# 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 = AlSFeS2MgS # 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 4.661735581e+02 4.661735581e+02 1.00 4.331465825e+02 4.331465825e+02 1.02 4.021804578e+02 4.021804578e+02 1.04 3.729954487e+02 3.729954487e+02 1.06 3.447211319e+02 3.447211319e+02 1.08 3.174988563e+02 3.174988563e+02 1.10 2.915838092e+02 2.915838092e+02 1.12 2.671357069e+02 2.671357069e+02 1.14 2.442411278e+02 2.442411278e+02 1.16 2.229315287e+02 2.229315287e+02 1.18 2.031975409e+02 2.031975409e+02 1.20 1.850000317e+02 1.850000317e+02 1.22 1.682789494e+02 1.682789494e+02 1.24 1.529603873e+02 1.529603873e+02 1.26 1.389617170e+02 1.389617170e+02 1.28 1.261955813e+02 1.261955813e+02 1.30 1.145730011e+02 1.145730011e+02 1.32 1.040056735e+02 1.040056735e+02 1.34 9.440739850e+01 9.440739850e+01 1.36 8.569534912e+01 8.569534912e+01 1.38 7.779114572e+01 7.779114572e+01 1.40 7.062134273e+01 7.062134273e+01 1.42 6.411749948e+01 6.411749948e+01 1.44 5.821634027e+01 5.821634027e+01 1.46 5.285986778e+01 5.285986778e+01 1.48 4.799518316e+01 4.799518316e+01 1.50 4.357423375e+01 4.357423375e+01 1.52 3.955352709e+01 3.955352709e+01 1.54 3.589406965e+01 3.589406965e+01 1.56 3.256102931e+01 3.256102931e+01 1.58 2.952303193e+01 2.952303193e+01 1.60 2.675183742e+01 2.675183742e+01 1.62 2.422208853e+01 2.422208853e+01 1.64 2.191121305e+01 2.191121305e+01 1.66 1.979899064e+01 1.979899064e+01 1.68 1.786722924e+01 1.786722924e+01 1.70 1.609956945e+01 1.609956945e+01 1.72 1.448130516e+01 1.448130516e+01 1.74 1.299920613e+01 1.299920613e+01 1.76 1.164127726e+01 1.164127726e+01 1.78 1.039630928e+01 1.039630928e+01 1.80 9.254011794e+00 9.254011794e+00 1.82 8.205132895e+00 8.205132895e+00 1.84 7.241355447e+00 7.241355447e+00 1.86 6.355198538e+00 6.355198538e+00 1.88 5.539811458e+00 5.539811458e+00 1.90 4.788906728e+00 4.788906728e+00 1.92 4.096864924e+00 4.096864924e+00 1.94 3.458673532e+00 3.458673532e+00 1.96 2.869843932e+00 2.869843932e+00 1.98 2.326333726e+00 2.326333726e+00 2.00 1.824498947e+00 1.824498947e+00 2.02 1.361054088e+00 1.361054088e+00 2.04 9.330362042e-01 9.330362042e-01 2.06 5.377726479e-01 5.377726479e-01 2.08 1.728521503e-01 1.728521503e-01 2.10 -1.639018941e-01 -1.639018941e-01 2.12 -4.744676104e-01 -4.744676104e-01 2.14 -7.606626553e-01 -7.606626553e-01 2.16 -1.024104727e+00 -1.024104727e+00 2.18 -1.266127685e+00 -1.266127685e+00 2.20 -1.487963809e+00 -1.487963809e+00 2.22 -1.690784428e+00 -1.690784428e+00 2.24 -1.875702662e+00 -1.875702662e+00 2.26 -2.043776054e+00 -2.043776054e+00 2.28 -2.196009084e+00 -2.196009084e+00 2.30 -2.333355583e+00 -2.333355583e+00 2.32 -2.456721044e+00 -2.456721044e+00 2.34 -2.566964836e+00 -2.566964836e+00 2.36 -2.664902324e+00 -2.664902324e+00 2.38 -2.751306899e+00 -2.751306899e+00 2.40 -2.826911920e+00 -2.826911920e+00 2.42 -2.892412576e+00 -2.892412576e+00 2.44 -2.948467669e+00 -2.948467669e+00 2.46 -2.995701312e+00 -2.995701312e+00 2.48 -3.034704564e+00 -3.034704564e+00 2.50 -3.066036990e+00 -3.066036990e+00 2.52 -3.090228149e+00 -3.090228149e+00 2.54 -3.107779022e+00 -3.107779022e+00 2.56 -3.119163379e+00 -3.119163379e+00 2.58 -3.124829079e+00 -3.124829079e+00 2.60 -3.125199320e+00 -3.125199320e+00 2.62 -3.120673827e+00 -3.120673827e+00 2.64 -3.111629994e+00 -3.111629994e+00 2.66 -3.098423970e+00 -3.098423970e+00 2.68 -3.081391698e+00 -3.081391698e+00 2.70 -3.060849909e+00 -3.060849909e+00 2.72 -3.037097068e+00 -3.037097068e+00 2.74 -3.010414280e+00 -3.010414280e+00 2.76 -2.981066155e+00 -2.981066155e+00 2.78 -2.949301634e+00 -2.949301634e+00 2.80 -2.915354772e+00 -2.915354772e+00 2.82 -2.879445493e+00 -2.879445493e+00 2.84 -2.841780307e+00 -2.841780307e+00 2.86 -2.802552991e+00 -2.802552991e+00 2.88 -2.761945246e+00 -2.761945246e+00 2.90 -2.720127324e+00 -2.720127324e+00 2.92 -2.677258999e+00 -2.677258999e+00 2.94 -2.633497853e+00 -2.633497853e+00 2.96 -2.589012059e+00 -2.589012059e+00 2.98 -2.543977245e+00 -2.543977245e+00 3.00 -2.498562883e+00 -2.498562883e+00 3.02 -2.452900767e+00 -2.452900767e+00 3.04 -2.407023622e+00 -2.407023622e+00 3.06 -2.360760100e+00 -2.360760100e+00 3.08 -2.314055442e+00 -2.314055442e+00 3.10 -2.267327642e+00 -2.267327642e+00 3.12 -2.220658124e+00 -2.220658124e+00 3.14 -2.174118801e+00 -2.174118801e+00 3.16 -2.127775993e+00 -2.127775993e+00 3.18 -2.081690740e+00 -2.081690740e+00 3.20 -2.035919101e+00 -2.035919101e+00 3.22 -1.990512439e+00 -1.990512439e+00 3.24 -1.945517692e+00 -1.945517692e+00 3.26 -1.900977626e+00 -1.900977626e+00 3.28 -1.856931088e+00 -1.856931088e+00 3.30 -1.813413228e+00 -1.813413228e+00 3.32 -1.770455724e+00 -1.770455724e+00 3.34 -1.728086995e+00 -1.728086995e+00 3.36 -1.686332391e+00 -1.686332391e+00 3.38 -1.645214391e+00 -1.645214391e+00 3.40 -1.604752773e+00 -1.604752773e+00 3.42 -1.564964791e+00 -1.564964791e+00 3.44 -1.525865331e+00 -1.525865331e+00 3.46 -1.487467068e+00 -1.487467068e+00 3.48 -1.449780605e+00 -1.449780605e+00 3.50 -1.412814615e+00 -1.412814615e+00 3.52 -1.376575967e+00 -1.376575967e+00 3.54 -1.341069851e+00 -1.341069851e+00 3.56 -1.306299893e+00 -1.306299893e+00 3.58 -1.272268264e+00 -1.272268264e+00 3.60 -1.238975784e+00 -1.238975784e+00 3.62 -1.206422022e+00 -1.206422022e+00 3.64 -1.174605384e+00 -1.174605384e+00 3.66 -1.143523203e+00 -1.143523203e+00 3.68 -1.113171819e+00 -1.113171819e+00 3.70 -1.083546659e+00 -1.083546659e+00 3.72 -1.054642303e+00 -1.054642303e+00 3.74 -1.026452557e+00 -1.026452557e+00 3.76 -9.989705122e-01 -9.989705122e-01 3.78 -9.721886031e-01 -9.721886031e-01 3.80 -9.460986615e-01 -9.460986615e-01 3.82 -9.206919631e-01 -9.206919631e-01 3.84 -8.959592704e-01 -8.959592704e-01 3.86 -8.718908681e-01 -8.718908681e-01 3.88 -8.484765911e-01 -8.484765911e-01 3.90 -8.257058426e-01 -8.257058426e-01 3.92 -8.035675983e-01 -8.035675983e-01 3.94 -7.820503905e-01 -7.820503905e-01 3.96 -7.611422600e-01 -7.611422600e-01 3.98 -7.408306544e-01 -7.408306544e-01 4.00 -7.211022265e-01 -7.211022265e-01 4.02 -7.019424340e-01 -7.019424340e-01 4.04 -6.833346888e-01 -6.833346888e-01 4.06 -6.652583232e-01 -6.652583232e-01 4.08 -6.476826081e-01 -6.476826081e-01 4.10 -6.305403184e-01 -6.305403184e-01 4.12 -6.131735742e-01 -6.131735742e-01 4.14 -5.973417072e-01 -5.973417072e-01 4.16 -5.821930770e-01 -5.821930770e-01 4.18 -5.678826249e-01 -5.678826249e-01 4.20 -5.546704800e-01 -5.546704800e-01 4.22 -5.428740102e-01 -5.428740102e-01 4.24 -5.327959967e-01 -5.327959967e-01 4.26 -5.245989265e-01 -5.245989265e-01 4.28 -5.180998698e-01 -5.180998698e-01 4.30 -5.124582117e-01 -5.124582117e-01 4.32 -5.057224558e-01 -5.057224558e-01 4.34 -4.952635728e-01 -4.952635728e-01 4.36 -4.843109685e-01 -4.843109685e-01 4.38 -4.737192246e-01 -4.737192246e-01 4.40 -4.634790143e-01 -4.634790143e-01 4.42 -4.535811606e-01 -4.535811606e-01 4.44 -4.440166332e-01 -4.440166332e-01 4.46 -4.347765486e-01 -4.347765486e-01 4.48 -4.258521696e-01 -4.258521696e-01 4.50 -4.172349058e-01 -4.172349058e-01 4.52 -4.089163144e-01 -4.089163144e-01 4.54 -4.008881006e-01 -4.008881006e-01 4.56 -3.931421187e-01 -3.931421187e-01 4.58 -3.856703725e-01 -3.856703725e-01 4.60 -3.784650155e-01 -3.784650155e-01 4.62 -3.715183517e-01 -3.715183517e-01 4.64 -3.648228357e-01 -3.648228357e-01 4.66 -3.583710724e-01 -3.583710724e-01 4.68 -3.521558172e-01 -3.521558172e-01 4.70 -3.461699755e-01 -3.461699755e-01 4.72 -3.404066022e-01 -3.404066022e-01 4.74 -3.348589012e-01 -3.348589012e-01 4.76 -3.295250988e-01 -3.295250988e-01 4.78 -3.244992383e-01 -3.244992383e-01 4.80 -3.200972121e-01 -3.200972121e-01 4.82 -3.168343155e-01 -3.168343155e-01 4.84 -3.152751041e-01 -3.152751041e-01 4.86 -3.156607557e-01 -3.156607557e-01 4.88 -3.171838902e-01 -3.171838902e-01 4.90 -3.168265955e-01 -3.168265955e-01 4.92 -3.078628010e-01 -3.078628010e-01 4.94 -2.786404071e-01 -2.786404071e-01 4.96 -2.136656448e-01 -2.136656448e-01 4.98 -1.036480720e-01 -1.036480720e-01 5.00 -1.097956649e-22 -1.100196150e-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