# 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 = CsIdNa2 # 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 2024-11-27 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 6.485177796e+04 6.485177796e+04 1.42 5.437217218e+04 5.437217218e+04 1.44 4.569755552e+04 4.569755552e+04 1.46 3.849823887e+04 3.849823887e+04 1.48 3.250818533e+04 3.250818533e+04 1.50 2.751192576e+04 2.751192576e+04 1.52 2.333455578e+04 2.333455578e+04 1.54 1.983366967e+04 1.983366967e+04 1.56 1.689306344e+04 1.689306344e+04 1.58 1.441755527e+04 1.441755527e+04 1.60 1.232913238e+04 1.232913238e+04 1.62 1.056353177e+04 1.056353177e+04 1.64 9.067778711e+03 9.067778711e+03 1.66 7.798089968e+03 7.798089968e+03 1.68 6.718146107e+03 6.718146107e+03 1.70 5.797864371e+03 5.797864371e+03 1.72 5.012178890e+03 5.012178890e+03 1.74 4.340157667e+03 4.340157667e+03 1.76 3.764343921e+03 3.764343921e+03 1.78 3.270109729e+03 3.270109729e+03 1.80 2.845161220e+03 2.845161220e+03 1.82 2.479175336e+03 2.479175336e+03 1.84 2.163462938e+03 2.163462938e+03 1.86 1.890681389e+03 1.890681389e+03 1.88 1.654621547e+03 1.654621547e+03 1.90 1.450026523e+03 1.450026523e+03 1.92 1.272429253e+03 1.272429253e+03 1.94 1.118043181e+03 1.118043181e+03 1.96 9.836323055e+02 9.836323055e+02 1.98 8.664458370e+02 8.664458370e+02 2.00 7.641426347e+02 7.641426347e+02 2.02 6.747084457e+02 6.747084457e+02 2.04 5.964199365e+02 5.964199365e+02 2.06 5.277951607e+02 5.277951607e+02 2.08 4.675616102e+02 4.675616102e+02 2.10 4.146287376e+02 4.146287376e+02 2.12 3.680514861e+02 3.680514861e+02 2.14 3.270190464e+02 3.270190464e+02 2.16 2.908272352e+02 2.908272352e+02 2.18 2.588628276e+02 2.588628276e+02 2.20 2.305990035e+02 2.305990035e+02 2.22 2.055824528e+02 2.055824528e+02 2.24 1.834144849e+02 1.834144849e+02 2.26 1.637490795e+02 1.637490795e+02 2.28 1.462851000e+02 1.462851000e+02 2.30 1.307592722e+02 1.307592722e+02 2.32 1.169423843e+02 1.169423843e+02 2.34 1.046339093e+02 1.046339093e+02 2.36 9.365829969e+01 9.365829969e+01 2.38 8.386179039e+01 8.386179039e+01 2.40 7.510956770e+01 7.510956770e+01 2.42 6.728326537e+01 6.728326537e+01 2.44 6.027883313e+01 6.027883313e+01 2.46 5.400469499e+01 5.400469499e+01 2.48 4.838017556e+01 4.838017556e+01 2.50 4.333259643e+01 4.333259643e+01 2.52 3.880039800e+01 3.880039800e+01 2.54 3.472826636e+01 3.472826636e+01 2.56 3.106710860e+01 3.106710860e+01 2.58 2.777292052e+01 2.777292052e+01 2.60 2.480715112e+01 2.480715112e+01 2.62 2.213554212e+01 2.213554212e+01 2.64 1.972765370e+01 1.972765370e+01 2.66 1.755619650e+01 1.755619650e+01 2.68 1.559700675e+01 1.559700675e+01 2.70 1.382838948e+01 1.382838948e+01 2.72 1.223011173e+01 1.223011173e+01 2.74 1.078620782e+01 