# 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 = BrLiRb2 # 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 nan nan 1.30 4.291065045e+06 4.291065045e+06 1.32 nan nan 1.34 nan nan 1.36 2.187664166e+06 2.187664166e+06 1.38 1.758975889e+06 1.758975889e+06 1.40 1.418640898e+06 1.418640898e+06 1.42 1.147569673e+06 1.147569673e+06 1.44 9.309824497e+05 9.309824497e+05 1.46 7.573965192e+05 7.573965192e+05 1.48 6.178590596e+05 6.178590596e+05 1.50 5.053660443e+05 5.053660443e+05 1.52 4.144202716e+05 4.144202716e+05 1.54 3.406926620e+05 3.406926620e+05 1.56 2.807640149e+05 2.807640149e+05 1.58 2.319253259e+05 2.319253259e+05 1.60 1.920236457e+05 1.920236457e+05 1.62 1.593434098e+05 1.593434098e+05 1.64 1.325136502e+05 1.325136502e+05 1.66 1.104354812e+05 1.104354812e+05 1.68 9.222608558e+04 9.222608558e+04 1.70 7.717433133e+04 7.717433133e+04 1.72 6.470575056e+04 6.470575056e+04 1.74 5.435525805e+04 5.435525805e+04 1.76 4.574540910e+04 4.574540910e+04 1.78 3.856921064e+04 3.856921064e+04 1.80 3.257621476e+04 3.257621476e+04 1.82 2.756179264e+04 2.756179264e+04 1.84 2.335834984e+04 2.335834984e+04 1.86 1.982834580e+04 1.982834580e+04 1.88 1.685866927e+04 1.685866927e+04 1.90 1.435602194e+04 1.435602194e+04 1.92 1.224339768e+04 1.224339768e+04 1.94 1.045707603e+04 1.045707603e+04 1.96 8.944230751e+03 8.944230751e+03 1.98 7.660989934e+03 7.660989934e+03 2.00 6.570828932e+03 6.570828932e+03 2.02 5.643305900e+03 5.643305900e+03 2.04 4.853002341e+03 4.853002341e+03 2.06 4.178654679e+03 4.178654679e+03 2.08 3.602445318e+03 3.602445318e+03 2.10 3.109429456e+03 3.109429456e+03 2.12 2.687038430e+03 2.687038430e+03 2.14 2.324668638e+03 2.324668638e+03 2.16 2.013393879e+03 2.013393879e+03 2.18 1.745676218e+03 1.745676218e+03 2.20 1.515140043e+03 1.515140043e+03 2.22 1.316385008e+03 1.316385008e+03 2.24 1.144829851e+03 1.144829851e+03 2.26 9.965879811e+02 9.965879811e+02 2.28 8.683496946e+02 8.683496946e+02 2.30 7.572899055e+02 7.572899055e+02 2.32 6.610050459e+02 6.610050459e+02 2.34 5.774427200e+02 5.774427200e+02 2.36 5.048481079e+02 5.048481079e+02 2.38 4.417187681e+02 4.417187681e+02 2.40 3.867670994e+02 3.867670994e+02 2.42 3.388889093e+02 3.388889093e+02 2.44 2.971349026e+02 2.971349026e+02 2.46 2.606901042e+02 2.606901042e+02 2.48 2.288518679e+02 2.288518679e+02 2.50 2.010127747e+02 2.010127747e+02 2.52 1.766501956e+02 1.766501956e+02 2.54 1.553127255e+02 1.553127255e+02 2.56 1.366100004e+02 1.366100004e+02 2.58 1.202041531e+02 1.202041531e+02 2.60 1.058022170e+02 1.058022170e+02 2.62 9.315041910e+01 9.315041910e+01 2.64 8.202850383e+01 8.202850383e+01 2.66 7.224490821e+01 7.224490821e+01 2.68 6.363271110e+01 6.363271110e+01 2.70 5.604734657e+01 5.604734657e+01 2.72 