# 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 = CuSFeSSiS2 # 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 6.175441772e+02 6.175441772e+02 1.00 5.704949338e+02 5.704949338e+02 1.02 5.279618176e+02 5.279618176e+02 1.04 4.912515080e+02 4.912515080e+02 1.06 4.588483415e+02 4.588483415e+02 1.08 4.296305115e+02 4.296305115e+02 1.10 4.028148011e+02 4.028148011e+02 1.12 3.778713279e+02 3.778713279e+02 1.14 3.544629449e+02 3.544629449e+02 1.16 3.324167990e+02 3.324167990e+02 1.18 3.118350802e+02 3.118350802e+02 1.20 2.930695541e+02 2.930695541e+02 1.22 2.722393416e+02 2.722393416e+02 1.24 2.524573631e+02 2.524573631e+02 1.26 2.337327871e+02 2.337327871e+02 1.28 2.160475519e+02 2.160475519e+02 1.30 1.993841664e+02 1.993841664e+02 1.32 1.837241972e+02 1.837241972e+02 1.34 1.690462544e+02 1.690462544e+02 1.36 1.553249270e+02 1.553249270e+02 1.38 1.425304966e+02 1.425304966e+02 1.40 1.306291656e+02 1.306291656e+02 1.42 1.195835955e+02 1.195835955e+02 1.44 1.093536099e+02 1.093536099e+02 1.46 9.989696051e+01 9.989696051e+01 1.48 9.117009134e+01 9.117009134e+01 1.50 8.312885584e+01 8.312885584e+01 1.52 7.572916200e+01 7.572916200e+01 1.54 6.892753200e+01 6.892753200e+01 1.56 6.268157091e+01 6.268157091e+01 1.58 5.695034583e+01 5.695034583e+01 1.60 5.169467999e+01 5.169467999e+01 1.62 4.687736922e+01 4.687736922e+01 1.64 4.246332407e+01 4.246332407e+01 1.66 3.841961122e+01 3.841961122e+01 1.68 3.471545490e+01 3.471545490e+01 1.70 3.132223528e+01 3.132223528e+01 1.72 2.821345717e+01 2.821345717e+01 1.74 2.536469308e+01 2.536469308e+01 1.76 2.275350591e+01 2.275350591e+01 1.78 2.035935684e+01 2.035935684e+01 1.80 1.816350298e+01 1.816350298e+01 1.82 1.614888811e+01 1.614888811e+01 1.84 1.430003009e+01 1.430003009e+01 1.86 1.260290747e+01 1.260290747e+01 1.88 1.104484706e+01 1.104484706e+01 1.90 9.614414455e+00 9.614414455e+00 1.92 8.301308520e+00 8.301308520e+00 1.94 7.096259868e+00 7.096259868e+00 1.96 5.990903230e+00 5.990903230e+00 1.98 4.977589447e+00 4.977589447e+00 2.00 4.049267792e+00 4.049267792e+00 2.02 3.199433587e+00 3.199433587e+00 2.04 2.422084456e+00 2.422084456e+00 2.06 1.711680273e+00 1.711680273e+00 2.08 1.063106423e+00 1.063106423e+00 2.10 4.716400413e-01 4.716400413e-01 2.12 -6.708091788e-02 -6.708091788e-02 2.14 -5.570861062e-01 -5.570861062e-01 2.16 -1.002098904e+00 -1.002098904e+00 2.18 -1.405560380e+00 -1.405560380e+00 2.20 -1.770651346e+00 -1.770651346e+00 2.22 -2.100312617e+00 -2.100312617e+00 2.24 -2.397263628e+00 -2.397263628e+00 2.26 -2.664019581e+00 -2.664019581e+00 2.28 -2.902907198e+00 -2.902907198e+00 2.30 -3.116079226e+00 -3.116079226e+00 2.32 -3.305527793e+00 -3.305527793e+00 2.34 -3.473096693e+00 -3.473096693e+00 2.36 -3.620492700e+00 -3.620492700e+00 2.38 -3.749296008e+00 -3.749296008e+00 2.40 -3.860969818e+00 -3.860969818e+00 2.42 -3.956869200e+00 -3.956869200e+00 2.44 -4.038249251e+00 -4.038249251e+00 2.46 -4.106272608e+00 -4.106272608e+00 2.48 -4.162016393e+00 -4.162016393e+00 2.50 -4.206478606e+00 -4.206478606e+00 2.52 -4.240584026e+00 -4.240584026e+00 2.54 -4.265189658e+00 -4.265189658e+00 2.56 -4.281089761e+00 -4.281089761e+00 2.58 -4.289020484e+00 -4.289020484e+00 2.60 -4.289664157e+00 -4.289664157e+00 2.62 -4.283653242e+00 -4.283653242e+00 2.64 -4.271573992e+00 -4.271573992e+00 2.66 -4.253969828e+00 -4.253969828e+00 2.68 -4.231344462e+00 -4.231344462e+00 2.70 -4.204164778e+00 -4.204164778e+00 2.72 -4.172863509e+00 -4.172863509e+00 2.74 -4.137841696e+00 -4.137841696e+00 2.76 -4.099470975e+00 -4.099470975e+00 2.78 -4.058095689e+00 -4.058095689e+00 2.80 -4.014034842e+00 -4.014034842e+00 2.82 -3.967583909e+00 -3.967583909e+00 2.84 -3.919016511e+00 -3.919016511e+00 2.86 -3.868585966e+00 -3.868585966e+00 2.88 -3.816526729e+00 -3.816526729e+00 2.90 -3.763055720e+00 -3.763055720e+00 2.92 -3.708373565e+00 -3.708373565e+00 2.94 -3.652665733e+00 -3.652665733e+00 2.96 -3.596103603e+00 -3.596103603e+00 2.98 -3.538845446e+00 -3.538845446e+00 3.00 -3.481037338e+00 -3.481037338e+00 3.02 -3.422814010e+00 -3.422814010e+00 3.04 -3.364299633e+00 -3.364299633e+00 3.06 -3.305608550e+00 -3.305608550e+00 3.08 -3.246845953e+00 -3.246845953e+00 3.10 -3.188108518e+00 -3.188108518e+00 3.12 -3.129484985e+00 -3.129484985e+00 3.14 -3.071056706e+00 -3.071056706e+00 3.16 -3.012898154e+00 -3.012898154e+00 3.18 -2.955077389e+00 -2.955077389e+00 3.20 -2.897656502e+00 -2.897656502e+00 3.22 -2.840692020e+00 -2.840692020e+00 3.24 -2.784235287e+00 -2.784235287e+00 3.26 -2.728332816e+00 -2.728332816e+00 3.28 -2.673026625e+00 -2.673026625e+00 3.30 -2.618354536e+00 -2.618354536e+00 3.32 -2.564350467e+00 -2.564350467e+00 3.34 -2.511044698e+00 -2.511044698e+00 3.36 -2.458464121e+00 -2.458464121e+00 3.38 -2.406632470e+00 -2.406632470e+00 3.40 -2.355570543e+00 -2.355570543e+00 3.42 -2.305296399e+00 -2.305296399e+00 3.44 -2.255825553e+00 -2.255825553e+00 3.46 -2.207171148e+00 -2.207171148e+00 3.48 -2.159344127e+00 -2.159344127e+00 3.50 -2.112353381e+00 -2.112353381e+00 3.52 -2.066205898e+00 -2.066205898e+00 3.54 -2.020906899e+00 -2.020906899e+00 3.56 -1.976459962e+00 -1.976459962e+00 3.58 -1.932867144e+00 -1.932867144e+00 3.60 -1.890129090e+00 -1.890129090e+00 3.62 -1.848245140e+00 -1.848245140e+00 3.64 -1.807213425e+00 -1.807213425e+00 3.66 -1.767030960e+00 -1.767030960e+00 3.68 -1.727693730e+00 -1.727693730e+00 3.70 -1.689196768e+00 -1.689196768e+00 3.72 -1.651534239e+00 -1.651534239e+00 3.74 -1.614699502e+00 -1.614699502e+00 3.76 -1.578685182e+00 -1.578685182e+00 3.78 -1.543483234e+00 -1.543483234e+00 3.80 -1.509084999e+00 -1.509084999e+00 3.82 -1.475481261e+00 -1.475481261e+00 3.84 -1.442662303e+00 -1.442662303e+00 3.86 -1.410617948e+00 -1.410617948e+00 3.88 -1.379337613e+00 -1.379337613e+00 3.90 -1.348810350e+00 -1.348810350e+00 3.92 -1.319024887e+00 -1.319024887e+00 3.94 -1.289969664e+00 -1.289969664e+00 3.96 -1.261632875e+00 -1.261632875e+00 3.98 -1.234002495e+00 -1.234002495e+00 4.00 -1.207066318e+00 -1.207066318e+00 4.02 -1.180811984e+00 -1.180811984e+00 4.04 -1.155227008e+00 -1.155227008e+00 4.06 -1.130298806e+00 -1.130298806e+00 4.08 -1.106014721e+00 -1.106014721e+00 4.10 -1.082362044e+00 -1.082362044e+00 4.12 -1.059328705e+00 -1.059328705e+00 4.14 -1.036933642e+00 -1.036933642e+00 4.16 -1.015302412e+00 -1.015302412e+00 4.18 -9.946906019e-01 -9.946906019e-01 4.20 -9.754778433e-01 -9.754778433e-01 4.22 -9.581355509e-01 -9.581355509e-01 4.24 -9.431436152e-01 -9.431436152e-01 4.26 -9.308169649e-01 -9.308169649e-01 4.28 -9.209880957e-01 -9.209880957e-01 4.30 -9.124868665e-01 -9.124868665e-01 4.32 -9.023817563e-01 -9.023817563e-01 4.34 -8.866219463e-01 -8.866219463e-01 4.36 -8.699972826e-01 -8.699972826e-01 4.38 -8.537923235e-01 -8.537923235e-01 4.40 -8.379975821e-01 -8.379975821e-01 4.42 -8.226036801e-01 -8.226036801e-01 4.44 -8.076013522e-01 -8.076013522e-01 4.46 -7.929814509e-01 -7.929814509e-01 4.48 -7.787349498e-01 -7.787349498e-01 4.50 -7.648529479e-01 -7.648529479e-01 4.52 -7.513266719e-01 -7.513266719e-01 4.54 -7.381474795e-01 -7.381474795e-01 4.56 -7.253068617e-01 -7.253068617e-01 4.58 -7.127964449e-01 -7.127964449e-01 4.60 -7.006079928e-01 -7.006079928e-01 4.62 -6.887334080e-01 -6.887334080e-01 4.64 -6.771647330e-01 -6.771647330e-01 4.66 -6.658941516e-01 -6.658941516e-01 4.68 -6.549139893e-01 -6.549139893e-01 4.70 -6.442167142e-01 -6.442167142e-01 4.72 -6.337949371e-01 -6.337949371e-01 4.74 -6.236414118e-01 -6.236414118e-01 4.76 -6.137368646e-01 -6.137368646e-01 4.78 -6.038268281e-01 -6.038268281e-01 4.80 -5.931174291e-01 -5.931174291e-01 4.82 -5.802617884e-01 -5.802617884e-01 4.84 -5.633767729e-01 -5.633767729e-01 4.86 -5.400273881e-01 -5.400273881e-01 4.88 -5.071762298e-01 -5.071762298e-01 4.90 -4.611374424e-01 -4.611374424e-01 4.92 -3.976885849e-01 -3.976885849e-01 4.94 -3.127777405e-01 -3.127777405e-01 4.96 -2.050099224e-01 -2.050099224e-01 4.98 -8.352520139e-02 -8.352520139e-02 5.00 -1.214434640e-22 -1.225454562e-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 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