# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = AlAuSi2 # 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 2.330107000e+02 2.330107000e+02 1.08 2.152965996e+02 2.152965996e+02 1.10 1.993849817e+02 1.993849817e+02 1.12 1.847775981e+02 1.847775981e+02 1.14 1.716640777e+02 1.716640777e+02 1.16 1.596551460e+02 1.596551460e+02 1.18 1.486361220e+02 1.486361220e+02 1.20 1.385516990e+02 1.385516990e+02 1.22 1.293798661e+02 1.293798661e+02 1.24 1.210724322e+02 1.210724322e+02 1.26 1.135952120e+02 1.135952120e+02 1.28 1.068805686e+02 1.068805686e+02 1.30 1.008463514e+02 1.008463514e+02 1.32 9.540703864e+01 9.540703864e+01 1.34 9.051149430e+01 9.051149430e+01 1.36 8.611061155e+01 8.611061155e+01 1.38 8.215337119e+01 8.215337119e+01 1.40 7.858648089e+01 7.858648089e+01 1.42 7.537234439e+01 7.537234439e+01 1.44 7.246839767e+01 7.246839767e+01 1.46 6.983226078e+01 6.983226078e+01 1.48 6.742564262e+01 6.742564262e+01 1.50 6.522384318e+01 6.522384318e+01 1.52 6.321777896e+01 6.321777896e+01 1.54 6.140116320e+01 6.140116320e+01 1.56 5.975191942e+01 5.975191942e+01 1.58 5.824994252e+01 5.824994252e+01 1.60 5.688956734e+01 5.688956734e+01 1.62 5.563144227e+01 5.563144227e+01 1.64 5.446151376e+01 5.446151376e+01 1.66 5.337269177e+01 5.337269177e+01 1.68 5.235778190e+01 5.235778190e+01 1.70 5.140968105e+01 5.140968105e+01 1.72 5.052697693e+01 5.052697693e+01 1.74 4.970636964e+01 4.970636964e+01 1.76 4.894161643e+01 4.894161643e+01 1.78 4.822575882e+01 4.822575882e+01 1.80 4.754674073e+01 4.754674073e+01 1.82 4.679719815e+01 4.679719815e+01 1.84 4.616329568e+01 4.616329568e+01 1.86 4.554785652e+01 4.554785652e+01 1.88 4.495437395e+01 4.495437395e+01 1.90 4.438506427e+01 4.438506427e+01 1.92 4.383968875e+01 4.383968875e+01 1.94 4.331692514e+01 4.331692514e+01 1.96 4.281482534e+01 4.281482534e+01 1.98 4.233379962e+01 4.233379962e+01 2.00 4.187449623e+01 4.187449623e+01 2.02 4.144041380e+01 4.144041380e+01 2.04 4.103661196e+01 4.103661196e+01 2.06 3.833792819e+01 3.833792819e+01 2.08 3.309270201e+01 3.309270201e+01 2.10 2.844576649e+01 2.844576649e+01 2.12 2.395908045e+01 2.395908045e+01 2.14 1.988582263e+01 1.988582263e+01 2.16 1.652368540e+01 1.652368540e+01 2.18 1.382881266e+01 1.382881266e+01 2.20 1.170328281e+01 1.170328281e+01 2.22 1.005966765e+01 1.005966765e+01 2.24 8.824143499e+00 8.824143499e+00 2.26 7.890030584e+00 7.890030584e+00 2.28 7.138470231e+00 7.138470231e+00 2.30 6.472352079e+00 6.472352079e+00 2.32 5.818170226e+00 5.818170226e+00 2.34 5.124933324e+00 5.124933324e+00 2.36 4.360766251e+00 4.360766251e+00 2.38 3.545264403e+00 3.545264403e+00 2.40 2.721604629e+00 2.721604629e+00 2.42 1.922084707e+00 1.922084707e+00 2.44 1.167406733e+00 1.167406733e+00 2.46 4.764223430e-01 4.764223430e-01 2.48 -1.479138647e-01 -1.479138647e-01 2.50 -7.165467078e-01 -7.165467078e-01 2.52 -1.224340940e+00 -1.224340940e+00 2.54 -1.672358257e+00 -1.672358257e+00 2.56 -2.070240276e+00 -2.070240276e+00 2.58 -2.426325983e+00 -2.426325983e+00 2.60 -2.713708599e+00 -2.713708599e+00 2.62 -2.950656109e+00 -2.950656109e+00 2.64 -3.153333790e+00 -3.153333790e+00 2.66 -3.325995044e+00 -3.325995044e+00 2.68 -3.474570226e+00 -3.474570226e+00 2.70 -3.607068339e+00 -3.607068339e+00 2.72 -3.717658022e+00 -3.717658022e+00 2.74 -3.754658229e+00 -3.754658229e+00 2.76 -3.789471519e+00 -3.789471519e+00 2.78 -3.821476221e+00 -3.821476221e+00 2.80 -3.846960262e+00 -3.846960262e+00 2.82 -3.862602910e+00 -3.862602910e+00 2.84 -3.866764289e+00 -3.866764289e+00 2.86 -3.858983456e+00 -3.858983456e+00 2.88 -3.839820099e+00 -3.839820099e+00 2.90 -3.810550259e+00 -3.810550259e+00 2.92 -3.773257107e+00 -3.773257107e+00 2.94 -3.730856795e+00 -3.730856795e+00 2.96 -3.686322892e+00 -3.686322892e+00 2.98 -3.642186747e+00 -3.642186747e+00 3.00 -3.596040731e+00 -3.596040731e+00 3.02 -3.544466349e+00 -3.544466349e+00 3.04 -3.486171144e+00 -3.486171144e+00 3.06 -3.426437805e+00 -3.426437805e+00 3.08 -3.371739148e+00 -3.371739148e+00 3.10 -3.324241268e+00 -3.324241268e+00 3.12 -3.276092565e+00 -3.276092565e+00 3.14 -3.221392633e+00 -3.221392633e+00 3.16 -3.166664559e+00 -3.166664559e+00 3.18 -3.111279594e+00 -3.111279594e+00 3.20 -3.056198927e+00 -3.056198927e+00 3.22 -3.002573270e+00 -3.002573270e+00 3.24 -2.950956322e+00 -2.950956322e+00 3.26 -2.897921791e+00 -2.897921791e+00 3.28 -2.839282125e+00 -2.839282125e+00 3.30 -2.772148567e+00 -2.772148567e+00 3.32 -2.692690868e+00 -2.692690868e+00 3.34 -2.595215535e+00 -2.595215535e+00 3.36 -2.474617972e+00 -2.474617972e+00 3.38 -2.328628292e+00 -2.328628292e+00 3.40 -2.158828330e+00 -2.158828330e+00 3.42 -1.974764930e+00 -1.974764930e+00 3.44 -1.788752108e+00 -1.788752108e+00 3.46 -1.610605128e+00 -1.610605128e+00 3.48 -1.445418268e+00 -1.445418268e+00 3.50 -1.296962618e+00 -1.296962618e+00 3.52 -1.168030043e+00 -1.168030043e+00 3.54 -1.061022223e+00 -1.061022223e+00 3.56 -9.766610606e-01 -9.766610606e-01 3.58 -9.140074440e-01 -9.140074440e-01 3.60 -8.705339398e-01 -8.705339398e-01 3.62 -8.418348925e-01 -8.418348925e-01 3.64 -8.235852654e-01 -8.235852654e-01 3.66 -8.136084808e-01 -8.136084808e-01 3.68 -8.224760634e-01 -8.224760634e-01 3.70 -8.393241321e-01 -8.393241321e-01 3.72 -8.812951604e-01 -8.812951604e-01 3.74 -9.346561109e-01 -9.346561109e-01 3.76 -9.869391144e-01 -9.869391144e-01 3.78 -1.035824258e+00 -1.035824258e+00 3.80 -1.079490202e+00 -1.079490202e+00 3.82 -1.117575338e+00 -1.117575338e+00 3.84 -1.149884630e+00 -1.149884630e+00 3.86 -1.176611558e+00 -1.176611558e+00 3.88 -1.198355960e+00 -1.198355960e+00 3.90 -1.216006263e+00 -1.216006263e+00 3.92 -1.229882912e+00 -1.229882912e+00 3.94 -1.240805217e+00 -1.240805217e+00 3.96 -1.248957590e+00 -1.248957590e+00 3.98 -1.254979309e+00 -1.254979309e+00 4.00 -1.259183423e+00 -1.259183423e+00 4.02 -1.261731556e+00 -1.261731556e+00 4.04 -1.263227268e+00 -1.263227268e+00 4.06 -1.263819302e+00 -1.263819302e+00 4.08 -1.263608521e+00 -1.263608521e+00 4.10 -1.263097595e+00 -1.263097595e+00 4.12 -1.262469416e+00 -1.262469416e+00 4.14 -1.261897677e+00 -1.261897677e+00 4.16 -1.261576249e+00 -1.261576249e+00 4.18 -1.261122688e+00 -1.261122688e+00 4.20 -1.260667751e+00 -1.260667751e+00 4.22 -1.259923030e+00 -1.259923030e+00 4.24 -1.259054943e+00 -1.259054943e+00 4.26 -1.257980147e+00 -1.257980147e+00 4.28 -1.256645553e+00 -1.256645553e+00 4.30 -1.255318529e+00 -1.255318529e+00 4.32 -1.253894904e+00 -1.253894904e+00 4.34 -1.252691185e+00 -1.252691185e+00 4.36 -1.251710418e+00 -1.251710418e+00 4.38 -1.250802203e+00 -1.250802203e+00 4.40 -1.249926377e+00 -1.249926377e+00 4.42 -1.248909924e+00 -1.248909924e+00 4.44 -1.247546598e+00 -1.247546598e+00 4.46 -1.245704417e+00 -1.245704417e+00 4.48 -1.243246465e+00 -1.243246465e+00 4.50 -1.240018220e+00 -1.240018220e+00 4.52 -1.235883736e+00 -1.235883736e+00 4.54 -1.230691170e+00 -1.230691170e+00 4.56 -1.224146941e+00 -1.224146941e+00 4.58 -1.216128692e+00 -1.216128692e+00 4.60 -1.206506148e+00 -1.206506148e+00 4.62 -1.194965813e+00 -1.194965813e+00 4.64 -1.181505723e+00 -1.181505723e+00 4.66 -1.166144467e+00 -1.166144467e+00 4.68 -1.148645533e+00 -1.148645533e+00 4.70 -1.129084510e+00 -1.129084510e+00 4.72 -1.107127836e+00 -1.107127836e+00 4.74 -1.082918383e+00 -1.082918383e+00 4.76 -1.056454695e+00 -1.056454695e+00 4.78 -1.027770365e+00 -1.027770365e+00 4.80 -9.972923387e-01 -9.972923387e-01 4.82 -9.651545476e-01 -9.651545476e-01 4.84 -9.316519541e-01 -9.316519541e-01 4.86 -8.970703066e-01 -8.970703066e-01 4.88 -8.620881771e-01 -8.620881771e-01 4.90 -8.270034060e-01 -8.270034060e-01 4.92 -7.921059486e-01 -7.921059486e-01 4.94 -7.580436234e-01 -7.580436234e-01 4.96 -7.252613052e-01 -7.252613052e-01 4.98 -6.941920813e-01 -6.941920813e-01 5.00 -6.656507640e-01 -6.656507640e-01 5.02 -6.401018412e-01 -6.401018412e-01 5.04 -6.180680420e-01 -6.180680420e-01 5.06 -5.991261597e-01 -5.991261597e-01 5.08 -5.830607557e-01 -5.830607557e-01 5.10 -5.695466021e-01 -5.695466021e-01 5.12 -5.581311428e-01 -5.581311428e-01 5.14 -5.483318986e-01 -5.483318986e-01 5.16 -5.397089553e-01 -5.397089553e-01 5.18 -5.317614776e-01 -5.317614776e-01 5.20 -5.239542244e-01 -5.239542244e-01 5.22 -5.157436232e-01 -5.157436232e-01 5.24 -5.065838900e-01 -5.065838900e-01 5.26 -4.959266399e-01 -4.959266399e-01 5.28 -4.832126123e-01 -4.832126123e-01 5.30 -4.679037162e-01 -4.679037162e-01 5.32 -4.493766896e-01 -4.493766896e-01 5.34 -4.274384985e-01 -4.274384985e-01 5.36 -4.024755854e-01 -4.024755854e-01 5.38 -3.747824308e-01 -3.747824308e-01 5.40 -3.443271633e-01 -3.443271633e-01 5.42 -3.114027174e-01 -3.114027174e-01 5.44 -2.759612569e-01 -2.759612569e-01 5.46 -2.377867673e-01 -2.377867673e-01 5.48 -1.958634055e-01 -1.958634055e-01 5.50 -1.241544627e-01 -1.241544627e-01 5.52 -1.381111437e-01 -1.381111437e-01 5.54 -4.526652098e-01 -4.526652098e-01 5.56 -1.119144405e+00 -1.119144405e+00 5.58 -2.024086327e+00 -2.024086327e+00 5.60 -2.931201853e+00 -2.931201853e+00 5.62 -3.561098766e+00 -3.561098766e+00 5.64 -3.751162261e+00 -3.751162261e+00 5.66 -3.505795027e+00 -3.505795027e+00 5.68 -2.931595699e+00 -2.931595699e+00 5.70 -2.187024228e+00 -2.187024228e+00 5.72 -1.434017785e+00 -1.434017785e+00 5.74 -8.002015666e-01 -8.002015666e-01 5.76 -3.569809471e-01 -3.569809471e-01 5.78 -1.151258518e-01 -1.151258518e-01 5.80 -3.475311778e-02 -3.475311778e-02 5.82 -4.780175221e-02 -4.780175221e-02 5.84 -8.179196223e-02 -8.179196223e-02 5.86 -9.630982949e-02 -9.630982949e-02 5.88 -1.058967865e-01 -1.058967865e-01 5.90 -1.117022558e-01 -1.117022558e-01 5.92 -1.140518465e-01 -1.140518465e-01 5.94 -1.136373110e-01 -1.136373110e-01 5.96 -1.109729818e-01 -1.109729818e-01 5.98 -1.064016738e-01 -1.064016738e-01 6.00 -1.001958022e-01 -1.001958022e-01