01 3.26 6.291260800e-01 6.291260800e-01 3.28 5.068241284e-01 5.068241284e-01 3.30 3.911448921e-01 3.911448921e-01 3.32 2.819255311e-01 2.819255311e-01 3.34 1.788835908e-01 1.788835908e-01 3.36 8.164428543e-02 8.164428543e-02 3.38 -9.932114525e-03 -9.932114525e-03 3.40 -9.606618042e-02 -9.606618042e-02 3.42 -1.769923916e-01 -1.769923916e-01 3.44 -2.529344131e-01 -2.529344131e-01 3.46 -3.241061966e-01 -3.241061966e-01 3.48 -3.907129253e-01 -3.907129253e-01 3.50 -4.529518142e-01 -4.529518142e-01 3.52 -5.110127747e-01 -5.110127747e-01 3.54 -5.650789576e-01 -5.650789576e-01 3.56 -6.153271853e-01 -6.153271853e-01 3.58 -6.619282890e-01 -6.619282890e-01 3.60 -7.050515002e-01 -7.050515002e-01 3.62 -7.451343396e-01 -7.451343396e-01 3.64 -7.819830954e-01 -7.819830954e-01 3.66 -8.157584890e-01 -8.157584890e-01 3.68 -8.466141870e-01 -8.466141870e-01 3.70 -8.746969532e-01 -8.746969532e-01 3.72 -9.002274756e-01 -9.002274756e-01 3.74 -9.232626801e-01 -9.232626801e-01 3.76 -9.439090195e-01 -9.439090195e-01 3.78 -9.622905182e-01 -9.622905182e-01 3.80 -9.785249556e-01 -9.785249556e-01 3.82 -9.927240888e-01 -9.927240888e-01 3.84 -1.004993875e+00 -1.004993875e+00 3.86 -1.015434701e+00 -1.015434701e+00 3.88 -1.024141614e+00 -1.024141614e+00 3.90 -1.031204562e+00 -1.031204562e+00 3.92 -1.036708644e+00 -1.036708644e+00 3.94 -1.040734364e+00 -1.040734364e+00 3.96 -1.043380528e+00 -1.043380528e+00 3.98 -1.044789495e+00 -1.044789495e+00 4.00 -1.044913587e+00 -1.044913587e+00 4.02 -1.043821212e+00 -1.043821212e+00 4.04 -1.041577031e+00 -1.041577031e+00 4.06 -1.038242269e+00 -1.038242269e+00 4.08 -1.033875030e+00 -1.033875030e+00 4.10 -1.028530580e+00 -1.028530580e+00 4.12 -1.022261634e+00 -1.022261634e+00 4.14 -1.015118613e+00 -1.015118613e+00 4.16 -1.007149887e+00 -1.007149887e+00 4.18 -9.984019948e-01 -9.984019948e-01 4.20 -9.889198453e-01 -9.889198453e-01 4.22 -9.787468962e-01 -9.787468962e-01 4.24 -9.679253090e-01 -9.679253090e-01 4.26 -9.564960835e-01 -9.564960835e-01 4.28 -9.444991705e-01 -9.444991705e-01 4.30 -9.319735644e-01 -9.319735644e-01 4.32 -9.189573761e-01 -9.189573761e-01 4.34 -9.054878885e-01 -9.054878885e-01 4.36 -8.916015944e-01 -8.916015944e-01 4.38 -8.773342207e-01 -8.773342207e-01 4.40 -8.627207387e-01 -8.627207387e-01 4.42 -8.477953630e-01 -8.477953630e-01 4.44 -8.325915410e-01 -8.325915410e-01 4.46 -8.171419334e-01 -8.171419334e-01 4.48 -8.014783894e-01 -8.014783894e-01 4.50 -7.856791422e-01 -7.856791422e-01 4.52 -7.697343671e-01 -7.697343671e-01 4.54 -7.536548202e-01 -7.536548202e-01 4.56 -7.374705799e-01 -7.374705799e-01 4.58 -7.212104922e-01 -7.212104922e-01 4.60 -7.049021622e-01 -7.049021622e-01 4.62 -6.885719470e-01 -6.885719470e-01 4.64 -6.722449485e-01 -6.722449485e-01 4.66 -6.559450094e-01 -6.559450094e-01 4.68 -6.396947098e-01 -6.396947098e-01 4.70 -6.235153680e-01 -6.235153680e-01 4.72 -6.074270434e-01 -6.074270434e-01 4.74 -5.914485423e-01 -5.914485423e-01 4.76 -5.755974283e-01 -5.755974283e-01 4.78 -5.598900358e-01 -5.598900358e-01 4.80 -5.443414867e-01 -5.443414867e-01 4.82 -5.289657121e-01 -5.289657121e-01 4.84 -5.137754765e-01 -5.137754765e-01 4.86 -4.987824069e-01 -4.987824069e-01 4.88 -4.839970247e-01 -4.839970247e-01 4.90 -4.694287811e-01 -4.694287811e-01 4.92 -4.550860957e-01 -4.550860957e-01 4.94 -4.409763979e-01 -4.409763979e-01 4.96 -4.271061712e-01 -4.271061712e-01 4.98 -4.134809988e-01 -4.134809988e-01 5.00 -4.001056120e-01 -4.001056120e-01 5.02 -3.869839391e-01 -3.869839391e-01 5.04 -3.741191562e-01 -3.741191562e-01 5.06 -3.615137376e-01 -3.615137376e-01 5.08 -3.491695074e-01 -3.491695074e-01 5.10 -3.370876900e-01 -3.370876900e-01 5.12 -3.252689604e-01 -3.252689604e-01 5.14 -3.137134935e-01 -3.137134935e-01 5.16 -3.024210121e-01 -3.024210121e-01 5.18 -2.913908328e-01 -2.913908328e-01 5.20 -2.806219109e-01 -2.806219109e-01 5.22 -2.701128817e-01 -2.701128817e-01 5.24 -2.598621008e-01 -2.598621008e-01 5.26 -2.498676809e-01 -2.498676809e-01 5.28 -2.401275257e-01 -2.401275257e-01 5.30 -2.306393617e-01 -2.306393617e-01 5.32 -2.214007664e-01 -2.214007664e-01 5.34 -2.124091938e-01 -2.124091938e-01 5.36 -2.036619967e-01 -2.036619967e-01 5.38 -1.951564463e-01 -1.951564463e-01 5.40 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