# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhou-X-W-Ward-D-K-Foster-M-E--Al-Cu # implementation = 2016--Zhou-X-W--Al-Cu--LAMMPS--ipr1 # composition = AlCu # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 2.00 -1.777838298e+00 -1.777838298e+00 -3.963612507e-01 -3.963612507e-01 -2.553350740e+00 -2.553350740e+00 4.361769752e-02 4.361769752e-02 2.02 -1.904405720e+00 -1.904405720e+00 -6.257450573e-01 -6.257450573e-01 -2.585855606e+00 -2.585855606e+00 -2.154173527e-01 -2.154173527e-01 2.04 -2.021679609e+00 -2.021679609e+00 -8.397144593e-01 -8.397144593e-01 -2.613573738e+00 -2.613573738e+00 -4.599019315e-01 -4.599019315e-01 2.06 -2.130386357e+00 -2.130386357e+00 -1.040198803e+00 -1.040198803e+00 -2.637165218e+00 -2.637165218e+00 -6.907293338e-01 -6.907293338e-01 2.08 -2.231183977e+00 -2.231183977e+00 -1.228735868e+00 -1.228735868e+00 -2.657193167e+00 -2.657193167e+00 -9.084384181e-01 -9.084384181e-01 2.10 -2.324614733e+00 -2.324614733e+00 -1.406858586e+00 -1.406858586e+00 -2.674269757e+00 -2.674269757e+00 -1.113362251e+00 -1.113362251e+00 2.12 -2.410929250e+00 -2.410929250e+00 -1.575403131e+00 -1.575403131e+00 -2.688803190e+00 -2.688803190e+00 -1.305541034e+00 -1.305541034e+00 2.14 -2.490593761e+00 -2.490593761e+00 -1.735002384e+00 -1.735002384e+00 -2.700896231e+00 -2.700896231e+00 -1.485534739e+00 -1.485534739e+00 2.16 -2.563648086e+00 -2.563648086e+00 -1.885868357e+00 -1.885868357e+00 -2.710692874e+00 -2.710692874e+00 -1.653667550e+00 -1.653667550e+00 2.18 -2.630085915e+00 -2.630085915e+00 -2.028229341e+00 -2.028229341e+00 -2.718387819e+00 -2.718387819e+00 -1.810528374e+00 -1.810528374e+00 2.20 -2.689938409e+00 -2.689938409e+00 -2.162327271e+00 -2.162327271e+00 -2.724222154e+00 -2.724222154e+00 -1.956870768e+00 -1.956870768e+00 2.22 -2.743358599e+00 -2.743358599e+00 -2.288409398e+00 -2.288409398e+00 -2.728465324e+00 -2.728465324e+00 -2.093672334e+00 -2.093672334e+00 2.24 -2.790665850e+00 -2.790665850e+00 -2.406714596e+00 -2.406714596e+00 -2.731385105e+00 -2.731385105e+00 -2.221646161e+00 -2.221646161e+00 2.26 -2.832323978e+00 -2.832323978e+00 -2.517458856e+00 -2.517458856e+00 -2.733212675e+00 -2.733212675e+00 -2.341414551e+00 -2.341414551e+00 2.28 -2.868858373e+00 -2.868858373e+00 -2.620822418e+00 -2.620822418e+00 -2.734109058e+00 -2.734109058e+00 -2.453588426e+00 -2.453588426e+00 2.30 -2.900687467e+00 -2.900687467e+00 -2.716870722e+00 -2.716870722e+00 -2.734068883e+00 -2.734068883e+00 -2.558295072e+00 -2.558295072e+00 2.32 -2.928290732e+00 -2.928290732e+00 -2.805792742e+00 -2.805792742e+00 -2.733146670e+00 -2.733146670e+00 -2.655686728e+00 -2.655686728e+00 2.34 -2.951994190e+00 -2.951994190e+00 -2.887686223e+00 -2.887686223e+00 -2.731241042e+00 -2.731241042e+00 -2.745946776e+00 -2.745946776e+00 2.36 -2.971930121e+00 -2.971930121e+00 -2.962578095e+00 -2.962578095e+00 -2.728119029e+00 -2.728119029e+00 -2.829289791e+00 -2.829289791e+00 2.38 -2.988203402e+00 -2.988203402e+00 -3.030508371e+00 -3.030508371e+00 -2.723514003e+00 -2.723514003e+00 -2.905957042e+00 -2.905957042e+00 2.40 -3.000896775e+00 -3.000896775e+00 -3.091543561e+00 -3.091543561e+00 -2.717158580e+00 -2.717158580e+00 -2.976206747e+00 -2.976206747e+00 2.42 -3.010079305e+00 -3.010079305e+00 -3.145788409e+00 -3.145788409e+00 -2.708818436e+00 -2.708818436e+00 -3.040301165e+00 -3.040301165e+00 2.44 -3.015817944e+00 -3.015817944e+00 -3.193394262e+00 -3.193394262e+00 -2.698321612e+00 -2.698321612e+00 -3.098492120e+00 -3.098492120e+00 2.46 -3.018190429e+00 -3.018190429e+00 -3.234561425e+00 -3.234561425e+00 -2.685577580e+00 -2.685577580e+00 -3.150976731e+00 -3.150976731e+00 2.48 -3.017297437e+00 -3.017297437e+00 -3.269534423e+00 -3.269534423e+00 -2.670582592e+00 -2.670582592e+00 -3.197890125e+00 -3.197890125e+00 2.50 -3.013272158e+00 -3.013272158e+00 -3.298591039e+00 -3.298591039e+00 -2.653411192e+00 -2.653411192e+00 -3.239609820e+00 -3.239609820e+00 2.52 -3.006285084e+00 -3.006285084e+00 -3.322027044e+00 -3.322027044e+00 -2.634196679e+00 -2.634196679e+00 -3.276237614e+00 -3.276237614e+00 2.54 -2.996542067e+00 -2.996542067e+00 -3.340138950e+00 -3.340138950e+00 -2.613105403e+00 -2.613105403e+00 -3.307868913e+00 -3.307868913e+00 2.56 -2.984276145e+00 -2.984276145e+00 -3.353208321e+00 -3.353208321e+00 -2.590309853e+00 -2.590309853e+00 -3.334567206e+00 -3.334567206e+00 2.58 -2.969733249e+00 -2.969733249e+00 -3.361373655e+00 -3.361373655e+00 -2.565854219e+00 -2.565854219e+00 -3.356449092e+00 -3.356449092e+00 2.60 -2.953154579e+00 -2.953154579e+00 -3.364926794e+00 -3.364926794e+00 -2.539935823e+00 -2.539935823e+00 -3.373600368e+00 -3.373600368e+00 2.62 -2.934753487e+00 -2.934753487e+00 -3.364242673e+00 -3.364242673e+00 -2.512839382e+00 -2.512839382e+00 -3.386095001e+00 -3.386095001e+00 2.64 -2.914719485e+00 -2.914719485e+00 -3.359444828e+00 -3.359444828e+00 -2.484593373e+00 -2.484593373e+00 -3.394013112e+00 -3.394013112e+00 2.66 -2.893074105e+00 -2.893074105e+00 -3.350663265e+00 -3.350663265e+00 -2.455227823e+00 -2.455227823e+00 -3.397443099e+00 -3.397443099e+00 2.68 -2.870023136e+00 -2.870023136e+00 -3.338033928e+00 -3.338033928e+00 -2.424774071e+00 -2.424774071e+00 -3.396482966e+00 -3.396482966e+00 2.70 -2.845560612e+00 -2.845560612e+00 -3.321698494e+00 -3.321698494e+00 -2.393264877e+00 -2.393264877e+00 -3.391241357e+00 -3.391241357e+00 2.72 -2.819625521e+00 -2.819625521e+00 -3.301803419e+00 -3.301803419e+00 -2.360734213e+00 -2.360734213e+00 -3.381837245e+00 -3.381837245e+00 2.74 -2.792124388e+00 -2.792124388e+00 -3.278498862e+00 -3.278498862e+00 -2.327217172e+00 -2.327217172e+00 -3.368398595e+00 -3.368398595e+00 2.76 -2.762945940e+00 -2.762945940e+00 -3.251937283e+00 -3.251937283e+00 -2.292749868e+00 -2.292749868e+00 -3.351050882e+00 -3.351050882e+00 2.78 -2.731978191e+00 -2.731978191e+00 -3.222271763e+00 -3.222271763e+00 -2.257369296e+00 -2.257369296e+00 -3.329941963e+00 -3.329941963e+00 2.80 -2.699125831e+00 -2.699125831e+00 -3.189654008e+00 -3.189654008e+00 -2.221113202e+00 -2.221113202e+00 -3.305219189e+00 -3.305219189e+00 2.82 -2.664325300e+00 -2.664325300e+00 -3.154232189e+00 -3.154232189e+00 -2.184019918e+00 -2.184019918e+00 -3.277017784e+00 -3.277017784e+00 2.84 -2.627555352e+00 -2.627555352e+00 -3.116148708e+00 -3.116148708e+00 -2.146128214e+00 -2.146128214e+00 -3.245470171e+00 -3.245470171e+00 2.86 -2.588841514e+00 -2.588841514e+00 -3.075538101e+00 -3.075538101e+00 -2.107477119e+00 -2.107477119e+00 -3.210704717e+00 -3.210704717e+00 2.88 -2.548254087e+00 -2.548254087e+00 -3.032525212e+00 -3.032525212e+00 -2.068105749e+00 -2.068105749e+00 -3.172774727e+00 -3.172774727e+00 2.90 -2.505900451e+00 -2.505900451e+00 -2.987223868e+00 -2.987223868e+00 -2.028053116e+00 -2.028053116e+00 -3.131905086e+00 -3.131905086e+00 2.92 -2.461913524e+00 -2.461913524e+00 -2.939736338e+00 -2.939736338e+00 -1.987357936e+00 -1.987357936e+00 -3.088210757e+00 -3.088210757e+00 2.94 -2.416438717e+00 -2.416438717e+00 -2.890153642e+00 -2.890153642e+00 -1.946058429e+00 -1.946058429e+00 -3.041802888e+00 -3.041802888e+00 2.96 -2.369620671e+00 -2.369620671e+00 -2.838556863e+00 -2.838556863e+00 -1.904192102e+00 -1.904192102e+00 -2.992800913e+00 -2.992800913e+00 2.98 -2.321466528e+00 -2.321466528e+00 -2.785019580e+00 -2.785019580e+00 -1.861795569e+00 -1.861795569e+00 -2.941332552e+00 -2.941332552e+00 3.00 -2.272199708e+00 -2.272199708e+00 -2.729611051e+00 -2.729611051e+00 -1.818904318e+00 -1.818904318e+00 -2.887532988e+00 -2.887532988e+00 3.02 -2.222044161e+00 -2.222044161e+00 -2.672400063e+00 -2.672400063e+00 -1.775552524e+00 -1.775552524e+00 -2.831543441e+00 -2.831543441e+00 3.04 -2.171048664e+00 -2.171048664e+00 -2.613459004e+00 -2.613459004e+00 -1.731772835e+00 -1.731772835e+00 -2.773509205e+00 -2.773509205e+00 3.06 -2.119259982e+00 -2.119259982e+00 -2.552867685e+00 -2.552867685e+00 -1.687596202e+00 -1.687596202e+00 -2.713577448e+00 -2.713577448e+00 3.08 -2.066722589e+00 -2.066722589e+00 -2.490716407e+00 -2.490716407e+00 -1.643051691e+00 -1.643051691e+00 -2.651894689e+00 -2.651894689e+00 3.10 -2.013478453e+00 -2.013478453e+00 -2.427107861e+00 -2.427107861e+00 -1.598166333e+00 -1.598166333e+00 -2.588585779e+00 -2.588585779e+00 3.12 -1.959566819e+00 -1.959566819e+00 -2.362157540e+00 -2.362157540e+00 -1.552964978e+00 -1.552964978e+00 -2.523801737e+00 -2.523801737e+00 3.14 -1.905024084e+00 -1.905024084e+00 -2.295992651e+00 -2.295992651e+00 -1.507470220e+00 -1.507470220e+00 -2.457697523e+00 -2.457697523e+00 3.16 -1.849883692e+00 -1.849883692e+00 -2.228749426e+00 -2.228749426e+00 -1.461702330e+00 -1.461702330e+00 -2.390391459e+00 -2.390391459e+00 3.18 -1.794176079e+00 -1.794176079e+00 -2.160569277e+00 -2.160569277e+00 -1.415679243e+00 -1.415679243e+00 -2.321993771e+00 -2.321993771e+00 3.20 -1.737928738e+00 -1.737928738e+00 -2.091594065e+00 -2.091594065e+00 -1.369416624e+00 -1.369416624e+00 -2.252604627e+00 -2.252604627e+00 3.22 -1.681166358e+00 -1.681166358e+00 -2.021959797e+00 -2.021959797e+00 -1.322927993e+00 -1.322927993e+00 -2.182312366e+00 -2.182312366e+00 3.24 -1.623911077e+00 -1.623911077e+00 -1.951785958e+00 -1.951785958e+00 -1.276224942e+00 -1.276224942e+00 -2.111192062e+00 -2.111192062e+00 3.26 -1.566182893e+00 -1.566182893e+00 -1.881168552e+00 -1.881168552e+00 -1.229317472e+00 -1.229317472e+00 -2.039304687e+00 -2.039304687e+00 3.28 -1.508000223e+00 -1.508000223e+00 -1.810247699e+00 -1.810247699e+00 -1.182214435e+00 -1.182214435e+00 -1.966697024e+00 -1.966697024e+00 3.30 -1.449380653e+00 -1.449380653e+00 -1.739091759e+00 -1.739091759e+00 -1.134924136e+00 -1.134924136e+00 -1.893402545e+00 -1.893402545e+00 3.32 -1.390341912e+00 -1.390341912e+00 -1.667749147e+00 -1.667749147e+00 -1.087455085e+00 -1.087455085e+00 -1.819443355e+00 -1.819443355e+00 3.34 -1.330903102e+00 -1.330903102e+00 -1.596248591e+00 -1.596248591e+00 -1.039816969e+00 -1.039816969e+00 -1.744833301e+00 -1.744833301e+00 3.36 -1.271086174e+00 -1.271086174e+00 -1.524601123e+00 -1.524601123e+00 -9.920217870e-01 -9.920217870e-01 -1.669582121e+00 -1.669582121e+00 3.38 -1.210917734e+00 -1.210917734e+00 -1.452804054e+00 -1.452804054e+00 -9.440852507e-01 -9.440852507e-01 -1.593700595e+00 -1.593700595e+00 3.40 -1.150431192e+00 -1.150431192e+00 -1.380846893e+00 -1.380846893e+00 -8.960284369e-01 -8.960284369e-01 -1.517206416e+00 -1.517206416e+00 3.42 -1.089669188e+00 -1.089669188e+00 -1.308718885e+00 -1.308718885e+00 -8.478796501e-01 -8.478796501e-01 -1.440130439e+00 -1.440130439e+00 3.44 -1.028686435e+00 -1.028686435e+00 -1.236417937e+00 -1.236417937e+00 -7.996766043e-01 -7.996766043e-01 -1.362523117e+00 -1.362523117e+00 3.46 -9.675528123e-01 -9.675528123e-01 -1.163960054e+00 -1.163960054e+00 -7.514687860e-01 -7.514687860e-01 -1.284460656e+00 -1.284460656e+00 3.48 -9.063567935e-01 -9.063567935e-01 -1.091388817e+00 -1.091388817e+00 -7.033200671e-01 -7.033200671e-01 -1.206050751e+00 -1.206050751e+00 3.50 -8.452090128e-01 -8.452090128e-01 -1.018784061e+00 -1.018784061e+00 -6.553114208e-01 -6.553114208e-01 -1.127437593e+00 -1.127437593e+00 3.52 -7.842459116e-01 -7.842459116e-01 -9.462692536e-01 -9.462692536e-01 -6.075436882e-01 -6.075436882e-01 -1.048806074e+00 -1.048806074e+00 3.54 -7.236332412e-01 -7.236332412e-01 -8.740171085e-01 -8.740171085e-01 -5.601402259e-01 -5.601402259e-01 -9.703850125e-01 -9.703850125e-01 3.56 -6.635691940e-01 -6.635691940e-01 -8.022532064e-01 -8.022532064e-01 -5.132492608e-01 -5.132492608e-01 -8.924493702e-01 -8.924493702e-01 3.58 -6.042867457e-01 -6.042867457e-01 -7.312573691e-01 -7.312573691e-01 -4.670456308e-01 -4.670456308e-01 -8.153168978e-01 -8.153168978e-01 3.60 -5.460548843e-01 -5.460548843e-01 -6.613628125e-01 -6.613628125e-01 -4.217316637e-01 -4.217316637e-01 -7.393689580e-01 -7.393689580e-01 3.62 -4.891781760e-01 -4.891781760e-01 -5.929460134e-01 -5.929460134e-01 -3.775367739e-01 -3.775367739e-01 -6.649783961e-01 -6.649783961e-01 3.64 -4.339941330e-01 -4.339941330e-01 -5.264389143e-01 -5.264389143e-01 -3.347153690e-01 -3.347153690e-01 -5.926371760e-01 -5.926371760e-01 3.66 -3.808677999e-01 -3.808677999e-01 -4.622218720e-01 -4.622218720e-01 -2.935426201e-01 -2.935426201e-01 -5.228274942e-01 -5.228274942e-01 3.68 -3.301830686e-01 -3.301830686e-01 -4.009030823e-01 -4.009030823e-01 -2.543077234e-01 -2.543077234e-01 -4.560511748e-01 -4.560511748e-01 3.70 -2.823303086e-01 -2.823303086e-01 -3.429644359e-01 -3.429644359e-01 -2.173043371e-01 -2.173043371e-01 -3.928155921e-01 -3.928155921e-01 3.72 -2.376901762e-01 -2.376901762e-01 -2.888765927e-01 -2.888765927e-01 -1.828180858e-01 -1.828180858e-01 -3.336146569e-01 -3.336146569e-01 3.74 -1.966138207e-01 -1.966138207e-01 -2.390749381e-01 -2.390749381e-01 -1.511112937e-01 -1.511112937e-01 -2.789061372e-01 -2.789061372e-01 3.76 -1.594001786e-01 -1.594001786e-01 -1.939320042e-01 -1.939320042e-01 -1.224054626e-01 -1.224054626e-01 -2.290864403e-01 -2.290864403e-01 3.78 -1.262715943e-01 -1.262715943e-01 -1.537278841e-01 -1.537278841e-01 -9.686242037e-02 -9.686242037e-02 -1.844647718e-01 -1.844647718e-01 3.80 -9.734952939e-02 -9.734952939e-02 -1.186208123e-01 -1.186208123e-01 -7.456550486e-02 -7.456550486e-02 -1.452393326e-01 -1.452393326e-01 3.82 -7.263267502e-02 -7.263267502e-02 -8.862064105e-02 -8.862064105e-02 -5.550273262e-02 -5.550273262e-02 -1.114788007e-01 -1.114788007e-01 3.84 -5.198093003e-02 -5.198093003e-02 -6.356885117e-02 -6.356885117e-02 -3.955557815e-02 -3.955557815e-02 -8.311251720e-02 -8.311251720e-02 3.86 -3.511416726e-02 -3.511416726e-02 -4.313321910e-02 -4.313321910e-02 -2.650408164e-02 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