# 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 = Br2ClCs # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 3.122711954e+05 3.122711954e+05 1.42 nan nan 1.44 2.189077929e+05 2.189077929e+05 1.46 1.839372431e+05 1.839372431e+05 1.48 1.549058156e+05 1.549058156e+05 1.50 1.307454535e+05 1.307454535e+05 1.52 1.105907628e+05 1.105907628e+05 1.54 9.373868773e+04 9.373868773e+04 1.56 7.961631704e+04 7.961631704e+04 1.58 6.775532042e+04 6.775532042e+04 1.60 5.777223539e+04 5.777223539e+04 1.62 4.935233115e+04 4.935233115e+04 1.64 4.223629534e+04 4.223629534e+04 1.66 3.621039347e+04 3.621039347e+04 1.68 3.109785308e+04 3.109785308e+04 1.70 2.675204201e+04 2.675204201e+04 1.72 2.305114732e+04 2.305114732e+04 1.74 1.989394974e+04 1.989394974e+04 1.76 1.719588407e+04 1.719588407e+04 1.78 1.488616346e+04 1.488616346e+04 1.80 1.290568222e+04 1.290568222e+04 1.82 1.120478977e+04 1.120478977e+04 1.84 9.741715039e+03 9.741715039e+03 1.86 8.481213506e+03 8.481213506e+03 1.88 7.393613768e+03 7.393613768e+03 1.90 6.453867444e+03 6.453867444e+03 1.92 5.640711462e+03 5.640711462e+03 1.94 4.936105815e+03 4.936105815e+03 1.96 4.324690692e+03 4.324690692e+03 1.98 3.793420590e+03 3.793420590e+03 2.00 3.331220534e+03 3.331220534e+03 2.02 2.928606508e+03 2.928606508e+03 2.04 2.577459695e+03 2.577459695e+03 2.06 2.270820570e+03 2.270820570e+03 2.08 2.002715156e+03 2.002715156e+03 2.10 1.768046068e+03 1.768046068e+03 2.12 1.562406564e+03 1.562406564e+03 2.14 1.382004556e+03 1.382004556e+03 2.16 1.223569203e+03 1.223569203e+03 2.18 1.084276586e+03 1.084276586e+03 2.20 9.616764108e+02 9.616764108e+02 2.22 8.536519919e+02 8.536519919e+02 2.24 7.583892262e+02 7.583892262e+02 2.26 6.742905719e+02 6.742905719e+02 2.28 5.999832390e+02 5.999832390e+02 2.30 5.342648919e+02 5.342648919e+02 2.32 4.760885137e+02 4.760885137e+02 2.34 4.245407635e+02 4.245407635e+02 2.36 3.788232978e+02 3.788232978e+02 2.38 3.382352051e+02 3.382352051e+02 2.40 3.021792520e+02 3.021792520e+02 2.42 2.701222704e+02 2.701222704e+02 2.44 2.415956266e+02 2.415956266e+02 2.46 2.161884310e+02 2.161884310e+02 2.48 1.935452955e+02 1.935452955e+02 2.50 1.733500304e+02 1.733500304e+02 2.52 1.553249084e+02 1.553249084e+02 2.54 1.392252201e+02 1.392252201e+02 2.56 1.248354824e+02 1.248354824e+02 2.58 1.119637444e+02 1.119637444e+02 2.60 1.004428666e+02 1.004428666e+02 2.62 9.012592752e+01 9.012592752e+01 2.64 8.088166265e+01 8.088166265e+01 2.66 7.259364448e+01 7.259364448e+01 2.68 6.515740499e+01 6.515740499e+01 2.70 5.848246006e+01 5.848246006e+01 2.72 5.248783381e+01 5.248783381e+01 2.74 4.710323973e+01 4.710323973e+01 2.76 4.226455081e+01 4.226455081e+01 2.78 3.791450473e+01 3.791450473e+01 2.80 3.400179001e+01 3.400179001e+01 2.82 3.048125276e+01 3.048125276e+01 2.84 2.731266667e+01 2.731266667e+01 2.86 2.445756373e+01 2.445756373e+01 2.88 2.188517605e+01 2.188517605e+01 2.90 1.956784198e+01 1.956784198e+01 2.92 1.747959067e+01 1.747959067e+01 2.94 1.559717263e+01 