# 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 = AlSCuSMgS2 # 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 2.839728830e+02 2.839728830e+02 1.00 2.617675127e+02 2.617675127e+02 1.02 2.404871452e+02 2.404871452e+02 1.04 2.203521259e+02 2.203521259e+02 1.06 2.014911894e+02 2.014911894e+02 1.08 1.839649282e+02 1.839649282e+02 1.10 1.677841082e+02 1.677841082e+02 1.12 1.529238692e+02 1.529238692e+02 1.14 1.393346732e+02 1.393346732e+02 1.16 1.269506893e+02 1.269506893e+02 1.18 1.156961442e+02 1.156961442e+02 1.20 1.054900811e+02 1.054900811e+02 1.22 9.624987028e+01 9.624987028e+01 1.24 8.789374405e+01 8.789374405e+01 1.26 8.034257923e+01 8.034257923e+01 1.28 7.352109704e+01 7.352109704e+01 1.30 6.735862152e+01 6.735862152e+01 1.32 6.178950293e+01 6.178950293e+01 1.34 5.675329270e+01 5.675329270e+01 1.36 5.219473800e+01 5.219473800e+01 1.38 4.806364580e+01 4.806364580e+01 1.40 4.431465931e+01 4.431465931e+01 1.42 4.090697694e+01 4.090697694e+01 1.44 3.780403628e+01 3.780403628e+01 1.46 3.497318307e+01 3.497318307e+01 1.48 3.238533624e+01 3.238533624e+01 1.50 3.001465898e+01 3.001465898e+01 1.52 2.783824327e+01 2.783824327e+01 1.54 2.583581081e+01 2.583581081e+01 1.56 2.398943403e+01 2.398943403e+01 1.58 2.228327865e+01 2.228327865e+01 1.60 2.070336745e+01 2.070336745e+01 1.62 1.923736594e+01 1.923736594e+01 1.64 1.787438890e+01 1.787438890e+01 1.66 1.660482646e+01 1.660482646e+01 1.68 1.542018915e+01 1.542018915e+01 1.70 1.431296997e+01 1.431296997e+01 1.72 1.327652228e+01 1.327652228e+01 1.74 1.230495225e+01 1.230495225e+01 1.76 1.139302420e+01 1.139302420e+01 1.78 1.053607769e+01 1.053607769e+01 1.80 9.729955119e+00 9.729955119e+00 1.82 8.970938500e+00 8.970938500e+00 1.84 8.255694559e+00 8.255694559e+00 1.86 7.581227034e+00 7.581227034e+00 1.88 6.944835287e+00 6.944835287e+00 1.90 6.344078531e+00 6.344078531e+00 1.92 5.776744852e+00 5.776744852e+00 1.94 5.240824418e+00 5.240824418e+00 1.96 4.734486366e+00 4.734486366e+00 1.98 4.256058776e+00 4.256058776e+00 2.00 3.804011356e+00 3.804011356e+00 2.02 3.376940467e+00 3.376940467e+00 2.04 2.973556084e+00 2.973556084e+00 2.06 2.592670482e+00 2.592670482e+00 2.08 2.233188285e+00 2.233188285e+00 2.10 1.894092470e+00 1.894092470e+00 2.12 1.574421218e+00 1.574421218e+00 2.14 1.273259085e+00 1.273259085e+00 2.16 9.897348187e-01 9.897348187e-01 2.18 7.230194401e-01 7.230194401e-01 2.20 4.723244501e-01 4.723244501e-01 2.22 2.369001500e-01 2.369001500e-01 2.24 1.603405326e-02 1.603405326e-02 2.26 -1.909513936e-01 -1.909513936e-01 2.28 -3.847043874e-01 -3.847043874e-01 2.30 -5.658472385e-01 -5.658472385e-01 2.32 -7.349773529e-01 -7.349773529e-01 2.34 -8.926680836e-01 -8.926680836e-01 