1.078620782e+01 2.76 9.481293677e+00 9.481293677e+00 2.78 8.301620441e+00 8.301620441e+00 2.80 7.234884172e+00 7.234884172e+00 2.82 6.269871363e+00 6.269871363e+00 2.84 5.396817435e+00 5.396817435e+00 2.86 4.607129388e+00 4.607129388e+00 2.88 3.893009242e+00 3.893009242e+00 2.90 3.247182235e+00 3.247182235e+00 2.92 2.663137718e+00 2.663137718e+00 2.94 2.134351031e+00 2.134351031e+00 2.96 1.656611999e+00 1.656611999e+00 2.98 1.225342337e+00 1.225342337e+00 3.00 8.356176150e-01 8.356176150e-01 3.02 4.842983836e-01 4.842983836e-01 3.04 1.680465948e-01 1.680465948e-01 3.06 -1.162856747e-01 -1.162856747e-01 3.08 -3.715505732e-01 -3.715505732e-01 3.10 -6.003347733e-01 -6.003347733e-01 3.12 -8.049862452e-01 -8.049862452e-01 3.14 -9.876379284e-01 -9.876379284e-01 3.16 -1.150228687e+00 -1.150228687e+00 3.18 -1.294557359e+00 -1.294557359e+00 3.20 -1.422226138e+00 -1.422226138e+00 3.22 -1.534640710e+00 -1.534640710e+00 3.24 -1.633184016e+00 -1.633184016e+00 3.26 -1.719057805e+00 -1.719057805e+00 3.28 -1.793310590e+00 -1.793310590e+00 3.30 -1.856950988e+00 -1.856950988e+00 3.32 -1.910954596e+00 -1.910954596e+00 3.34 -1.956265677e+00 -1.956265677e+00 3.36 -1.993423259e+00 -1.993423259e+00 3.38 -2.023132864e+00 -2.023132864e+00 3.40 -2.046036461e+00 -2.046036461e+00 3.42 -2.062718778e+00 -2.062718778e+00 3.44 -2.073713094e+00 -2.073713094e+00 3.46 -2.079506767e+00 -2.079506767e+00 3.48 -2.080607469e+00 -2.080607469e+00 3.50 -2.077393294e+00 -2.077393294e+00 3.52 -2.070187900e+00 -2.070187900e+00 3.54 -2.059345450e+00 -2.059345450e+00 3.56 -2.045190016e+00 -2.045190016e+00 3.58 -2.028020111e+00 -2.028020111e+00 3.60 -2.008113318e+00 -2.008113318e+00 3.62 -1.985728466e+00 -1.985728466e+00 3.64 -1.961116806e+00 -1.961116806e+00 3.66 -1.934502293e+00 -1.934502293e+00 3.68 -1.906087853e+00 -1.906087853e+00 3.70 -1.876073791e+00 -1.876073791e+00 3.72 -1.844648068e+00 -1.844648068e+00 3.74 -1.811987948e+00 -1.811987948e+00 3.76 -1.778259995e+00 -1.778259995e+00 3.78 -1.743620376e+00 -1.743620376e+00 3.80 -1.708215457e+00 -1.708215457e+00 3.82 -1.672182127e+00 -1.672182127e+00 3.84 -1.635675480e+00 -1.635675480e+00 3.86 -1.598782596e+00 -1.598782596e+00 3.88 -1.561610782e+00 -1.561610782e+00 3.90 -1.524262894e+00 -1.524262894e+00 3.92 -1.486833221e+00 -1.486833221e+00 3.94 -1.449405565e+00 -1.449405565e+00 3.96 -1.412083062e+00 -1.412083062e+00 3.98 -1.375006782e+00 -1.375006782e+00 4.00 -1.338124107e+00 -1.338124107e+00 4.02 -1.301560460e+00 -1.301560460e+00 4.04 -1.265301606e+00 -1.265301606e+00 4.06 -1.229386752e+00 -1.229386752e+00 4.08 -1.193858568e+00 -1.193858568e+00 4.10 -1.158754315e+00 -1.158754315e+00 4.12 -1.124106359e+00 -1.124106359e+00 