# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlS2MgSSiS # 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 2.391865200e+02 2.391865200e+02 1.00 2.211472315e+02 2.211472315e+02 1.02 2.041168574e+02 2.041168574e+02 1.04 1.881697884e+02 1.881697884e+02 1.06 1.733332910e+02 1.733332910e+02 1.08 1.596005649e+02 1.596005649e+02 1.10 1.469408327e+02 1.469408327e+02 1.12 1.353070739e+02 1.353070739e+02 1.14 1.246419066e+02 1.246419066e+02 1.16 1.148820161e+02 1.148820161e+02 1.18 1.059614401e+02 1.059614401e+02 1.20 9.781396670e+01 9.781396670e+01 1.22 9.037484110e+01 9.037484110e+01 1.24 8.358194045e+01 8.358194045e+01 1.26 7.737654186e+01 7.737654186e+01 1.28 7.170378133e+01 7.170378133e+01 1.30 6.651288317e+01 6.651288317e+01 1.32 6.175721887e+01 6.175721887e+01 1.34 5.739424392e+01 5.739424392e+01 1.36 5.338535008e+01 5.338535008e+01 1.38 4.969565955e+01 4.969565955e+01 1.40 4.629378460e+01 4.629378460e+01 1.42 4.315156822e+01 4.315156822e+01 1.44 4.024381713e+01 4.024381713e+01 1.46 3.754803747e+01 3.754803747e+01 1.48 3.504417827e+01 3.504417827e+01 1.50 3.271438703e+01 3.271438703e+01 1.52 3.054278107e+01 3.054278107e+01 1.54 2.851523494e+01 2.851523494e+01 1.56 2.661918541e+01 2.661918541e+01 1.58 2.484345412e+01 2.484345412e+01 1.60 2.317808681e+01 2.317808681e+01 1.62 2.161420913e+01 2.161420913e+01 1.64 2.014389785e+01 2.014389785e+01 1.66 1.876006603e+01 1.876006603e+01 1.68 1.745636174e+01 1.745636174e+01 1.70 1.622707848e+01 1.622707848e+01 1.72 1.506707655e+01 1.506707655e+01 1.74 1.397171432e+01 1.397171432e+01 1.76 1.293678798e+01 1.293678798e+01 1.78 1.195847925e+01 1.195847925e+01 1.80 1.103330986e+01 1.103330986e+01 1.82 1.015810204e+01 1.015810204e+01 1.84 9.329944358e+00 9.329944358e+00 1.86 8.546162121e+00 8.546162121e+00 1.88 7.804291774e+00 7.804291774e+00 1.90 7.102058797e+00 7.102058797e+00 1.92 6.437358577e+00 6.437358577e+00 1.94 5.808239824e+00 5.808239824e+00 1.96 5.212890238e+00 5.212890238e+00 1.98 4.649624003e+00 4.649624003e+00 2.00 4.116870907e+00 4.116870907e+00 2.02 3.613166822e+00 3.613166822e+00 2.04 3.137144641e+00 3.137144641e+00 2.06 2.687521899e+00 2.687521899e+00 2.08 2.263089987e+00 2.263089987e+00 2.10 1.862697859e+00 1.862697859e+00 2.12 1.485246543e+00 1.485246543e+00 2.14 1.129686876e+00 1.129686876e+00 2.16 7.950174439e-01 7.950174439e-01 2.18 4.802826690e-01 4.802826690e-01 2.20 1.845710202e-01 1.845710202e-01 2.22 -9.298667884e-02 -9.298667884e-02 2.24 -3.532188568e-01 -3.532188568e-01 2.26 -5.969155018e-01 -5.969155018e-01 2.28 -8.248337715e-01 -8.248337715e-01 2.30 -1.037701504e+00 -1.037701504e+00 2.32 -1.236218247e+00 -1.236218247e+00 