# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--LAMMPS--ipr1 # composition = AlZr # 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 2022-10-04 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 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 8.027683700e+01 8.027683700e+01 nan nan 0.80 nan nan nan nan 7.704376005e+01 7.704376005e+01 nan nan 0.82 nan nan nan nan 7.390910545e+01 7.390910545e+01 nan nan 0.84 nan nan nan nan 7.087107733e+01 7.087107733e+01 nan nan 0.86 nan nan nan nan 6.792784076e+01 6.792784076e+01 nan nan 0.88 nan nan nan nan 6.507752850e+01 6.507752850e+01 nan nan 0.90 1.113422934e+02 1.113422934e+02 nan nan 6.231824715e+01 6.231824715e+01 nan nan 0.92 1.065606677e+02 1.065606677e+02 nan nan 5.964808285e+01 5.964808285e+01 nan nan 0.94 1.019467077e+02 1.019467077e+02 nan nan 5.706510662e+01 5.706510662e+01 nan nan 0.96 9.749554566e+01 9.749554566e+01 nan nan 5.456737919e+01 5.456737919e+01 nan nan 0.98 9.320241614e+01 9.320241614e+01 2.121744599e+02 2.121744599e+02 5.215295553e+01 5.215295553e+01 nan nan 1.00 8.906265572e+01 8.906265572e+01 2.024409686e+02 2.024409686e+02 4.981988901e+01 4.981988901e+01 1.893043008e+02 1.893043008e+02 1.02 8.507170274e+01 8.507170274e+01 1.931044762e+02 1.931044762e+02 4.756623516e+01 4.756623516e+01 1.811588861e+02 1.811588861e+02 1.04 8.122509684e+01 8.122509684e+01 1.841498012e+02 1.841498012e+02 4.539005520e+01 4.539005520e+01 1.733367980e+02 1.733367980e+02 1.06 7.751847838e+01 7.751847838e+01 1.755623191e+02 1.755623191e+02 4.328941921e+01 4.328941921e+01 1.658229272e+02 1.658229272e+02 1.08 7.394758775e+01 7.394758775e+01 1.673279430e+02 1.673279430e+02 4.126240907e+01 4.126240907e+01 1.586031611e+02 1.586031611e+02 1.10 7.050826461e+01 7.050826461e+01 1.594331042e+02 1.594331042e+02 3.930712108e+01 3.930712108e+01 1.516643230e+02 1.516643230e+02 1.12 6.719644698e+01 6.719644698e+01 1.518647340e+02 1.518647340e+02 3.742166840e+01 3.742166840e+01 1.449941087e+02 1.449941087e+02 1.14 6.400817036e+01 6.400817036e+01 1.446102454e+02 1.446102454e+02 3.560418321e+01 3.560418321e+01 1.385810217e+02 1.385810217e+02 1.16 6.093956663e+01 6.093956663e+01 1.376575159e+02 1.376575159e+02 3.385281868e+01 3.385281868e+01 1.324143095e+02 1.324143095e+02 1.18 5.798686298e+01 5.798686298e+01 1.309948712e+02 1.309948712e+02 3.216575076e+01 3.216575076e+01 1.264839009e+02 1.264839009e+02 1.20 5.514638076e+01 5.514638076e+01 1.246110688e+02 1.246110688e+02 3.054117971e+01 3.054117971e+01 1.207803468e+02 1.207803468e+02 1.22 5.241453424e+01 5.241453424e+01 1.184952825e+02 1.184952825e+02 2.897733157e+01 2.897733157e+01 1.152947646e+02 1.152947646e+02 1.24 4.978782936e+01 4.978782936e+01 1.126370877e+02 1.126370877e+02 2.747245934e+01 2.747245934e+01 1.100187860e+02 1.100187860e+02 1.26 4.726286240e+01 4.726286240e+01 1.070264469e+02 1.070264469e+02 2.602484410e+01 2.602484410e+01 1.049445093e+02 1.049445093e+02 1.28 4.483631863e+01 4.483631863e+01 1.016536954e+02 1.016536954e+02 2.463279597e+01 2.463279597e+01 