2.36 -1.039469562e+00 -1.039469562e+00 2.38 -1.175909511e+00 -1.175909511e+00 2.40 -1.302494024e+00 -1.302494024e+00 2.42 -1.419708340e+00 -1.419708340e+00 2.44 -1.528017579e+00 -1.528017579e+00 2.46 -1.627867470e+00 -1.627867470e+00 2.48 -1.719685049e+00 -1.719685049e+00 2.50 -1.803879343e+00 -1.803879343e+00 2.52 -1.880842027e+00 -1.880842027e+00 2.54 -1.950948066e+00 -1.950948066e+00 2.56 -2.014556335e+00 -2.014556335e+00 2.58 -2.072010220e+00 -2.072010220e+00 2.60 -2.123638204e+00 -2.123638204e+00 2.62 -2.169754424e+00 -2.169754424e+00 2.64 -2.210659224e+00 -2.210659224e+00 2.66 -2.246639678e+00 -2.246639678e+00 2.68 -2.277970104e+00 -2.277970104e+00 2.70 -2.304912554e+00 -2.304912554e+00 2.72 -2.327717298e+00 -2.327717298e+00 2.74 -2.346623278e+00 -2.346623278e+00 2.76 -2.361858560e+00 -2.361858560e+00 2.78 -2.373640758e+00 -2.373640758e+00 2.80 -2.382177458e+00 -2.382177458e+00 2.82 -2.387666613e+00 -2.387666613e+00 2.84 -2.390296934e+00 -2.390296934e+00 2.86 -2.390248263e+00 -2.390248263e+00 2.88 -2.387691945e+00 -2.387691945e+00 2.90 -2.382791209e+00 -2.382791209e+00 2.92 -2.375701732e+00 -2.375701732e+00 2.94 -2.366570159e+00 -2.366570159e+00 2.96 -2.355537814e+00 -2.355537814e+00 2.98 -2.342738454e+00 -2.342738454e+00 3.00 -2.328299213e+00 -2.328299213e+00 3.02 -2.312340896e+00 -2.312340896e+00 3.04 -2.294978246e+00 -2.294978246e+00 3.06 -2.276320201e+00 -2.276320201e+00 3.08 -2.256470142e+00 -2.256470142e+00 3.10 -2.235526135e+00 -2.235526135e+00 3.12 -2.213581154e+00 -2.213581154e+00 3.14 -2.190723308e+00 -2.190723308e+00 3.16 -2.167036049e+00 -2.167036049e+00 3.18 -2.142598376e+00 -2.142598376e+00 3.20 -2.117485034e+00 -2.117485034e+00 3.22 -2.091766697e+00 -2.091766697e+00 3.24 -2.065510153e+00 -2.065510153e+00 3.26 -2.038778474e+00 -2.038778474e+00 3.28 -2.011631186e+00 -2.011631186e+00 3.30 -1.984124426e+00 -1.984124426e+00 3.32 -1.956311096e+00 -1.956311096e+00 3.34 -1.928241011e+00 -1.928241011e+00 3.36 -1.899961039e+00 -1.899961039e+00 3.38 -1.871515236e+00 -1.871515236e+00 3.40 -1.842944976e+00 -1.842944976e+00 3.42 -1.814289076e+00 -1.814289076e+00 3.44 -1.785583910e+00 -1.785583910e+00 3.46 -1.756863530e+00 -1.756863530e+00 3.48 -1.728159768e+00 -1.728159768e+00 3.50 -1.699502341e+00 -1.699502341e+00 3.52 -1.670918952e+00 -1.670918952e+00 3.54 -1.642435382e+00 -1.642435382e+00 3.56 -1.614075580e+00 -1.614075580e+00 3.58 -1.585861747e+00 -1.585861747e+00 3.60 -1.557814421e+00 -1.557814421e+00 3.62 -1.529952544e+00 -1.529952544e+00 3.64 -1.502293542e+00 -1.502293542e+00 3.66 -1.474853387e+00 -1.474853387e+00 3.68 -1.447646657e+00 -1.447646657e+00 3.70 -1.420686598e+00 -1.420686598e+00 3.72 -1.393985167e+00 -1.393985167e+00 3.74 -1.367553081e+00 -1.367553081e+00 3.76 -1.341399851e+00 -1.341399851e+00 3.78 -1.315533807e+00 -1.315533807e+00 3.80 -1.289962119e+00 -1.289962119e+00 3.82 -1.264690793e+00 -1.264690793e+00 3.84 -1.239724657e+00 -1.239724657e+00 3.86 -1.215067319e+00 -1.215067319e+00 3.88 -1.190721085e+00 -1.190721085e+00 3.90 -1.166686830e+00 -1.166686830e+00 3.92 -1.142963784e+00 -1.142963784e+00 3.94 -1.119549194e+00 -1.119549194e+00 3.96 -1.096437778e+00 -1.096437778e+00 3.98 -1.073620804e+00 -1.073620804e+00 4.00 -1.051084487e+00 -1.051084487e+00 4.02 -1.028806993e+00 -1.028806993e+00 4.04 -1.006752276e+00 -1.006752276e+00 4.06 -9.848555685e-01 -9.848555685e-01 4.08 -9.629810267e-01 -9.629810267e-01 4.10 -9.407349789e-01 -9.407349789e-01 4.12 -9.135500676e-01 -9.135500676e-01 4.14 -8.937541220e-01 -8.937541220e-01 4.16 -8.746758395e-01 -8.746758395e-01 4.18 -8.560892272e-01 -8.560892272e-01 4.20 -8.379243255e-01 -8.379243255e-01 4.22 -8.201504681e-01 -8.201504681e-01 4.24 -8.027498355e-01 -8.027498355e-01 4.26 -7.857102362e-01 -7.857102362e-01 4.28 -7.690223642e-01 -7.690223642e-01 4.30 -7.526785475e-01 -7.526785475e-01 4.32 -7.366721022e-01 -7.366721022e-01 4.34 -7.209969713e-01 -7.209969713e-01 4.36 -7.056475091e-01 -7.056475091e-01 4.38 -6.906183467e-01 -6.906183467e-01 4.40 -6.759043056e-01 -6.759043056e-01 4.42 -6.615003401e-01 -6.615003401e-01 4.44 -6.474014992e-01 -6.474014992e-01 4.46 -6.336029005e-01 -6.336029005e-01 4.48 -6.200997125e-01 -6.200997125e-01 4.50 -6.068871429e-01 -6.068871429e-01 4.52 -5.939604309e-01 -5.939604309e-01 4.54 -5.813148422e-01 -5.813148422e-01 4.56 -5.689456663e-01 -5.689456663e-01 4.58 -5.568482152e-01 -5.568482152e-01 4.60 -5.450178233e-01 -5.450178233e-01 4.62 -5.334498477e-01 -5.334498477e-01 4.64 -5.221396694e-01 -5.221396694e-01 4.66 -5.110826947e-01 -5.110826947e-01 4.68 -5.002743570e-01 -5.002743570e-01 4.70 -4.897101185e-01 -4.897101185e-01 4.72 -4.793854723e-01 -4.793854723e-01 4.74 -4.692959443e-01 -4.692959443e-01 4.76 -4.594305023e-01 -4.594305023e-01 4.78 -4.496525394e-01 -4.496525394e-01 4.80 -4.395459860e-01 -4.395459860e-01 4.82 -4.284174813e-01 -4.284174813e-01 4.84 -4.152889917e-01 -4.152889917e-01 4.86 -3.988186901e-01 -3.988186901e-01 4.88 -3.771172106e-01 -3.771172106e-01 4.90 -3.474604701e-01 -3.474604701e-01 4.92 -3.060078697e-01 -3.060078697e-01 4.94 -2.479156740e-01 -2.479156740e-01 4.96 -1.689877910e-01 -1.689877910e-01 4.98 -7.247127275e-02 -7.247127275e-02 5.00 -1.042284252e-22 -1.042218202e-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 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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