# 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 = Id2KLi # 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 3.578256577e+06 1.38 2.830631416e+06 2.830631416e+06 1.40 2.247808222e+06 2.247808222e+06 1.42 1.791628415e+06 1.791628415e+06 1.44 1.433176866e+06 1.433176866e+06 1.46 1.150448393e+06 1.150448393e+06 1.48 9.266248193e+05 9.266248193e+05 1.50 7.487997999e+05 7.487997999e+05 1.52 6.070293017e+05 6.070293017e+05 1.54 4.936217979e+05 4.936217979e+05 1.56 4.026055491e+05 4.026055491e+05 1.58 3.293268952e+05 3.293268952e+05 1.60 2.701465404e+05 2.701465404e+05 1.62 2.222083390e+05 2.222083390e+05 1.64 1.832630722e+05 1.832630722e+05 1.66 1.515337548e+05 1.515337548e+05 1.68 1.256120029e+05 1.256120029e+05 1.70 1.043778435e+05 1.043778435e+05 1.72 8.693812985e+04 8.693812985e+04 1.74 7.257839344e+04 7.257839344e+04 1.76 6.072543964e+04 6.072543964e+04 1.78 5.091810450e+04 5.091810450e+04 1.80 4.278434696e+04 4.278434696e+04 1.82 3.602321855e+04 3.602321855e+04 1.84 3.039061836e+04 3.039061836e+04 1.86 2.568801566e+04 2.568801566e+04 1.88 2.175362073e+04 2.175362073e+04 1.90 1.845521772e+04 1.845521772e+04 1.92 1.568450570e+04 1.568450570e+04 1.94 1.335254659e+04 1.335254659e+04 1.96 1.138615760e+04 1.138615760e+04 1.98 9.724983690e+03 9.724983690e+03 2.00 8.319132275e+03 8.319132275e+03 2.02 7.127295671e+03 7.127295671e+03 2.04 6.115185768e+03 6.115185768e+03 2.06 5.254278111e+03 5.254278111e+03 2.08 4.520808281e+03 4.520808281e+03 2.10 3.894934294e+03 3.894934294e+03 2.12 3.360058911e+03 3.360058911e+03 2.14 2.902271276e+03 2.902271276e+03 2.16 2.509901128e+03 2.509901128e+03 2.18 2.173124817e+03 2.173124817e+03 2.20 1.883669188e+03 1.883669188e+03 2.22 1.634553694e+03 1.634553694e+03 2.24 1.419878462e+03 1.419878462e+03 2.26 1.234647665e+03 1.234647665e+03 2.28 1.074626675e+03 1.074626675e+03 2.30 9.362191254e+02 9.362191254e+02 2.32 8.163675705e+02 8.163675705e+02 2.34 7.124669456e+02 7.124669456e+02 2.36 6.222942143e+02 6.222942143e+02 2.38 5.439514050e+02 5.439514050e+02 2.40 4.758147319e+02 4.758147319e+02 2.42 4.164936139e+02 4.164936139e+02 2.44 3.647986106e+02 3.647986106e+02 2.46 3.197064679e+02 3.197064679e+02 2.48 2.803375355e+02 2.803375355e+02 2.50 2.459346676e+02 2.459346676e+02 2.52 2.158453526e+02 2.158453526e+02 2.54 1.895069843e+02 1.895069843e+02 2.56 1.664322561e+02 1.664322561e+02 2.58 1.462018474e+02 1.462018474e+02 2.60 1.284514509e+02 1.284514509e+02 2.62 1.128659971e+02 1.128659971e+02 2.64 9.917233613e+01 9.917233613e+01 2.66 8.713302028e+01 8.713302028e+01 2.68 7.654160401e+01 7.654160401e+01 2.70 6.721848542e+01 6.721848542e+01 2.72 5.900726399e+01 5.900726399e+01 2.74 5.177091117e+01 5.177091117e+01 