1.000644558e+02 1.000644558e+02 1.30 4.250497093e+01 4.250497093e+01 9.650952846e+01 9.650952846e+01 2.329465490e+01 2.329465490e+01 9.537153058e+01 9.537153058e+01 1.32 4.026567835e+01 4.026567835e+01 9.158498780e+01 9.158498780e+01 2.200879138e+01 2.200879138e+01 9.085898699e+01 9.085898699e+01 1.34 3.811538468e+01 3.811538468e+01 8.687144946e+01 8.687144946e+01 2.077360703e+01 2.077360703e+01 8.652039511e+01 8.652039511e+01 1.36 3.605111694e+01 3.605111694e+01 8.236061160e+01 8.236061160e+01 1.958753506e+01 1.958753506e+01 8.234961368e+01 8.234961368e+01 1.38 3.406998395e+01 3.406998395e+01 7.804448284e+01 7.804448284e+01 1.844904065e+01 1.844904065e+01 7.834076526e+01 7.834076526e+01 1.40 3.216917477e+01 3.216917477e+01 7.391537108e+01 7.391537108e+01 1.735662126e+01 1.735662126e+01 7.448821437e+01 7.448821437e+01 1.42 3.034595721e+01 3.034595721e+01 6.996587264e+01 6.996587264e+01 1.630880679e+01 1.630880679e+01 7.078654829e+01 7.078654829e+01 1.44 2.859767628e+01 2.859767628e+01 6.618886182e+01 6.618886182e+01 1.530415977e+01 1.530415977e+01 6.723056011e+01 6.723056011e+01 1.46 2.692175268e+01 2.692175268e+01 6.257748084e+01 6.257748084e+01 1.434127535e+01 1.434127535e+01 6.381523409e+01 6.381523409e+01 1.48 2.531568124e+01 2.531568124e+01 5.912513008e+01 5.912513008e+01 1.341878136e+01 1.341878136e+01 6.053573266e+01 6.053573266e+01 1.50 2.377702942e+01 2.377702942e+01 5.582545871e+01 5.582545871e+01 1.253533818e+01 1.253533818e+01 5.738738514e+01 5.738738514e+01 1.52 2.230343570e+01 2.230343570e+01 5.267235568e+01 5.267235568e+01 1.168963867e+01 1.168963867e+01 5.436567788e+01 5.436567788e+01 1.54 2.089260813e+01 2.089260813e+01 4.965994095e+01 4.965994095e+01 1.088040794e+01 1.088040794e+01 5.146624558e+01 5.146624558e+01 1.56 1.954232274e+01 1.954232274e+01 4.678255708e+01 4.678255708e+01 1.010640319e+01 1.010640319e+01 4.868486364e+01 4.868486364e+01 1.58 1.825042207e+01 1.825042207e+01 4.403476115e+01 4.403476115e+01 9.366413421e+00 9.366413421e+00 4.601744149e+01 4.601744149e+01 1.60 1.701481359e+01 1.701481359e+01 4.141131687e+01 4.141131687e+01 8.659259130e+00 8.659259130e+00 4.346001661e+01 4.346001661e+01 1.62 1.583346827e+01 1.583346827e+01 3.890718710e+01 3.890718710e+01 7.983791990e+00 7.983791990e+00 4.100874925e+01 4.100874925e+01 1.64 1.470441906e+01 1.470441906e+01 3.651752649e+01 3.651752649e+01 7.338894488e+00 7.338894488e+00 3.865991768e+01 3.865991768e+01 1.66 1.362575941e+01 1.362575941e+01 3.423767452e+01 3.423767452e+01 6.723479530e+00 6.723479530e+00 3.640991395e+01 3.640991395e+01 1.68 1.259564182e+01 1.259564182e+01 3.206314871e+01 3.206314871e+01 6.136490028e+00 6.136490028e+00 3.425524002e+01 3.425524002e+01 1.70 1.161227640e+01 1.161227640e+01 2.998963806e+01 2.998963806e+01 5.576898462e+00 5.576898462e+00 3.219250421e+01 3.219250421e+01 1.72 1.067392942e+01 1.067392942e+01 2.801299678e+01 2.801299678e+01 5.043706428e+00 5.043706428e+00 3.021841797e+01 3.021841797e+01 1.74 9.778921942e+00 9.778921942e+00 2.612923823e+01 