4.936265507e+01 4.936265507e+01 2.74 4.346975152e+01 4.346975152e+01 2.76 3.827046941e+01 3.827046941e+01 2.78 3.368055932e+01 3.368055932e+01 2.80 2.962649876e+01 2.962649876e+01 2.82 2.604399745e+01 2.604399745e+01 2.84 2.287668020e+01 2.287668020e+01 2.86 2.007496957e+01 2.007496957e+01 2.88 1.759591742e+01 1.759591742e+01 2.90 1.540133060e+01 1.540133060e+01 2.92 1.345806100e+01 1.345806100e+01 2.94 1.173674823e+01 1.173674823e+01 2.96 1.021157182e+01 1.021157182e+01 2.98 8.859785796e+00 8.859785796e+00 3.00 7.661374424e+00 7.661374424e+00 3.02 6.598777082e+00 6.598777082e+00 3.04 5.656456332e+00 5.656456332e+00 3.06 4.820712231e+00 4.820712231e+00 3.08 4.079429805e+00 4.079429805e+00 3.10 3.422093943e+00 3.422093943e+00 3.12 2.839353359e+00 2.839353359e+00 3.14 2.322635993e+00 2.322635993e+00 3.16 1.864627262e+00 1.864627262e+00 3.18 1.458791281e+00 1.458791281e+00 3.20 1.099384834e+00 1.099384834e+00 3.22 7.813815135e-01 7.813815135e-01 3.24 5.002717517e-01 5.002717517e-01 3.26 2.520581446e-01 2.520581446e-01 3.28 3.319439134e-02 3.319439134e-02 3.30 -1.594684515e-01 -1.594684515e-01 3.32 -3.287292607e-01 -3.287292607e-01 3.34 -4.770784385e-01 -4.770784385e-01 3.36 -6.067344692e-01 -6.067344692e-01 3.38 -7.196590417e-01 -7.196590417e-01 3.40 -8.176391269e-01 -8.176391269e-01 3.42 -9.022548854e-01 -9.022548854e-01 3.44 -9.749206639e-01 -9.749206639e-01 3.46 -1.036904519e+00 -1.036904519e+00 3.48 -1.089344768e+00 -1.089344768e+00 3.50 -1.133419840e+00 -1.133419840e+00 3.52 -1.170072533e+00 -1.170072533e+00 3.54 -1.199876269e+00 -1.199876269e+00 3.56 -1.223592234e+00 -1.223592234e+00 3.58 -1.241905956e+00 -1.241905956e+00 3.60 -1.255435048e+00 -1.255435048e+00 3.62 -1.264735115e+00 -1.264735115e+00 3.64 -1.270306856e+00 -1.270306856e+00 3.66 -1.272600889e+00 -1.272600889e+00 3.68 -1.272112926e+00 -1.272112926e+00 3.70 -1.269082809e+00 -1.269082809e+00 3.72 -1.263927564e+00 -1.263927564e+00 3.74 -1.256886006e+00 -1.256886006e+00 3.76 -1.248188946e+00 -1.248188946e+00 3.78 -1.238074215e+00 -1.238074215e+00 3.80 -1.226753077e+00 -1.226753077e+00 3.82 -1.214412648e+00 -1.214412648e+00 3.84 -1.201218123e+00 -1.201218123e+00 3.86 -1.187314823e+00 -1.187314823e+00 3.88 -1.172830097e+00 -1.172830097e+00 3.90 -1.157875077e+00 -1.157875077e+00 3.92 -1.142546302e+00 -1.142546302e+00 3.94 -1.126927228e+00 -1.126927228e+00 3.96 -1.111089158e+00 -1.111089158e+00 3.98 -1.095093237e+00 -1.095093237e+00 4.00 -1.078992452e+00 -1.078992452e+00 4.02 -1.062830768e+00 -1.062830768e+00 4.04 -1.046644926e+00 -1.046644926e+00 4.06 -1.030465169e+00 -1.030465169e+00 4.08 -1.014317194e+00 -1.014317194e+00 4.10 -9.982214956e-01 -9.982214956e-01 4.12 -9.821946471e-01 -9.821946471e-01 4.14 -9.662708436e-01 -9.662708436e-01 4.16 -9.504355396e-01 -9.504355396e-01 4.18 -9.346964237e-01 -9.346964237e-01 4.20 -9.190598283e-01 -9.190598283e-01 4.22 -9.036099066e-01 -9.036099066e-01 4.24 -8.882777345e-01 -8.882777345e-01 4.26 -8.730382523e-01 -8.730382523e-01 4.28 -8.578959233e-01 -8.578959233e-01 4.30 -8.428539345e-01 -8.428539345e-01 4.32 -8.279144121e-01 -8.279144121e-01 4.34 -8.130785288e-01 -8.130785288e-01 4.36 -7.983468755e-01 -7.983468755e-01 4.38 -7.837194211e-01 -7.837194211e-01 4.40 -7.691956231e-01 -7.691956231e-01 4.42 -7.547745520e-01 -7.547745520e-01 4.44 -7.404549694e-01 -7.404549694e-01 4.46 -7.262353928e-01 -7.262353928e-01 4.48 -7.121141524e-01 -7.121141524e-01 4.50 -6.981838910e-01 -6.981838910e-01 4.52 -6.843627915e-01 -6.843627915e-01 4.54 -6.706119649e-01 -6.706119649e-01 4.56 -6.569330430e-01 -6.569330430e-01 4.58 -6.433271779e-01 -6.433271779e-01 4.60 -6.297951293e-01 -6.297951293e-01 4.62 -6.163373499e-01 -6.163373499e-01 4.64 -6.029540663e-01 -6.029540663e-01 4.66 -5.896453567e-01 -5.896453567e-01 4.68 -5.764112249e-01 -5.764112249e-01 4.70 -5.632516699e-01 -5.632516699e-01 4.72 -5.501667517e-01 -5.501667517e-01 4.74 -5.371566522e-01 -5.371566522e-01 4.76 -5.242204381e-01 -5.242204381e-01 4.78 -5.113581090e-01 -5.113581090e-01 4.80 -4.985728523e-01 -4.985728523e-01 4.82 -4.858657984e-01 -4.858657984e-01 4.84 -4.732384313e-01 -4.732384313e-01 4.86 -4.606912369e-01 -4.606912369e-01 4.88 -4.482273097e-01 -4.482273097e-01 4.90 -4.358501707e-01 -4.358501707e-01 4.92 -4.235629058e-01 -4.235629058e-01 4.94 -4.113690329e-01 -4.113690329e-01 4.96 -3.992722822e-01 -3.992722822e-01 4.98 -3.872772031e-01 -3.872772031e-01 5.00 -3.753886298e-01 -3.753886298e-01 5.02 -3.636117151e-01 -3.636117151e-01 5.04 -3.519519699e-01 -3.519519699e-01 5.06 -3.404152320e-01 -3.404152320e-01 5.08 -3.290076306e-01 -3.290076306e-01 5.10 -3.177355472e-01 -3.177355472e-01 5.12 -3.066055719e-01 -3.066055719e-01 5.14 -2.956244580e-01 -2.956244580e-01 5.16 -2.847990726e-01 -2.847990726e-01 5.18 -2.741363472e-01 -2.741363472e-01 5.20 -2.636432251e-01 -2.636432251e-01 5.22 -2.533266095e-01 -2.533266095e-01 5.24 -2.431933107e-01 -2.431933107e-01 5.26 -2.332499946e-01 -2.332499946e-01 5.28 -2.235031312e-01 -2.235031312e-01 5.30 -2.139589456e-01 -2.139589456e-01 5.32 -2.046235894e-01 -2.046235894e-01 5.34 -1.955027772e-01 -1.955027772e-01 5.36 -1.866012905e-01 -1.866012905e-01 5.38 -1.779239439e-01 -1.779239439e-01 5.40 -1.694751000e-01 -1.694751000e-01 5.42 -1.612586393e-01 -1.612586393e-01 5.44 -1.532779342e-01 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-2.698158141e-02 -2.698158141e-02 5.98 -2.479586631e-02 -2.479586631e-02 6.00 -2.275075814e-02 -2.275075814e-02