# 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 = Cs2LiRb # 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 3.080621590e+03 nan 1.28 2.879698620e+03 2.879698620e+03 1.30 2.693132514e+03 2.693132514e+03 1.32 2.519776290e+03 2.519776290e+03 1.34 2.358587025e+03 2.358587025e+03 1.36 2.208613350e+03 2.208613350e+03 1.38 2.068986975e+03 2.068986975e+03 1.40 1.938915387e+03 1.938915387e+03 1.42 1.817672380e+03 1.817672380e+03 1.44 1.704597218e+03 1.704597218e+03 1.46 1.599081893e+03 1.599081893e+03 1.48 1.500569815e+03 1.500569815e+03 1.50 1.408548849e+03 1.408548849e+03 1.52 1.322549163e+03 1.322549163e+03 1.54 1.242139721e+03 1.242139721e+03 1.56 1.166923841e+03 1.166923841e+03 1.58 1.096536150e+03 1.096536150e+03 1.60 1.030639361e+03 1.030639361e+03 1.62 9.689218886e+02 9.689218886e+02 1.64 9.110966594e+02 9.110966594e+02 1.66 8.568983891e+02 8.568983891e+02 1.68 8.060822768e+02 8.060822768e+02 1.70 7.584214945e+02 7.584214945e+02 1.72 7.137052171e+02 7.137052171e+02 1.74 6.717391432e+02 6.717391432e+02 1.76 6.323419955e+02 6.323419955e+02 1.78 5.953464240e+02 5.953464240e+02 1.80 5.605965127e+02 5.605965127e+02 1.82 5.279464790e+02 5.279464790e+02 1.84 4.972630197e+02 4.972630197e+02 1.86 4.684203798e+02 4.684203798e+02 1.88 4.413015754e+02 4.413015754e+02 1.90 4.157976765e+02 4.157976765e+02 1.92 3.918069526e+02 3.918069526e+02 1.94 3.692342063e+02 3.692342063e+02 1.96 3.479912597e+02 3.479912597e+02 1.98 3.279959761e+02 3.279959761e+02 2.00 3.091707147e+02 3.091707147e+02 2.02 2.914437660e+02 2.914437660e+02 2.04 2.747481974e+02 2.747481974e+02 2.06 2.590208557e+02 2.590208557e+02 2.08 2.442030936e+02 2.442030936e+02 2.10 2.302400824e+02 2.302400824e+02 2.12 2.170803221e+02 2.170803221e+02 2.14 2.046756121e+02 2.046756121e+02 2.16 1.929806083e+02 1.929806083e+02 2.18 1.819534979e+02 1.819534979e+02 2.20 1.715547372e+02 1.715547372e+02 2.22 1.617471572e+02 1.617471572e+02 2.24 1.524962120e+02 1.524962120e+02 2.26 1.437693607e+02 1.437693607e+02 2.28 1.355358895e+02 1.355358895e+02 2.30 1.277677283e+02 1.277677283e+02 2.32 1.204380681e+02 1.204380681e+02 2.34 1.135217443e+02 1.135217443e+02 2.36 1.069951487e+02 1.069951487e+02 2.38 1.008361170e+02 1.008361170e+02 2.40 9.502382418e+01 9.502382418e+01 2.42 8.953866082e+01 8.953866082e+01 2.44 8.436208429e+01 8.436208429e+01 2.46 7.947669904e+01 7.947669904e+01 2.48 7.486643257e+01 7.486643257e+01 2.50 7.051584910e+01 7.051584910e+01 2.52 6.641035657e+01 6.641035657e+01 2.54 6.253618593e+01 6.253618593e+01 2.56 5.888033954e+01 5.888033954e+01 2.58 5.543054473e+01 5.543054473e+01 2.60 5.217483526e+01 5.217483526e+01 2.62 4.910244874e+01 4.910244874e+01 2.64 4.620336162e+01 4.620336162e+01 2.66 4.346785140e+01 4.346785140e+01 2.68 4.088666575e+01 4.088666575e+01 2.70 3.845101632e+01 3.845101632e+01 2.72 3.615253438e+01 3.615253438e+01 2.74 3.398375054e+01 3.398375054e+01 2.76 3.193732801e+01 3.193732801e+01 2.78 3.000634646e+01 3.000634646e+01 2.80 2.818428406e+01 2.818428406e+01 2.82 2.646499363e+01 