2.612923823e+01 4.535944160e+00 4.535944160e+00 2.832979286e+01 2.832979286e+01 1.76 8.925628391e+00 8.925628391e+00 2.433452901e+01 2.433452901e+01 4.052670050e+00 4.052670050e+00 2.652353772e+01 2.652353772e+01 1.78 8.112475202e+00 8.112475202e+00 2.262518337e+01 2.262518337e+01 3.592970138e+00 3.592970138e+00 2.479665603e+01 2.479665603e+01 1.80 7.337939469e+00 7.337939469e+00 2.099765773e+01 2.099765773e+01 3.155957614e+00 3.155957614e+00 2.314624342e+01 2.314624342e+01 1.82 6.600547615e+00 6.600547615e+00 1.944854544e+01 1.944854544e+01 2.740772289e+00 2.740772289e+00 2.156948521e+01 2.156948521e+01 1.84 5.898874079e+00 5.898874079e+00 1.797457174e+01 1.797457174e+01 2.346580074e+00 2.346580074e+00 2.006365417e+01 2.006365417e+01 1.86 5.231540034e+00 5.231540034e+00 1.657258882e+01 1.657258882e+01 1.972572448e+00 1.972572448e+00 1.862610826e+01 1.862610826e+01 1.88 4.597212123e+00 4.597212123e+00 1.523957119e+01 1.523957119e+01 1.617965919e+00 1.617965919e+00 1.725428852e+01 1.725428852e+01 1.90 3.994601210e+00 3.994601210e+00 1.397261109e+01 1.397261109e+01 1.282001490e+00 1.282001490e+00 1.594571695e+01 1.594571695e+01 1.92 3.422461171e+00 3.422461171e+00 1.276891412e+01 1.276891412e+01 9.639441161e-01 9.639441161e-01 1.469799450e+01 1.469799450e+01 1.94 2.879587688e+00 2.879587688e+00 1.162579507e+01 1.162579507e+01 6.630821627e-01 6.630821627e-01 1.350879906e+01 1.350879906e+01 1.96 2.364817078e+00 2.364817078e+00 1.054067381e+01 1.054067381e+01 3.787268685e-01 3.787268685e-01 1.237588353e+01 1.237588353e+01 1.98 1.877025148e+00 1.877025148e+00 9.511071367e+00 9.511071367e+00 1.102118048e-01 1.102118048e-01 1.129707389e+01 1.129707389e+01 2.00 1.415126058e+00 1.415126058e+00 8.534606202e+00 8.534606202e+00 -1.431076617e-01 -1.431076617e-01 1.027026735e+01 1.027026735e+01 2.02 9.780712270e-01 9.780712270e-01 7.608990520e+00 7.608990520e+00 -3.818548989e-01 -3.818548989e-01 9.293430469e+00 9.293430469e+00 2.04 5.648482436e-01 5.648482436e-01 6.732026782e+00 6.732026782e+00 -6.066325420e-01 -6.066325420e-01 8.364597376e+00 8.364597376e+00 2.06 1.744798136e-01 1.744798136e-01 5.901604322e+00 5.901604322e+00 -8.180230169e-01 -8.180230169e-01 7.481867959e+00 7.481867959e+00 2.08 -1.939772746e-01 -1.939772746e-01 5.115696089e+00 5.115696089e+00 -1.016589059e+00 -1.016589059e+00 6.643406117e+00 6.643406117e+00 2.10 -5.414331643e-01 -5.414331643e-01 4.372355502e+00 4.372355502e+00 -1.202874230e+00 -1.202874230e+00 5.847438033e+00 5.847438033e+00 2.12 -8.687659169e-01 -8.687659169e-01 3.669713427e+00 3.669713427e+00 -1.377403422e+00 -1.377403422e+00 5.092250465e+00 5.092250465e+00 2.14 -1.176822477e+00 -1.176822477e+00 3.005975259e+00 3.005975259e+00 -1.540683362e+00 -1.540683362e+00 4.376189081e+00 4.376189081e+00 2.16 -1.466419620e+00 -1.466419620e+00 2.379418112e+00 2.379418112e+00 -1.693203107e+00 -1.693203107e+00 3.697656807e+00 3.697656807e+00 2.18 -1.738344866e+00 -1.738344866e+00 1.788388110e+00 1.788388110e+00 -1.835434527e+00 -1.835434527e+00 3.055112211e+00 