2.34 -1.421056156e+00 -1.421056156e+00 2.36 -1.592860884e+00 -1.592860884e+00 2.38 -1.752252446e+00 -1.752252446e+00 2.40 -1.899826067e+00 -1.899826067e+00 2.42 -2.036153008e+00 -2.036153008e+00 2.44 -2.161781377e+00 -2.161781377e+00 2.46 -2.277236913e+00 -2.277236913e+00 2.48 -2.383023754e+00 -2.383023754e+00 2.50 -2.479625188e+00 -2.479625188e+00 2.52 -2.567504377e+00 -2.567504377e+00 2.54 -2.647105066e+00 -2.647105066e+00 2.56 -2.718852270e+00 -2.718852270e+00 2.58 -2.783152944e+00 -2.783152944e+00 2.60 -2.840396627e+00 -2.840396627e+00 2.62 -2.890956078e+00 -2.890956078e+00 2.64 -2.935187877e+00 -2.935187877e+00 2.66 -2.973433026e+00 -2.973433026e+00 2.68 -3.006017513e+00 -3.006017513e+00 2.70 -3.033252870e+00 -3.033252870e+00 2.72 -3.055436712e+00 -3.055436712e+00 2.74 -3.072853248e+00 -3.072853248e+00 2.76 -3.085773786e+00 -3.085773786e+00 2.78 -3.094457218e+00 -3.094457218e+00 2.80 -3.099150484e+00 -3.099150484e+00 2.82 -3.100089021e+00 -3.100089021e+00 2.84 -3.097497201e+00 -3.097497201e+00 2.86 -3.091588744e+00 -3.091588744e+00 2.88 -3.082567132e+00 -3.082567132e+00 2.90 -3.070626025e+00 -3.070626025e+00 2.92 -3.055949865e+00 -3.055949865e+00 2.94 -3.038712417e+00 -3.038712417e+00 2.96 -3.019080514e+00 -3.019080514e+00 2.98 -2.997211827e+00 -2.997211827e+00 3.00 -2.973255834e+00 -2.973255834e+00 3.02 -2.947354117e+00 -2.947354117e+00 3.04 -2.919640636e+00 -2.919640636e+00 3.06 -2.890241989e+00 -2.890241989e+00 3.08 -2.859277650e+00 -2.859277650e+00 3.10 -2.826860186e+00 -2.826860186e+00 3.12 -2.793095460e+00 -2.793095460e+00 3.14 -2.758082813e+00 -2.758082813e+00 3.16 -2.721915213e+00 -2.721915213e+00 3.18 -2.684679395e+00 -2.684679395e+00 3.20 -2.646455955e+00 -2.646455955e+00 3.22 -2.607319427e+00 -2.607319427e+00 3.24 -2.567338309e+00 -2.567338309e+00 3.26 -2.526575053e+00 -2.526575053e+00 3.28 -2.485085996e+00 -2.485085996e+00 3.30 -2.442921229e+00 -2.442921229e+00 3.32 -2.400124382e+00 -2.400124382e+00 3.34 -2.356732303e+00 -2.356732303e+00 3.36 -2.312774611e+00 -2.312774611e+00 3.38 -2.268273073e+00 -2.268273073e+00 3.40 -2.223240746e+00 -2.223240746e+00 3.42 -2.177680817e+00 -2.177680817e+00 3.44 -2.131585006e+00 -2.131585006e+00 3.46 -2.084931360e+00 -2.084931360e+00 3.48 -2.037681173e+00 -2.037681173e+00 3.50 -1.989774594e+00 -1.989774594e+00 3.52 -1.941124230e+00 -1.941124230e+00 3.54 -1.891605564e+00 -1.891605564e+00 3.56 -1.841042087e+00 -1.841042087e+00 3.58 -1.789181226e+00 -1.789181226e+00 3.60 -1.735653167e+00 -1.735653167e+00 3.62 -1.679895353e+00 -1.679895353e+00 3.64 -1.621000501e+00 -1.621000501e+00 3.66 -1.557368042e+00 -1.557368042e+00 3.68 -1.485728335e+00 -1.485728335e+00 3.70 -1.397235547e+00 -1.397235547e+00 3.72 -1.225046813e+00 -1.225046813e+00 3.74 -1.054564935e+00 -1.054564935e+00 3.76 -1.001382084e+00 -1.001382084e+00 3.78 -9.559160982e-01 -9.559160982e-01 3.80 -9.147152687e-01 -9.147152687e-01 3.82 -8.764510195e-01 -8.764510195e-01 3.84 -8.404343178e-01 -8.404343178e-01 3.86 -8.062481626e-01 -8.062481626e-01 3.88 -7.736142587e-01 -7.736142587e-01 3.90 -7.423335248e-01 -7.423335248e-01 3.92 -7.122556687e-01 -7.122556687e-01 3.94 -6.832619458e-01 -6.832619458e-01 3.96 -6.552544574e-01 -6.552544574e-01 3.98 -6.281487894e-01 -6.281487894e-01 4.00 -6.018681272e-01 -6.018681272e-01 4.02 -5.763373085e-01 -5.763373085e-01 4.04 -5.514745678e-01 -5.514745678e-01 4.06 -5.271755004e-01 -5.271755004e-01 4.08 -5.032695603e-01 -5.032695603e-01 4.10 -4.793324449e-01 -4.793324449e-01 4.12 -4.507695613e-01 -4.507695613e-01 4.14 -4.298843695e-01 -4.298843695e-01 4.16 -4.099836407e-01 -4.099836407e-01 4.18 -3.908215564e-01 -3.908215564e-01 4.20 -3.723101530e-01 -3.723101530e-01 4.22 -3.544023505e-01 -3.544023505e-01 4.24 -3.370653135e-01 -3.370653135e-01 4.26 -3.202730706e-01 -3.202730706e-01 4.28 -3.040036347e-01 -3.040036347e-01 4.30 -2.882376338e-01 -2.882376338e-01 4.32 -2.729575651e-01 -2.729575651e-01 4.34 -2.581473459e-01 -2.581473459e-01 4.36 -2.437920227e-01 -2.437920227e-01 4.38 -2.298775702e-01 -2.298775702e-01 4.40 -2.163907462e-01 -2.163907462e-01 4.42 -2.033189833e-01 -2.033189833e-01 4.44 -1.906503044e-01 -1.906503044e-01 4.46 -1.783732563e-01 -1.783732563e-01 4.48 -1.664768554e-01 -1.664768554e-01 4.50 -1.549505436e-01 -1.549505436e-01 4.52 -1.437841511e-01 -1.437841511e-01 4.54 -1.329678647e-01 -1.329678647e-01 4.56 -1.224922017e-01 -1.224922017e-01 4.58 -1.123479859e-01 -1.123479859e-01 4.60 -1.025263284e-01 -1.025263284e-01 4.62 -9.301860928e-02 -9.301860928e-02 4.64 -8.381646268e-02 -8.381646268e-02 4.66 -7.491176266e-02 -7.491176266e-02 4.68 -6.629661112e-02 -6.629661112e-02 4.70 -5.796332678e-02 -5.796332678e-02 4.72 -4.990443534e-02 -4.990443534e-02 4.74 -4.211266044e-02 -4.211266044e-02 4.76 -3.459211066e-02 -3.459211066e-02 4.78 -2.756912211e-02 -2.756912211e-02 4.80 -2.180223927e-02 -2.180223927e-02 4.82 -1.860509849e-02 -1.860509849e-02 4.84 -1.971858032e-02 -1.971858032e-02 4.86 -2.696191082e-02 -2.696191082e-02 4.88 -4.152442144e-02 -4.152442144e-02 4.90 -6.278080178e-02 -6.278080178e-02 4.92 -8.663546707e-02 -8.663546707e-02 4.94 -1.037621554e-01 -1.037621554e-01 4.96 -9.910876253e-02 -9.910876253e-02 4.98 -5.737066744e-02 -5.737066744e-02 5.00 -1.476905619e-22 -1.465633854e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00