2.646499363e+01 2.84 2.484268019e+01 2.484268019e+01 2.86 2.331187998e+01 2.331187998e+01 2.88 2.186744088e+01 2.186744088e+01 2.90 2.050450422e+01 2.050450422e+01 2.92 1.921848778e+01 1.921848778e+01 2.94 1.800507006e+01 1.800507006e+01 2.96 1.686017569e+01 1.686017569e+01 2.98 1.577996174e+01 1.577996174e+01 3.00 1.476080505e+01 1.476080505e+01 3.02 1.379929024e+01 1.379929024e+01 3.04 1.289219850e+01 1.289219850e+01 3.06 1.203649697e+01 1.203649697e+01 3.08 1.122932860e+01 1.122932860e+01 3.10 1.046800255e+01 1.046800255e+01 3.12 9.749984951e+00 9.749984951e+00 3.14 9.072843305e+00 9.072843305e+00 3.16 8.434391091e+00 8.434391091e+00 3.18 7.832492879e+00 7.832492879e+00 3.20 7.265154578e+00 7.265154578e+00 3.22 6.730406653e+00 6.730406653e+00 3.24 6.226534273e+00 6.226534273e+00 3.26 5.751985431e+00 5.751985431e+00 3.28 5.305176112e+00 5.305176112e+00 3.30 4.884613907e+00 4.884613907e+00 3.32 4.488891647e+00 4.488891647e+00 3.34 4.116681463e+00 4.116681463e+00 3.36 3.766621408e+00 3.766621408e+00 3.38 3.437639346e+00 3.437639346e+00 3.40 3.128633799e+00 3.128633799e+00 3.42 2.838537833e+00 2.838537833e+00 3.44 2.566340955e+00 2.566340955e+00 3.46 2.311085369e+00 2.311085369e+00 3.48 2.071862576e+00 2.071862576e+00 3.50 1.847810289e+00 1.847810289e+00 3.52 1.638109641e+00 1.638109641e+00 3.54 1.441982659e+00 1.441982659e+00 3.56 1.258516178e+00 1.258516178e+00 3.58 1.087203191e+00 1.087203191e+00 3.60 9.273970516e-01 9.273970516e-01 3.62 7.784531637e-01 7.784531637e-01 3.64 6.397602344e-01 6.397602344e-01 3.66 5.107385838e-01 5.107385838e-01 3.68 3.908385942e-01 3.908385942e-01 3.70 2.795392854e-01 2.795392854e-01 3.72 1.762664045e-01 1.762664045e-01 3.74 8.062909692e-02 8.062909692e-02 3.76 -7.794341577e-03 -7.794341577e-03 3.78 -8.942541834e-02 -8.942541834e-02 3.80 -1.646624945e-01 -1.646624945e-01 3.82 -2.338818406e-01 -2.338818406e-01 3.84 -2.974936027e-01 -2.974936027e-01 3.86 -3.557696591e-01 -3.557696591e-01 3.88 -4.090208588e-01 -4.090208588e-01 3.90 -4.575480445e-01 -4.575480445e-01 3.92 -5.016343053e-01 -5.016343053e-01 3.94 -5.415459962e-01 -5.415459962e-01 3.96 -5.775337294e-01 -5.775337294e-01 3.98 -6.098333364e-01 -6.098333364e-01 4.00 -6.386667981e-01 -6.386667981e-01 4.02 -6.642431425e-01 -6.642431425e-01 4.04 -6.867593065e-01 -6.867593065e-01 4.06 -7.064009604e-01 -7.064009604e-01 4.08 -7.233432921e-01 -7.233432921e-01 4.10 -7.377517508e-01 -7.377517508e-01 4.12 -7.497827464e-01 -7.497827464e-01 4.14 -7.595843052e-01 -7.595843052e-01 4.16 -7.672966799e-01 -7.672966799e-01 4.18 -7.730529138e-01 -7.730529138e-01 4.20 -7.769793594e-01 -7.769793594e-01 4.22 -7.791961521e-01 -7.791961521e-01 4.24 -7.798176392e-01 -7.798176392e-01 4.26 -7.789527667e-01 -7.789527667e-01 4.28 -7.767054248e-01 -7.767054248e-01 4.30 -7.731747550e-01 -7.731747550e-01 4.32 -7.684554213e-01 -7.684554213e-01 4.34 -7.626378472e-01 -7.626378472e-01 4.36 -7.558084232e-01 -7.558084232e-01 4.38 -7.480496862e-01 -7.480496862e-01 4.40 -7.394404750e-01 -7.394404750e-01 4.42 -7.300560644e-01 -7.300560644e-01 4.44 -7.199682814e-01 -7.199682814e-01 4.46 -7.092456062e-01 -7.092456062e-01 4.48 -6.979532608e-01 -6.979532608e-01 4.50 -6.862005143e-01 -6.862005143e-01 4.52 -6.740063455e-01 -6.740063455e-01 4.54 -6.614081850e-01 -6.614081850e-01 4.56 -6.484607558e-01 -6.484607558e-01 4.58 -6.352156173e-01 -6.352156173e-01 4.60 -6.217212538e-01 -6.217212538e-01 4.62 -6.080231627e-01 -6.080231627e-01 4.64 -5.941639426e-01 -5.941639426e-01 4.66 -5.801833832e-01 -5.801833832e-01 4.68 -5.661185553e-01 -5.661185553e-01 4.70 -5.520039034e-01 -5.520039034e-01 4.72 -5.378713393e-01 -5.378713393e-01 4.74 -5.237503381e-01 -5.237503381e-01 4.76 -5.096680354e-01 -5.096680354e-01 4.78 -4.956493260e-01 -4.956493260e-01 4.80 -4.817169640e-01 -4.817169640e-01 4.82 -4.678916639e-01 -4.678916639e-01 4.84 -4.541922023e-01 -4.541922023e-01 4.86 -4.406355198e-01 -4.406355198e-01 4.88 -4.272368225e-01 -4.272368225e-01 4.90 -4.140096834e-01 -4.140096834e-01 4.92 -4.009661423e-01 -4.009661423e-01 4.94 -3.881168050e-01 -3.881168050e-01 4.96 -3.754709404e-01 -3.754709404e-01 4.98 -3.630365753e-01 -3.630365753e-01 5.00 -3.508205870e-01 -3.508205870e-01 5.02 -3.388287937e-01 -3.388287937e-01 5.04 -3.270660409e-01 -3.270660409e-01 5.06 -3.155362854e-01 -3.155362854e-01 5.08 -3.042426754e-01 -3.042426754e-01 5.10 -2.931876272e-01 -2.931876272e-01 5.12 -2.823728979e-01 -2.823728979e-01 5.14 -2.717996541e-01 -2.717996541e-01 5.16 -2.614685370e-01 -2.614685370e-01 5.18 -2.513797226e-01 -2.513797226e-01 5.20 -2.415329783e-01 -2.415329783e-01 5.22 -2.319277149e-01 -2.319277149e-01 5.24 -2.225630343e-01 -2.225630343e-01 5.26 -2.134377732e-01 -2.134377732e-01 5.28 -2.045505424e-01 -2.045505424e-01 5.30 -1.958997615e-01 -1.958997615e-01 5.32 -1.874836902e-01 -1.874836902e-01 5.34 -1.793004547e-01 -1.793004547e-01 5.36 -1.713480713e-01 -1.713480713e-01 5.38 -1.636244649e-01 -1.636244649e-01 5.40 -1.561274853e-01 -1.561274853e-01 5.42 -1.488715833e-01 -1.488715833e-01 5.44 -1.418405986e-01 -1.418405986e-01 5.46 -1.350255005e-01 -1.350255005e-01 5.48 -1.284245429e-01 -1.284245429e-01 5.50 -1.220358538e-01 -1.220358538e-01 5.52 -1.158574434e-01 -1.158574434e-01 5.54 -1.098872092e-01 -1.098872092e-01 5.56 -1.041229400e-01 -1.041229400e-01 5.58 -9.856231683e-02 -9.856231683e-02 5.60 -9.320291323e-02 -9.320291323e-02 5.62 -8.804219358e-02 -8.804219358e-02 5.64 -8.307751096e-02 -8.307751096e-02 5.66 -7.830610423e-02 -7.830610423e-02 5.68 -7.372509485e-02 -7.372509485e-02 5.70 -6.933148372e-02 -6.933148372e-02 5.72 -6.512214824e-02 -6.512214824e-02 5.74 -6.109383987e-02 -6.109383987e-02 5.76 -5.724318246e-02 -5.724318246e-02 5.78 -5.356667134e-02 -5.356667134e-02 5.80 -5.008771585e-02 -5.008771585e-02 5.82 -4.680309799e-02 -4.680309799e-02 5.84 -4.367351477e-02 -4.367351477e-02 5.86 -4.069584594e-02 -4.069584594e-02 5.88 -3.786677213e-02 -3.786677213e-02 5.90 -3.518278729e-02 -3.518278729e-02 5.92 -3.264021220e-02 -3.264021220e-02 5.94 -3.023520895e-02 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