1.559717263e+01 2.96 1.389976594e+01 1.389976594e+01 2.98 1.236866576e+01 1.236866576e+01 3.00 1.098705171e+01 1.098705171e+01 3.02 9.740162884e+00 9.740162884e+00 3.04 8.614571226e+00 8.614571226e+00 3.06 7.598266965e+00 7.598266965e+00 3.08 6.680387811e+00 6.680387811e+00 3.10 5.851261780e+00 5.851261780e+00 3.12 5.102220720e+00 5.102220720e+00 3.14 4.425494398e+00 4.425494398e+00 3.16 3.814115576e+00 3.814115576e+00 3.18 3.261834302e+00 3.261834302e+00 3.20 2.763040538e+00 2.763040538e+00 3.22 2.312694386e+00 2.312694386e+00 3.24 1.906263290e+00 1.906263290e+00 3.26 1.538678043e+00 1.538678043e+00 3.28 1.207202207e+00 1.207202207e+00 3.30 9.087473667e-01 9.087473667e-01 3.32 6.402824676e-01 6.402824676e-01 3.34 3.990380510e-01 3.990380510e-01 3.36 1.825163833e-01 1.825163833e-01 3.38 -1.154714184e-02 -1.154714184e-02 3.40 -1.852312531e-01 -1.852312531e-01 3.42 -3.404243466e-01 -3.404243466e-01 3.44 -4.789382273e-01 -4.789382273e-01 3.46 -6.023655340e-01 -6.023655340e-01 3.48 -7.119931112e-01 -7.119931112e-01 3.50 -8.091465580e-01 -8.091465580e-01 3.52 -8.955107309e-01 -8.955107309e-01 3.54 -9.718904837e-01 -9.718904837e-01 3.56 -1.038941377e+00 -1.038941377e+00 3.58 -1.097611491e+00 -1.097611491e+00 3.60 -1.148757568e+00 -1.148757568e+00 3.62 -1.193299621e+00 -1.193299621e+00 3.64 -1.231944879e+00 -1.231944879e+00 3.66 -1.265103953e+00 -1.265103953e+00 3.68 -1.293412084e+00 -1.293412084e+00 3.70 -1.317309170e+00 -1.317309170e+00 3.72 -1.337225142e+00 -1.337225142e+00 3.74 -1.353562532e+00 -1.353562532e+00 3.76 -1.366678877e+00 -1.366678877e+00 3.78 -1.376891392e+00 -1.376891392e+00 3.80 -1.384481336e+00 -1.384481336e+00 3.82 -1.389698076e+00 -1.389698076e+00 3.84 -1.392790267e+00 -1.392790267e+00 3.86 -1.393922787e+00 -1.393922787e+00 3.88 -1.393449386e+00 -1.393449386e+00 3.90 -1.391361006e+00 -1.391361006e+00 3.92 -1.387752254e+00 -1.387752254e+00 3.94 -1.382753353e+00 -1.382753353e+00 3.96 -1.376481654e+00 -1.376481654e+00 3.98 -1.369043455e+00 -1.369043455e+00 4.00 -1.360533489e+00 -1.360533489e+00 4.02 -1.351035852e+00 -1.351035852e+00 4.04 -1.340869907e+00 -1.340869907e+00 4.06 -1.329859862e+00 -1.329859862e+00 4.08 -1.318045366e+00 -1.318045366e+00 4.10 -1.305499614e+00 -1.305499614e+00 4.12 -1.292289851e+00 -1.292289851e+00 4.14 -1.278477957e+00 -1.278477957e+00 4.16 -1.264120966e+00 -1.264120966e+00 4.18 -1.249271510e+00 -1.249271510e+00 4.20 -1.233978215e+00 -1.233978215e+00 4.22 -1.218445178e+00 -1.218445178e+00 4.24 -1.202569856e+00 -1.202569856e+00 4.26 -1.186336702e+00 -1.186336702e+00 4.28 -1.169788274e+00 -1.169788274e+00 4.30 -1.152963491e+00 -1.152963491e+00 4.32 -1.135897963e+00 -1.135897963e+00 4.34 -1.118624300e+00 -1.118624300e+00 4.36 -1.101172388e+00 -1.101172388e+00 4.38 -1.083569664e+00 -1.083569664e+00 4.40 -1.065841356e+00 -1.065841356e+00 4.42 -1.048010711e+00 -1.048010711e+00 4.44 -1.030099205e+00 -1.030099205e+00 4.46 -1.012126734e+00 -1.012126734e+00 4.48 -9.941117930e-01 -9.941117930e-01 