2.76 4.539103407e+01 4.539103407e+01 2.78 3.976402733e+01 3.976402733e+01 2.80 3.479942537e+01 3.479942537e+01 2.82 3.041769397e+01 3.041769397e+01 2.84 2.654887304e+01 2.654887304e+01 2.86 2.313162349e+01 2.313162349e+01 2.88 2.011334063e+01 2.011334063e+01 2.90 1.744697483e+01 1.744697483e+01 2.92 1.509127619e+01 1.509127619e+01 2.94 1.300997485e+01 1.300997485e+01 2.96 1.117118040e+01 1.117118040e+01 2.98 9.546817115e+00 9.546817115e+00 3.00 8.112149033e+00 8.112149033e+00 3.02 6.845366793e+00 6.845366793e+00 3.04 5.727227968e+00 5.727227968e+00 3.06 4.740729414e+00 4.740729414e+00 3.08 3.870858550e+00 3.870858550e+00 3.10 3.104377176e+00 3.104377176e+00 3.12 2.429551176e+00 2.429551176e+00 3.14 1.836012930e+00 1.836012930e+00 3.16 1.314591857e+00 1.314591857e+00 3.18 8.570496198e-01 8.570496198e-01 3.20 4.561605349e-01 4.561605349e-01 3.22 1.056231528e-01 1.056231528e-01 3.24 -2.001655894e-01 -2.001655894e-01 3.26 -4.663724133e-01 -4.663724133e-01 3.28 -6.974208202e-01 -6.974208202e-01 3.30 -8.971650988e-01 -8.971650988e-01 3.32 -1.068997085e+00 -1.068997085e+00 3.34 -1.216067109e+00 -1.216067109e+00 3.36 -1.341124289e+00 -1.341124289e+00 3.38 -1.446560625e+00 -1.446560625e+00 3.40 -1.534551216e+00 -1.534551216e+00 3.42 -1.607028711e+00 -1.607028711e+00 3.44 -1.665714161e+00 -1.665714161e+00 3.46 -1.712141100e+00 -1.712141100e+00 3.48 -1.747677345e+00 -1.747677345e+00 3.50 -1.773545370e+00 -1.773545370e+00 3.52 -1.790835487e+00 -1.790835487e+00 3.54 -1.800533416e+00 -1.800533416e+00 3.56 -1.803522937e+00 -1.803522937e+00 3.58 -1.800598675e+00 -1.800598675e+00 3.60 -1.792477655e+00 -1.792477655e+00 3.62 -1.779808047e+00 -1.779808047e+00 3.64 -1.763182510e+00 -1.763182510e+00 3.66 -1.743129580e+00 -1.743129580e+00 3.68 -1.720293665e+00 -1.720293665e+00 3.70 -1.694925583e+00 -1.694925583e+00 3.72 -1.667486743e+00 -1.667486743e+00 3.74 -1.638269185e+00 -1.638269185e+00 3.76 -1.607585281e+00 -1.607585281e+00 3.78 -1.575739561e+00 -1.575739561e+00 3.80 -1.543010588e+00 -1.543010588e+00 3.82 -1.509639743e+00 -1.509639743e+00 3.84 -1.475841276e+00 -1.475841276e+00 3.86 -1.441808010e+00 -1.441808010e+00 3.88 -1.407709627e+00 -1.407709627e+00 3.90 -1.373694204e+00 -1.373694204e+00 3.92 -1.339889676e+00 -1.339889676e+00 3.94 -1.306405254e+00 -1.306405254e+00 3.96 -1.273332824e+00 -1.273332824e+00 3.98 -1.240748313e+00 -1.240748313e+00 4.00 -1.208713055e+00 -1.208713055e+00 4.02 -1.177275140e+00 -1.177275140e+00 4.04 -1.146470747e+00 -1.146470747e+00 4.06 -1.116323728e+00 -1.116323728e+00 4.08 -1.086851526e+00 -1.086851526e+00 4.10 -1.058063290e+00 -1.058063290e+00 4.12 -1.029960290e+00 -1.029960290e+00 4.14 -1.002538052e+00 -1.002538052e+00 