# 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--ipr1 # composition = AlAu2Si # 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 2.803055761e+02 2.803055761e+02 1.08 2.612279495e+02 2.612279495e+02 1.10 2.439827118e+02 2.439827118e+02 1.12 2.278744347e+02 2.278744347e+02 1.14 2.132754581e+02 2.132754581e+02 1.16 1.997349636e+02 1.997349636e+02 1.18 1.871902265e+02 1.871902265e+02 1.20 1.755945354e+02 1.755945354e+02 1.22 1.649155609e+02 1.649155609e+02 1.24 1.551207484e+02 1.551207484e+02 1.26 1.461664599e+02 1.461664599e+02 1.28 1.380722841e+02 1.380722841e+02 1.30 1.307554161e+02 1.307554161e+02 1.32 1.241406327e+02 1.241406327e+02 1.34 1.181538780e+02 1.181538780e+02 1.36 1.127399974e+02 1.127399974e+02 1.38 1.078453923e+02 1.078453923e+02 1.40 1.034182883e+02 1.034182883e+02 1.42 9.940968846e+01 9.940968846e+01 1.44 9.577033766e+01 9.577033766e+01 1.46 9.245579152e+01 9.245579152e+01 1.48 8.943297006e+01 8.943297006e+01 1.50 8.667646096e+01 8.667646096e+01 1.52 8.416033079e+01 8.416033079e+01 1.54 8.186048386e+01 8.186048386e+01 1.56 7.969422157e+01 7.969422157e+01 1.58 7.762720522e+01 7.762720522e+01 1.60 7.577153177e+01 7.577153177e+01 1.62 7.401315812e+01 7.401315812e+01 1.64 7.234690675e+01 7.234690675e+01 1.66 7.076862576e+01 7.076862576e+01 1.68 6.927430982e+01 6.927430982e+01 1.70 6.786139641e+01 6.786139641e+01 1.72 6.652835320e+01 6.652835320e+01 1.74 6.527662588e+01 6.527662588e+01 1.76 6.411057057e+01 6.411057057e+01 1.78 6.303524907e+01 6.303524907e+01 1.80 6.204738350e+01 6.204738350e+01 1.82 6.108590670e+01 6.108590670e+01 1.84 6.023626459e+01 6.023626459e+01 1.86 5.944728685e+01 5.944728685e+01 1.88 5.871935265e+01 5.871935265e+01 1.90 5.805119354e+01 5.805119354e+01 1.92 5.743799811e+01 5.743799811e+01 1.94 5.687448850e+01 5.687448850e+01 1.96 5.635554395e+01 5.635554395e+01 1.98 5.587618607e+01 5.587618607e+01 2.00 5.543212907e+01 5.543212907e+01 2.02 5.502130889e+01 5.502130889e+01 2.04 4.890271061e+01 4.890271061e+01 2.06 4.259772244e+01 4.259772244e+01 2.08 3.663651314e+01 3.663651314e+01 2.10 3.171497269e+01 3.171497269e+01 2.12 2.760088551e+01 2.760088551e+01 2.14 2.346174311e+01 2.346174311e+01 2.16 1.964577050e+01 1.964577050e+01 2.18 1.641572900e+01 1.641572900e+01 2.20 1.365461759e+01 1.365461759e+01 2.22 1.132630728e+01 1.132630728e+01 2.24 9.388621118e+00 9.388621118e+00 2.26 7.785999644e+00 7.785999644e+00 2.28 6.464168284e+00 6.464168284e+00 2.30 5.378786084e+00 5.378786084e+00 2.32 4.473318628e+00 4.473318628e+00 2.34 3.685518437e+00 3.685518437e+00 2.36 2.961828190e+00 2.961828190e+00 2.38 2.272291596e+00 2.272291596e+00 2.40 1.597677518e+00 1.597677518e+00 2.42 9.519329803e-01 9.519329803e-01 2.44 3.491636194e-01 3.491636194e-01 2.46 -2.088885153e-01 -2.088885153e-01 2.48 -7.243444421e-01 -7.243444421e-01 2.50 -1.207499183e+00 -1.207499183e+00 2.52 -1.658434972e+00 -1.658434972e+00 2.54 -2.072090865e+00 -2.072090865e+00 2.56 -2.448945841e+00 -2.448945841e+00 2.58 -2.767547333e+00 -2.767547333e+00 2.60 -3.054004122e+00 -3.054004122e+00 2.62 -3.309824901e+00 -3.309824901e+00 2.64 -3.537668999e+00 -3.537668999e+00 2.66 -3.728668815e+00 -3.728668815e+00 2.68 -3.772629999e+00 -3.772629999e+00 2.70 -3.809786556e+00 -3.809786556e+00 2.72 -3.840085184e+00 -3.840085184e+00 2.74 -3.863216068e+00 -3.863216068e+00 2.76 -3.880201330e+00 -3.880201330e+00 2.78 -3.892654819e+00 -3.892654819e+00 2.80 -3.901630773e+00 -3.901630773e+00 2.82 -3.906624115e+00 -3.906624115e+00 2.84 -3.906110956e+00 -3.906110956e+00 2.86 -3.898812245e+00 -3.898812245e+00 2.88 -3.884497816e+00 -3.884497816e+00 2.90 -3.863797035e+00 -3.863797035e+00 2.92 -3.836980686e+00 -3.836980686e+00 2.94 -3.803395950e+00 -3.803395950e+00 2.96 -3.763247927e+00 -3.763247927e+00 2.98 -3.718349487e+00 -3.718349487e+00 3.00 -3.667140768e+00 -3.667140768e+00 3.02 -3.606070819e+00 -3.606070819e+00 3.04 -3.545475730e+00 -3.545475730e+00 3.06 -3.485080625e+00 -3.485080625e+00 3.08 -3.425235592e+00 -3.425235592e+00 3.10 -3.367406254e+00 -3.367406254e+00 3.12 -3.312640371e+00 -3.312640371e+00 3.14 -3.260429584e+00 -3.260429584e+00 3.16 -3.209990261e+00 -3.209990261e+00 3.18 -3.161242258e+00 -3.161242258e+00 3.20 -3.114493651e+00 -3.114493651e+00 3.22 -3.069842077e+00 -3.069842077e+00 3.24 -3.025279266e+00 -3.025279266e+00 3.26 -2.977271526e+00 -2.977271526e+00 3.28 -2.921103036e+00 -2.921103036e+00 3.30 -2.851353744e+00 -2.851353744e+00 3.32 -2.763239495e+00 -2.763239495e+00 3.34 -2.653698828e+00 -2.653698828e+00 3.36 -2.525289644e+00 -2.525289644e+00 3.38 -2.390232838e+00 -2.390232838e+00 3.40 -2.260191789e+00 -2.260191789e+00 3.42 -2.154317943e+00 -2.154317943e+00 3.44 -2.107938054e+00 -2.107938054e+00 3.46 -2.068462831e+00 -2.068462831e+00 3.48 -2.025685346e+00 -2.025685346e+00 3.50 -1.978089490e+00 -1.978089490e+00 3.52 -1.925223587e+00 -1.925223587e+00 3.54 -1.867950557e+00 -1.867950557e+00 3.56 -1.808076183e+00 -1.808076183e+00 3.58 -1.748768982e+00 -1.748768982e+00 3.60 -1.693302321e+00 -1.693302321e+00 3.62 -1.645238091e+00 -1.645238091e+00 3.64 -1.607372221e+00 -1.607372221e+00 3.66 -1.580211603e+00 -1.580211603e+00 3.68 -1.562553717e+00 -1.562553717e+00 3.70 -1.552783976e+00 -1.552783976e+00 3.72 -1.548967534e+00 -1.548967534e+00 3.74 -1.548879477e+00 -1.548879477e+00 3.76 -1.550241597e+00 -1.550241597e+00 3.78 -1.550962923e+00 -1.550962923e+00 3.80 -1.549186746e+00 -1.549186746e+00 3.82 -1.545669111e+00 -1.545669111e+00 3.84 -1.540897400e+00 -1.540897400e+00 3.86 -1.534639178e+00 -1.534639178e+00 3.88 -1.527021753e+00 -1.527021753e+00 3.90 -1.518134316e+00 -1.518134316e+00 3.92 -1.508062111e+00 -1.508062111e+00 3.94 -1.496979048e+00 -1.496979048e+00 3.96 -1.485072511e+00 -1.485072511e+00 3.98 -1.472454677e+00 -1.472454677e+00 4.00 -1.459275138e+00 -1.459275138e+00 4.02 -1.445805576e+00 -1.445805576e+00 4.04 -1.432136798e+00 -1.432136798e+00 4.06 -1.418263167e+00 -1.418263167e+00 4.08 -1.404447264e+00 -1.404447264e+00 4.10 -1.390948643e+00 -1.390948643e+00 4.12 -1.378058593e+00 -1.378058593e+00 4.14 -1.366119414e+00 -1.366119414e+00 4.16 -1.355243293e+00 -1.355243293e+00 4.18 -1.345428948e+00 -1.345428948e+00 4.20 -1.336674912e+00 -1.336674912e+00 4.22 -1.328980401e+00 -1.328980401e+00 4.24 -1.322347060e+00 -1.322347060e+00 4.26 -1.316779743e+00 -1.316779743e+00 4.28 -1.312288762e+00 -1.312288762e+00 4.30 -1.308890343e+00 -1.308890343e+00 4.32 -1.306606398e+00 -1.306606398e+00 4.34 -1.305460787e+00 -1.305460787e+00 4.36 -1.305453987e+00 -1.305453987e+00 4.38 -1.306411143e+00 -1.306411143e+00 4.40 -1.308052854e+00 -1.308052854e+00 4.42 -1.310052163e+00 -1.310052163e+00 4.44 -1.312171000e+00 -1.312171000e+00 4.46 -1.314331675e+00 -1.314331675e+00 4.48 -1.316398122e+00 -1.316398122e+00 4.50 -1.318138886e+00 -1.318138886e+00 4.52 -1.319352403e+00 -1.319352403e+00 4.54 -1.319886365e+00 -1.319886365e+00 4.56 -1.319584363e+00 -1.319584363e+00 4.58 -1.318241343e+00 -1.318241343e+00 4.60 -1.315627908e+00 -1.315627908e+00 4.62 -1.311539764e+00 -1.311539764e+00 4.64 -1.305808883e+00 -1.305808883e+00 4.66 -1.298241250e+00 -1.298241250e+00 4.68 -1.288609915e+00 -1.288609915e+00 4.70 -1.276675545e+00 -1.276675545e+00 4.72 -1.262213042e+00 -1.262213042e+00 4.74 -1.245093892e+00 -1.245093892e+00 4.76 -1.225333826e+00 -1.225333826e+00 4.78 -1.202840001e+00 -1.202840001e+00 4.80 -1.177755949e+00 -1.177755949e+00 4.82 -1.150237438e+00 -1.150237438e+00 4.84 -1.120640126e+00 -1.120640126e+00 4.86 -1.088736039e+00 -1.088736039e+00 4.88 -1.054949457e+00 -1.054949457e+00 4.90 -1.019816236e+00 -1.019816236e+00 4.92 -9.835669131e-01 -9.835669131e-01 4.94 -9.466751857e-01 -9.466751857e-01 4.96 -9.096034569e-01 -9.096034569e-01 4.98 -8.727762073e-01 -8.727762073e-01 5.00 -8.368463484e-01 -8.368463484e-01 5.02 -8.022943579e-01 -8.022943579e-01 5.04 -7.698533261e-01 -7.698533261e-01 5.06 -7.394170826e-01 -7.394170826e-01 5.08 -7.115178357e-01 -7.115178357e-01 5.10 -6.860855728e-01 -6.860855728e-01 5.12 -6.634200459e-01 -6.634200459e-01 5.14 -6.435278192e-01 -6.435278192e-01 5.16 -6.261292249e-01 -6.261292249e-01 5.18 -6.105680131e-01 -6.105680131e-01 5.20 -5.964215386e-01 -5.964215386e-01 5.22 -5.832619611e-01 -5.832619611e-01 5.24 -5.705730676e-01 -5.705730676e-01 5.26 -5.578445271e-01 -5.578445271e-01 5.28 -5.445544518e-01 -5.445544518e-01 5.30 -5.302064681e-01 -5.302064681e-01 5.32 -5.143247546e-01 -5.143247546e-01 5.34 -4.964101950e-01 -4.964101950e-01 5.36 -4.764300161e-01 -4.764300161e-01 5.38 -4.544764102e-01 -4.544764102e-01 5.40 -4.314778359e-01 -4.314778359e-01 5.42 -4.076009956e-01 -4.076009956e-01 5.44 -3.832514194e-01 -3.832514194e-01 5.46 -3.588128048e-01 -3.588128048e-01 5.48 -3.343722772e-01 -3.343722772e-01 5.50 -3.103743286e-01 -3.103743286e-01 5.52 -2.872052839e-01 -2.872052839e-01 5.54 -2.650968532e-01 -2.650968532e-01 5.56 -2.443573811e-01 -2.443573811e-01 5.58 -2.254447696e-01 -2.254447696e-01 5.60 -2.084724529e-01 -2.084724529e-01 5.62 -1.933972875e-01 -1.933972875e-01 5.64 -1.805961132e-01 -1.805961132e-01 5.66 -1.699431244e-01 -1.699431244e-01 5.68 -1.610846893e-01 -1.610846893e-01 5.70 -1.536446416e-01 -1.536446416e-01 5.72 -1.472703786e-01 -1.472703786e-01 5.74 -1.416073397e-01 -1.416073397e-01 5.76 -1.362561590e-01 -1.362561590e-01 5.78 -1.307429492e-01 -1.307429492e-01 5.80 -1.245095049e-01 -1.245095049e-01 5.82 -1.169550762e-01 -1.169550762e-01 5.84 -1.075187749e-01 -1.075187749e-01 5.86 -9.525420786e-02 -9.525420786e-02 5.88 -6.308526766e-02 -6.308526766e-02 5.90 -3.584024029e-02 -3.584024029e-02 5.92 -2.956107542e-02 -2.956107542e-02 5.94 -3.830772908e-02 -3.830772908e-02 5.96 -5.031771484e-02 -5.031771484e-02 5.98 -5.667144486e-02 -5.667144486e-02 6.00 -5.380327649e-02 -5.380327649e-02