# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = OTa # 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 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan 3.701295292e+02 3.701295292e+02 nan nan 0.94 nan nan nan nan 3.378776268e+02 3.378776268e+02 nan nan 0.96 nan nan nan nan 3.066128477e+02 3.066128477e+02 nan nan 0.98 nan nan nan nan 2.769222211e+02 2.769222211e+02 nan nan 1.00 nan nan nan nan 2.491490478e+02 2.491490478e+02 nan nan 1.02 nan nan nan nan 2.234633878e+02 2.234633878e+02 nan nan 1.04 nan nan nan nan 1.999146476e+02 1.999146476e+02 nan nan 1.06 2.896229147e+02 2.896229147e+02 nan nan 1.784704979e+02 1.784704979e+02 nan nan 1.08 2.595649027e+02 2.595649027e+02 nan nan 1.590454054e+02 1.590454054e+02 nan nan 1.10 2.324107217e+02 2.324107217e+02 nan nan 1.415213098e+02 1.415213098e+02 nan nan 1.12 2.079532041e+02 2.079532041e+02 nan nan 1.257623918e+02 1.257623918e+02 nan nan 1.14 1.859743133e+02 1.859743133e+02 nan nan 1.116254253e+02 1.116254253e+02 nan nan 1.16 1.662557430e+02 1.662557430e+02 2.374421845e+02 2.374421845e+02 9.896685533e+01 9.896685533e+01 nan nan 1.18 1.485859100e+02 1.485859100e+02 2.132245399e+02 2.132245399e+02 8.764747041e+01 8.764747041e+01 4.342776877e+02 4.342776877e+02 1.20 1.327643266e+02 1.327643266e+02 1.915066429e+02 1.915066429e+02 7.753532789e+01 7.753532789e+01 3.918956102e+02 3.918956102e+02 1.22 1.186041008e+02 1.186041008e+02 1.720370401e+02 1.720370401e+02 6.850742924e+01 6.850742924e+01 3.534845516e+02 3.534845516e+02 1.24 1.059331166e+02 1.059331166e+02 1.545841375e+02 1.545841375e+02 6.045051635e+01 6.045051635e+01 3.187437499e+02 3.187437499e+02 1.26 9.459431284e+01 9.459431284e+01 1.389365592e+02 1.389365592e+02 5.326126466e+01 5.326126466e+01 2.873720460e+02 2.873720460e+02 1.28 8.444536135e+01 8.444536135e+01 1.249027092e+02 1.249027092e+02 4.684607631e+01 4.684607631e+01 2.590760201e+02 2.590760201e+02 1.30 7.535796701e+01 7.535796701e+01 1.123098276e+02 1.123098276e+02 4.112062025e+01 4.112062025e+01 2.335753401e+02 2.335753401e+02 1.32 6.721694756e+01 6.721694756e+01 1.010027551e+02 1.010027551e+02 3.600922513e+01 3.600922513e+01 2.106060597e+02 2.106060597e+02 1.34 5.991920411e+01 5.991920411e+01 9.084255211e+01 9.084255211e+01 3.144419885e+01 3.144419885e+01 1.899224267e+02 1.899224267e+02 1.36 5.337265864e+01 5.337265864e+01 8.170507392e+01 8.170507392e+01 2.736512562e+01 2.736512562e+01 1.712976264e+02 1.712976264e+02 1.38 4.749520878e+01 4.749520878e+01 7.347957029e+01 7.347957029e+01 2.371817429e+01 2.371817429e+01 1.545237805e+02 1.545237805e+02 1.40 4.221373180e+01 4.221373180e+01 6.606735062e+01 6.606735062e+01 2.045543899e+01 2.045543899e+01 1.394114395e+02 1.394114395e+02 1.42 3.746315614e+01 3.746315614e+01 5.938053985e+01 5.938053985e+01 1.753432447e+01 1.753432447e+01 1.257887450e+02 1.257887450e+02 1.44 3.318560956e+01 3.318560956e+01 5.334093692e+01 5.334093692e+01 1.491698227e+01 