4.16 -9.757874166e-01 -9.757874166e-01 4.18 -9.496955169e-01 -9.496955169e-01 4.20 -9.242466667e-01 -9.242466667e-01 4.22 -8.994231585e-01 -8.994231585e-01 4.24 -8.752059656e-01 -8.752059656e-01 4.26 -8.515753475e-01 -8.515753475e-01 4.28 -8.285283518e-01 -8.285283518e-01 4.30 -8.060423577e-01 -8.060423577e-01 4.32 -7.840860125e-01 -7.840860125e-01 4.34 -7.626831719e-01 -7.626831719e-01 4.36 -7.417573650e-01 -7.417573650e-01 4.38 -7.212945434e-01 -7.212945434e-01 4.40 -7.012814097e-01 -7.012814097e-01 4.42 -6.817055561e-01 -6.817055561e-01 4.44 -6.625554552e-01 -6.625554552e-01 4.46 -6.438204186e-01 -6.438204186e-01 4.48 -6.254905294e-01 -6.254905294e-01 4.50 -6.077299670e-01 -6.077299670e-01 4.52 -5.903803871e-01 -5.903803871e-01 4.54 -5.733664096e-01 -5.733664096e-01 4.56 -5.566878509e-01 -5.566878509e-01 4.58 -5.403437002e-01 -5.403437002e-01 4.60 -5.243321579e-01 -5.243321579e-01 4.62 -5.086506768e-01 -5.086506768e-01 4.64 -4.932960075e-01 -4.932960075e-01 4.66 -4.782642470e-01 -4.782642470e-01 4.68 -4.635508926e-01 -4.635508926e-01 4.70 -4.491508987e-01 -4.491508987e-01 4.72 -4.350587388e-01 -4.350587388e-01 4.74 -4.212684710e-01 -4.212684710e-01 4.76 -4.077738067e-01 -4.077738067e-01 4.78 -3.945681826e-01 -3.945681826e-01 4.80 -3.816448350e-01 -3.816448350e-01 4.82 -3.689968685e-01 -3.689968685e-01 4.84 -3.566171156e-01 -3.566171156e-01 4.86 -3.444989335e-01 -3.444989335e-01 4.88 -3.326355117e-01 -3.326355117e-01 4.90 -3.210202155e-01 -3.210202155e-01 4.92 -3.096466547e-01 -3.096466547e-01 4.94 -2.985087489e-01 -2.985087489e-01 4.96 -2.876005284e-01 -2.876005284e-01 4.98 -2.769160641e-01 -2.769160641e-01 5.00 -2.664528434e-01 -2.664528434e-01 5.02 -2.562050582e-01 -2.562050582e-01 5.04 -2.461689590e-01 -2.461689590e-01 5.06 -2.363413573e-01 -2.363413573e-01 5.08 -2.267196386e-01 -2.267196386e-01 5.10 -2.173017663e-01 -2.173017663e-01 5.12 -2.080862758e-01 -2.080862758e-01 5.14 -1.990722595e-01 -1.990722595e-01 5.16 -1.902593430e-01 -1.902593430e-01 5.18 -1.816476520e-01 -1.816476520e-01 5.20 -1.732377720e-01 -1.732377720e-01 5.22 -1.650307002e-01 -1.650307002e-01 5.24 -1.570282238e-01 -1.570282238e-01 5.26 -1.492402354e-01 -1.492402354e-01 5.28 -1.416583555e-01 -1.416583555e-01 5.30 -1.342849003e-01 -1.342849003e-01 5.32 -1.271221938e-01 -1.271221938e-01 5.34 -1.201725625e-01 -1.201725625e-01 5.36 -1.134382671e-01 -1.134382671e-01 5.38 -1.069214349e-01 -1.069214349e-01 5.40 -1.006239943e-01 -1.006239943e-01 5.42 -9.454761324e-02 -9.454761324e-02 5.44 -8.869364098e-02 -8.869364098e-02 5.46 -8.306305565e-02 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-7.230267059e-03 -7.230267059e-03 6.00 -6.328331957e-03 -6.328331957e-03