3.055112211e+00 2.20 -1.993357385e+00 -1.993357385e+00 1.231297774e+00 1.231297774e+00 -1.967832790e+00 -1.967832790e+00 2.447067916e+00 2.447067916e+00 2.22 -2.232188872e+00 -2.232188872e+00 7.066235102e-01 7.066235102e-01 -2.090836830e+00 -2.090836830e+00 1.872089031e+00 1.872089031e+00 2.24 -2.455544399e+00 -2.455544399e+00 2.129031888e-01 2.129031888e-01 -2.204869812e+00 -2.204869812e+00 1.328791632e+00 1.328791632e+00 2.26 -2.664103253e+00 -2.664103253e+00 -2.512661959e-01 -2.512661959e-01 -2.310339588e+00 -2.310339588e+00 8.158412491e-01 8.158412491e-01 2.28 -2.858519747e+00 -2.858519747e+00 -6.872307723e-01 -6.872307723e-01 -2.407639144e+00 -2.407639144e+00 3.319513946e-01 3.319513946e-01 2.30 -3.039424014e+00 -3.039424014e+00 -1.096281957e+00 -1.096281957e+00 -2.497147037e+00 -2.497147037e+00 -1.241178766e-01 -1.241178766e-01 2.32 -3.207422773e+00 -3.207422773e+00 -1.479658547e+00 -1.479658547e+00 -2.579227829e+00 -2.579227829e+00 -5.535613860e-01 -5.535613860e-01 2.34 -3.363100089e+00 -3.363100089e+00 -1.838548725e+00 -1.838548725e+00 -2.654232503e+00 -2.654232503e+00 -9.575302119e-01 -9.575302119e-01 2.36 -3.507018095e+00 -3.507018095e+00 -2.174092002e+00 -2.174092002e+00 -2.722498880e+00 -2.722498880e+00 -1.337133044e+00 -1.337133044e+00 2.38 -3.639717713e+00 -3.639717713e+00 -2.487381080e+00 -2.487381080e+00 -2.784352020e+00 -2.784352020e+00 -1.693437512e+00 -1.693437512e+00 2.40 -3.761719338e+00 -3.761719338e+00 -2.779463652e+00 -2.779463652e+00 -2.840104617e+00 -2.840104617e+00 -2.027471471e+00 -2.027471471e+00 2.42 -3.873523521e+00 -3.873523521e+00 -3.051344132e+00 -3.051344132e+00 -2.890057385e+00 -2.890057385e+00 -2.340224271e+00 -2.340224271e+00 2.44 -3.975611616e+00 -3.975611616e+00 -3.303985323e+00 -3.303985323e+00 -2.934499438e+00 -2.934499438e+00 -2.632647991e+00 -2.632647991e+00 2.46 -4.068446424e+00 -4.068446424e+00 -3.538310022e+00 -3.538310022e+00 -2.973708653e+00 -2.973708653e+00 -2.905658639e+00 -2.905658639e+00 2.48 -4.152472806e+00 -4.152472806e+00 -3.755202568e+00 -3.755202568e+00 -3.007952034e+00 -3.007952034e+00 -3.160137329e+00 -3.160137329e+00 2.50 -4.228118292e+00 -4.228118292e+00 -3.955510334e+00 -3.955510334e+00 -3.037486059e+00 -3.037486059e+00 -3.396931425e+00 -3.396931425e+00 2.52 -4.295793660e+00 -4.295793660e+00 -4.140045153e+00 -4.140045153e+00 -3.062557028e+00 -3.062557028e+00 -3.616855656e+00 -3.616855656e+00 2.54 -4.355893508e+00 -4.355893508e+00 -4.309584710e+00 -4.309584710e+00 -3.083401389e+00 -3.083401389e+00 -3.820693199e+00 -3.820693199e+00 2.56 -4.408796803e+00 -4.408796803e+00 -4.464873865e+00 -4.464873865e+00 -3.100246070e+00 -3.100246070e+00 -4.009196745e+00 -4.009196745e+00 2.58 -4.454867417e+00 -4.454867417e+00 -4.606625933e+00 -4.606625933e+00 -3.113308791e+00 -3.113308791e+00 -4.183089517e+00 -4.183089517e+00 2.60 -4.494454649e+00 -4.494454649e+00 -4.735523922e+00 -4.735523922e+00 -3.122798375e+00 -3.122798375e+00 -4.343066280e+00 -4.343066280e+00 2.62 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