1.491698227e+01 1.135003910e+02 1.135003910e+02 1.46 2.932964665e+01 2.932964665e+01 4.787897948e+01 4.787897948e+01 1.256979947e+01 1.256979947e+01 1.024064781e+02 1.024064781e+02 1.48 2.584955421e+01 2.584955421e+01 4.293281284e+01 4.293281284e+01 1.046293908e+01 1.046293908e+01 9.238132610e+01 9.238132610e+01 1.50 2.270473050e+01 2.270473050e+01 3.844745769e+01 3.844745769e+01 8.569929407e+00 8.569929407e+00 8.331229056e+01 8.331229056e+01 1.52 1.985913271e+01 1.985913271e+01 3.437406916e+01 3.437406916e+01 6.867298717e+00 6.867298717e+00 7.509861527e+01 7.509861527e+01 1.54 1.728078645e+01 1.728078645e+01 3.066927888e+01 3.066927888e+01 5.334250994e+00 5.334250994e+00 6.765033928e+01 6.765033928e+01 1.56 1.494135093e+01 1.494135093e+01 2.729461157e+01 2.729461157e+01 3.952378628e+00 3.952378628e+00 6.088727078e+01 6.088727078e+01 1.58 1.281573351e+01 1.281573351e+01 2.421596772e+01 2.421596772e+01 2.705407849e+00 2.705407849e+00 5.473803395e+01 5.473803395e+01 1.60 1.088174794e+01 1.088174794e+01 2.140316474e+01 2.140316474e+01 1.578973086e+00 1.578973086e+00 4.913919038e+01 4.913919038e+01 1.62 9.119810798e+00 9.119810798e+00 1.882952935e+01 1.882952935e+01 5.604166738e-01 5.604166738e-01 4.403443464e+01 4.403443464e+01 1.64 7.512671528e+00 7.512671528e+00 1.647153487e+01 1.647153487e+01 -3.613892259e-01 -3.613892259e-01 3.937386118e+01 3.937386118e+01 1.66 6.045171742e+00 6.045171742e+00 1.430847780e+01 1.430847780e+01 -1.196201317e+00 -1.196201317e+00 3.511329893e+01 3.511329893e+01 1.68 4.704030103e+00 4.704030103e+00 1.232218865e+01 1.232218865e+01 -1.952546930e+00 -1.952546930e+00 3.121370908e+01 3.121370908e+01 1.70 3.477649562e+00 3.477649562e+00 1.049677276e+01 1.049677276e+01 -2.637851004e+00 -2.637851004e+00 2.764064134e+01 2.764064134e+01 1.72 2.355944133e+00 2.355944133e+00 8.818377356e+00 8.818377356e+00 -3.258550148e+00 -3.258550148e+00 2.436374386e+01 2.436374386e+01 1.74 1.330182753e+00 1.330182753e+00 7.274981437e+00 7.274981437e+00 -3.820195422e+00 -3.820195422e+00 2.135632189e+01 2.135632189e+01 1.76 3.928480934e-01 3.928480934e-01 5.856205843e+00 5.856205843e+00 -4.327545230e+00 -4.327545230e+00 1.859494084e+01 1.859494084e+01 1.78 -4.624937294e-01 -4.624937294e-01 4.553137897e+00 4.553137897e+00 -4.784651049e+00 -4.784651049e+00 1.605906613e+01 1.605906613e+01 1.80 -1.241432633e+00 -1.241432633e+00 3.358010617e+00 3.358010617e+00 -5.195016025e+00 -5.195016025e+00 1.373057798e+01 1.373057798e+01 1.82 -1.949123507e+00 -1.949123507e+00 2.263656073e+00 2.263656073e+00 -5.561866610e+00 -5.561866610e+00 1.159307889e+01 1.159307889e+01 1.84 -2.590410678e+00 -2.590410678e+00 1.263338147e+00 1.263338147e+00 -5.888234634e+00 -5.888234634e+00 9.631597118e+00 9.631597118e+00 1.86 -3.169846335e+00 -3.169846335e+00 3.507267637e-01 3.507267637e-01 -6.176968736e+00 -6.176968736e+00 7.832446579e+00 7.832446579e+00 1.88 -3.691707036e+00 -3.691707036e+00 -4.801252257e-01 -4.801252257e-01 -6.430744579e+00 -6.430744579e+00 6.183102801e+00 6.183102801e+00 1.90 -4.160009313e+00 -4.160009313e+00 -1.234803885e+00 -1.234803885e+00 -6.652074522e+00 -6.652074522e+00 4.672091998e+00 4.672091998e+00 1.92 -4.578524429e+00 -4.578524429e+00 -1.918554835e+00 -1.918554835e+00 -6.843316776e+00 -6.843316776e+00 3.288891893e+00 3.288891893e+00 1.94 -4.950792341e+00 -4.950792341e+00 -2.536302755e+00 -2.536302755e+00 -7.006684073e+00 -7.006684073e+00 2.023843017e+00 2.023843017e+00 1.96 -5.280134891e+00 -5.280134891e+00 -3.092669807e+00 -3.092669807e+00 -7.144251875e+00 -7.144251875e+00 8.680693204e-01 8.680693204e-01 1.98 -5.569668286e+00 -5.569668286e+00 -3.591993046e+00 -3.591993046e+00 -7.257966139e+00 -7.257966139e+00 -1.865929514e-01 -1.865929514e-01 2.00 -5.822314893e+00 -5.822314893e+00 -4.038340861e+00 -4.038340861e+00 -7.349650668e+00 -7.349650668e+00 -1.147659021e+00 -1.147659021e+00 2.02 -6.040814388e+00 -6.040814388e+00 -4.435528509e+00 -4.435528509e+00 -7.421014064e+00 -7.421014064e+00 -2.022052829e+00 -2.022052829e+00 2.04 -6.227734292e+00 -6.227734292e+00 -4.787132783e+00 -4.787132783e+00 -7.473656310e+00 -7.473656310e+00 -2.816158497e+00 -2.816158497e+00 2.06 -6.385479931e+00 -6.385479931e+00 -5.096505872e+00 -5.096505872e+00 -7.509074988e+00 -7.509074988e+00 -3.535866653e+00 -3.535866653e+00 2.08 -6.516303846e+00 -6.516303846e+00 -5.366788436e+00 -5.366788436e+00 -7.528671165e+00 -7.528671165e+00 -4.186616207e+00 -4.186616207e+00 2.10 -6.622314686e+00 -6.622314686e+00 -5.600921971e+00 -5.600921971e+00 -7.533754957e+00 -7.533754957e+00 -4.773432074e+00 -4.773432074e+00 2.12 -6.705485604e+00 -6.705485604e+00 -5.801660463e+00 -5.801660463e+00 -7.525550787e+00 -7.525550787e+00 -5.300959307e+00 -5.300959307e+00 2.14 -6.767662195e+00 -6.767662195e+00 -5.971581410e+00 -5.971581410e+00 -7.505202354e+00 -7.505202354e+00 -5.773494035e+00 -5.773494035e+00 2.16 -6.810569992e+00 -6.810569992e+00 -6.113096209e+00 -6.113096209e+00 -7.473777330e+00 -7.473777330e+00 -6.195011552e+00 -6.195011552e+00 2.18 -6.835821539e+00 -6.835821539e+00 -6.228459975e+00 -6.228459975e+00 -7.432271796e+00 -7.432271796e+00 -6.569191878e+00 -6.569191878e+00 2.20 -6.844923079e+00 -6.844923079e+00 -6.319780797e+00 -6.319780797e+00 -7.381614428e+00 -7.381614428e+00 -6.899443070e+00 -6.899443070e+00 2.22 -6.839280863e+00 -6.839280863e+00 -6.389028480e+00 -6.389028480e+00 -7.322670456e+00 -7.322670456e+00 -7.188927289e+00 -7.188927289e+00 2.24 -6.820207110e+00 -6.820207110e+00 -6.438042790e+00 -6.438042790e+00 -7.256245392e+00 -7.256245392e+00 -7.440600810e+00 -7.440600810e+00 2.26 -6.788925623e+00 -6.788925623e+00 -6.468541233e+00 -6.468541233e+00 -7.183088553e+00 -7.183088553e+00 -7.657237470e+00 -7.657237470e+00 2.28 -6.746577106e+00 -6.746577106e+00 -6.482126399e+00 -6.482126399e+00 -7.103896380e+00 -7.103896380e+00 -7.841439480e+00 -7.841439480e+00 2.30 -6.694224165e+00 -6.694224165e+00 -6.480292880e+00 -6.480292880e+00 -7.019315568e+00 -7.019315568e+00 -7.995647298e+00 -7.995647298e+00 2.32 -6.632856036e+00 -6.632856036e+00 -6.464433804e+00 -6.464433804e+00 -6.929946012e+00 -6.929946012e+00 -8.122148942e+00 -8.122148942e+00 2.34 -6.563393046e+00 -6.563393046e+00 -6.435846988e+00 -6.435846988e+00 -6.836343584e+00 -6.836343584e+00 -8.223088798e+00 -8.223088798e+00 2.36 -6.486690813e+00 -6.486690813e+00 -6.395740750e+00 -6.395740750e+00 -6.739022739e+00 -6.739022739e+00 -8.300475924e+00 -8.300475924e+00 2.38 -6.403544214e+00 -6.403544214e+00 -6.345239380e+00 -6.345239380e+00 -6.638458972e+00 -6.638458972e+00 -8.356191907e+00 -8.356191907e+00 2.40 -6.314691128e+00 -6.314691128e+00 -6.285388297e+00 -6.285388297e+00 -6.535091116e+00 -6.535091116e+00 -8.391998267e+00 -8.391998267e+00 2.42 -6.220815956e+00 -6.220815956e+00 -6.217158919e+00 -6.217158919e+00 -6.429323498e+00 -6.429323498e+00 -8.409543457e+00 -8.409543457e+00 2.44 -6.122552950e+00 -6.122552950e+00 -6.141453240e+00 -6.141453240e+00 -6.321527962e+00 -6.321527962e+00 -8.410369472e+00 -8.410369472e+00 2.46 -6.020489341e+00 -6.020489341e+00 -6.059108155e+00 -6.059108155e+00 -6.212045746e+00 -6.212045746e+00 -8.395918081e+00 -8.395918081e+00 2.48 -5.915168297e+00 -5.915168297e+00 -5.970899522e+00 -5.970899522e+00 -6.101189240e+00 -6.101189240e+00 -8.367536718e+00 -8.367536718e+00 2.50 -5.807091698e+00 -5.807091698e+00 -5.877546001e+00 -5.877546001e+00 -5.989243607e+00 -5.989243607e+00 -8.326484038e+00 -8.326484038e+00 2.52 -5.696722762e+00 -5.696722762e+00 -5.779712657e+00 -5.779712657e+00 -5.876468284e+00 -5.876468284e+00 -8.273935163e+00 -8.273935163e+00 2.54 -5.584488507e+00 -5.584488507e+00 -5.678014364e+00 -5.678014364e+00 -5.763098355e+00 -5.763098355e+00 -8.210986633e+00 -8.210986633e+00 2.56 -5.470782079e+00 -5.470782079e+00 -5.573019003e+00 -5.573019003e+00 -5.649345796e+00 -5.649345796e+00 -8.138661077e+00 -8.138661077e+00 2.58 -5.355964937e+00 -5.355964937e+00 -5.465250473e+00 -5.465250473e+00 -5.535400594e+00 -5.535400594e+00 -8.057911619e+00 -8.057911619e+00 2.60 -5.240368916e+00 -5.240368916e+00 -5.355191529e+00 -5.355191529e+00 -5.421431727e+00 -5.421431727e+00 -7.969626043e+00 -7.969626043e+00 2.62 -5.124298160e+00 -5.124298160e+00 -5.243286445e+00 -5.243286445e+00 -5.307588003e+00 -5.307588003e+00 -7.874630711e+00 -7.874630711e+00 2.64 -5.008030947e+00 -5.008030947e+00 -5.129943527e+00 -5.129943527e+00 -5.193998739e+00 -5.193998739e+00 -7.773694266e+00 -7.773694266e+00 2.66 -4.891821407e+00 -4.891821407e+00 -5.015537476e+00 -5.015537476e+00 -5.080774270e+00 -5.080774270e+00 -7.667531128e+00 -7.667531128e+00 2.68 -4.775901132e+00 -4.775901132e+00 -4.900411599e+00 -4.900411599e+00 -4.968006251e+00 -4.968006251e+00 -7.556804781e+00 -7.556804781e+00 2.70 -4.660480691e+00 -4.660480691e+00 -4.784879907e+00 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