4.50 -9.760716280e-01 -9.760716280e-01 4.52 -9.580223844e-01 -9.580223844e-01 4.54 -9.399792320e-01 -9.399792320e-01 4.56 -9.219564770e-01 -9.219564770e-01 4.58 -9.039676596e-01 -9.039676596e-01 4.60 -8.860256367e-01 -8.860256367e-01 4.62 -8.681425398e-01 -8.681425398e-01 4.64 -8.503291205e-01 -8.503291205e-01 4.66 -8.325972349e-01 -8.325972349e-01 4.68 -8.149594995e-01 -8.149594995e-01 4.70 -7.974249895e-01 -7.974249895e-01 4.72 -7.800027014e-01 -7.800027014e-01 4.74 -7.627020595e-01 -7.627020595e-01 4.76 -7.455315369e-01 -7.455315369e-01 4.78 -7.284994114e-01 -7.284994114e-01 4.80 -7.116146176e-01 -7.116146176e-01 4.82 -6.948846921e-01 -6.948846921e-01 4.84 -6.783166684e-01 -6.783166684e-01 4.86 -6.619170583e-01 -6.619170583e-01 4.88 -6.456918339e-01 -6.456918339e-01 4.90 -6.296464109e-01 -6.296464109e-01 4.92 -6.137856348e-01 -6.137856348e-01 4.94 -5.981137714e-01 -5.981137714e-01 4.96 -5.826345013e-01 -5.826345013e-01 4.98 -5.673509203e-01 -5.673509203e-01 5.00 -5.522655455e-01 -5.522655455e-01 5.02 -5.373803289e-01 -5.373803289e-01 5.04 -5.226966765e-01 -5.226966765e-01 5.06 -5.082154748e-01 -5.082154748e-01 5.08 -4.939381835e-01 -4.939381835e-01 5.10 -4.798778283e-01 -4.798778283e-01 5.12 -4.660175799e-01 -4.660175799e-01 5.14 -4.523568888e-01 -4.523568888e-01 5.16 -4.388948906e-01 -4.388948906e-01 5.18 -4.256469128e-01 -4.256469128e-01 5.20 -4.126330019e-01 -4.126330019e-01 5.22 -3.998059513e-01 -3.998059513e-01 5.24 -3.871652083e-01 -3.871652083e-01 5.26 -3.747101358e-01 -3.747101358e-01 5.28 -3.624400848e-01 -3.624400848e-01 5.30 -3.503544627e-01 -3.503544627e-01 5.32 -3.384527972e-01 -3.384527972e-01 5.34 -3.267347950e-01 -3.267347950e-01 5.36 -3.152003934e-01 -3.152003934e-01 5.38 -3.038498051e-01 -3.038498051e-01 5.40 -2.926835543e-01 -2.926835543e-01 5.42 -2.817025048e-01 -2.817025048e-01 5.44 -2.709078786e-01 -2.709078786e-01 5.46 -2.603012656e-01 -2.603012656e-01 5.48 -2.498846241e-01 -2.498846241e-01 5.50 -2.396602713e-01 -2.396602713e-01 5.52 -2.296308661e-01 -2.296308661e-01 5.54 -2.197993826e-01 -2.197993826e-01 5.56 -2.101690762e-01 -2.101690762e-01 5.58 -2.007434423e-01 -2.007434423e-01 5.60 -1.915261685e-01 -1.915261685e-01 5.62 -1.825210823e-01 -1.825210823e-01 5.64 -1.737320934e-01 -1.737320934e-01 5.66 -1.651631335e-01 -1.651631335e-01 5.68 -1.568180936e-01 -1.568180936e-01 5.70 -1.487007605e-01 -1.487007605e-01 5.72 -1.408147531e-01 -1.408147531e-01 5.74 -1.331634599e-01 -1.331634599e-01 5.76 -1.257499795e-01 -1.257499795e-01 5.78 -1.185770630e-01 -1.185770630e-01 5.80 -1.116470616e-01 -1.116470616e-01 5.82 -1.049618783e-01 -1.049618783e-01 5.84 -9.852292570e-02 -9.852292570e-02 5.86 -9.233108972e-02 -9.233108972e-02 5.88 -8.638669970e-02 -8.638669970e-02 5.90 -8.068950562e-02 -8.068950562e-02 5.92 -7.523866230e-02 -7.523866230e-02 5.94 -7.003282649e-02 -7.003282649e-02 5.96 -6.512187531e-02 -6.512187531e-02 5.98 -6.046828441e-02 -6.046828441e-02 6.00 -5.604061795e-02 -5.604061795e-02