4.14 -1.089942676e+00 -1.089942676e+00 4.16 -1.056287324e+00 -1.056287324e+00 4.18 -1.023160902e+00 -1.023160902e+00 4.20 -9.905809651e-01 -9.905809651e-01 4.22 -9.585624189e-01 -9.585624189e-01 4.24 -9.271178627e-01 -9.271178627e-01 4.26 -8.962579025e-01 -8.962579025e-01 4.28 -8.659914227e-01 -8.659914227e-01 4.30 -8.363258189e-01 -8.363258189e-01 4.32 -8.072671943e-01 -8.072671943e-01 4.34 -7.788205225e-01 -7.788205225e-01 4.36 -7.509897775e-01 -7.509897775e-01 4.38 -7.237780366e-01 -7.237780366e-01 4.40 -6.971875585e-01 -6.971875585e-01 4.42 -6.712198406e-01 -6.712198406e-01 4.44 -6.458756598e-01 -6.458756598e-01 4.46 -6.211550995e-01 -6.211550995e-01 4.48 -5.970575667e-01 -5.970575667e-01 4.50 -5.736685069e-01 -5.736685069e-01 4.52 -5.509111488e-01 -5.509111488e-01 4.54 -5.287493014e-01 -5.287493014e-01 4.56 -5.071832890e-01 -5.071832890e-01 4.58 -4.862215449e-01 -4.862215449e-01 4.60 -4.658523716e-01 -4.658523716e-01 4.62 -4.460727784e-01 -4.460727784e-01 4.64 -4.268790925e-01 -4.268790925e-01 4.66 -4.082666452e-01 -4.082666452e-01 4.68 -3.902294982e-01 -3.902294982e-01 4.70 -3.727620457e-01 -3.727620457e-01 4.72 -3.558573291e-01 -3.558573291e-01 4.74 -3.395077464e-01 -3.395077464e-01 4.76 -3.237051185e-01 -3.237051185e-01 4.78 -3.084407538e-01 -3.084407538e-01 4.80 -2.937055096e-01 -2.937055096e-01 4.82 -2.794898511e-01 -2.794898511e-01 4.84 -2.657839071e-01 -2.657839071e-01 4.86 -2.525775226e-01 -2.525775226e-01 4.88 -2.398603083e-01 -2.398603083e-01 4.90 -2.276216862e-01 -2.276216862e-01 4.92 -2.158509322e-01 -2.158509322e-01 4.94 -2.045372144e-01 -2.045372144e-01 4.96 -1.936692004e-01 -1.936692004e-01 4.98 -1.832345391e-01 -1.832345391e-01 5.00 -1.732243791e-01 -1.732243791e-01 5.02 -1.636277509e-01 -1.636277509e-01 5.04 -1.544337212e-01 -1.544337212e-01 5.06 -1.456314111e-01 -1.456314111e-01 5.08 -1.372100119e-01 -1.372100119e-01 5.10 -1.291587987e-01 -1.291587987e-01 5.12 -1.214671411e-01 -1.214671411e-01 5.14 -1.141245120e-01 -1.141245120e-01 5.16 -1.071204946e-01 -1.071204946e-01 5.18 -1.004454394e-01 -1.004454394e-01 5.20 -9.408870114e-02 -9.408870114e-02 5.22 -8.803985939e-02 -8.803985939e-02 5.24 -8.228900441e-02 -8.228900441e-02 5.26 -7.682635020e-02 -7.682635020e-02 5.28 -7.164223577e-02 -7.164223577e-02 5.30 -6.672712619e-02 -6.672712619e-02 5.32 -6.207161361e-02 -6.207161361e-02 5.34 -5.766641827e-02 -5.766641827e-02 5.36 -5.350238973e-02 -5.350238973e-02 5.38 -4.957050836e-02 -4.957050836e-02 5.40 -4.586188727e-02 -4.586188727e-02 5.42 -4.236777452e-02 -4.236777452e-02 5.44 -3.907955595e-02 -3.907955595e-02 5.46 -3.598875830e-02 -3.598875830e-02 5.48 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