# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = CPd # 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 2024-11-27 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 1.051082123e+03 1.051082123e+03 nan nan 0.74 nan nan nan nan 9.778930599e+02 9.778930599e+02 nan nan 0.76 nan nan nan nan 9.093350485e+02 9.093350485e+02 nan nan 0.78 nan nan nan nan 8.451419389e+02 8.451419389e+02 nan nan 0.80 nan nan nan nan 7.850610520e+02 7.850610520e+02 nan nan 0.82 nan nan nan nan 7.288526421e+02 7.288526421e+02 nan nan 0.84 1.062195184e+03 1.062195184e+03 nan nan 6.762893671e+02 6.762893671e+02 nan nan 0.86 9.859045821e+02 9.859045821e+02 nan nan 6.271557684e+02 6.271557684e+02 nan nan 0.88 9.146389301e+02 9.146389301e+02 nan nan 5.812477619e+02 5.812477619e+02 nan nan 0.90 8.480977136e+02 8.480977136e+02 nan nan 5.383721407e+02 5.383721407e+02 nan nan 0.92 7.859956641e+02 7.859956641e+02 1.065287576e+03 1.065287576e+03 4.983460896e+02 4.983460896e+02 nan nan 0.94 7.280622878e+02 7.280622878e+02 9.909639538e+02 9.909639538e+02 4.609967146e+02 4.609967146e+02 1.307283921e+03 1.307283921e+03 0.96 6.740413691e+02 6.740413691e+02 9.212505370e+02 9.212505370e+02 4.261605842e+02 4.261605842e+02 1.216022837e+03 1.216022837e+03 0.98 6.236904574e+02 6.236904574e+02 8.559070197e+02 8.559070197e+02 3.936832869e+02 3.936832869e+02 1.130535531e+03 1.130535531e+03 1.00 5.767803415e+02 5.767803415e+02 7.947010649e+02 7.947010649e+02 3.634190018e+02 3.634190018e+02 1.050501168e+03 1.050501168e+03 1.02 5.330945173e+02 5.330945173e+02 7.374086050e+02 7.374086050e+02 3.352300844e+02 3.352300844e+02 9.756126519e+02 9.756126519e+02 1.04 4.924286525e+02 4.924286525e+02 6.838140440e+02 6.838140440e+02 3.089866671e+02 3.089866671e+02 9.055764936e+02 9.055764936e+02 1.06 4.545900540e+02 4.545900540e+02 6.337103752e+02 6.337103752e+02 2.845662744e+02 2.845662744e+02 8.401126075e+02 8.401126075e+02 1.08 4.193971380e+02 4.193971380e+02 5.868992260e+02 5.868992260e+02 2.618534528e+02 2.618534528e+02 7.789540611e+02 7.789540611e+02 1.10 3.866789093e+02 3.866789093e+02 5.431908399e+02 5.431908399e+02 2.407394149e+02 2.407394149e+02 7.218467778e+02 7.218467778e+02 1.12 3.562744493e+02 3.562744493e+02 5.024040047e+02 5.024040047e+02 2.211216982e+02 2.211216982e+02 6.685492047e+02 6.685492047e+02 1.14 3.280324161e+02 3.280324161e+02 4.643659365e+02 4.643659365e+02 2.029038378e+02 2.029038378e+02 6.188319516e+02 6.188319516e+02 1.16 3.018105581e+02 3.018105581e+02 4.289121253e+02 4.289121253e+02 1.859950528e+02 1.859950528e+02 5.724774078e+02 5.724774078e+02 1.18 2.774752423e+02 2.774752423e+02 3.958861505e+02 3.958861505e+02 1.703099466e+02 1.703099466e+02 5.292793424e+02 5.292793424e+02 1.20 2.549009977e+02 2.549009977e+02 3.651394701e+02 3.651394701e+02 1.557682199e+02 1.557682199e+02 4.890424927e+02 4.890424927e+02 1.22 2.339700756e+02 2.339700756e+02 3.365311915e+02 3.365311915e+02 1.422943966e+02 1.422943966e+02 4.515821456e+02 4.515821456e+02 1.24 2.145720267e+02 2.145720267e+02 3.099278258e+02 3.099278258e+02 1.298175629e+02 1.298175629e+02 4.167237151e+02 4.167237151e+02 1.26 1.966032952e+02 1.966032952e+02 2.852030311e+02 2.852030311e+02 1.182711172e+02 1.182711172e+02 3.843023192e+02 3.843023192e+02 1.28 1.799668299e+02 1.799668299e+02 2.622373481e+02 2.622373481e+02 1.075925330e+02 1.075925330e+02 3.541623598e+02 3.541623598e+02 1.30 1.645717135e+02 1.645717135e+02 2.409179302e+02 2.409179302e+02 9.772313227e+01 9.772313227e+01 3.261571065e+02 3.261571065e+02 1.32 1.503328080e+02 1.503328080e+02 2.211382719e+02 2.211382719e+02 8.860787025e+01 8.860787025e+01 3.001482873e+02 3.001482873e+02 1.34 1.371704175e+02 1.371704175e+02 2.027979365e+02 2.027979365e+02 8.019513042e+01 8.019513042e+01 2.760056877e+02 2.760056877e+02 1.36 1.250099678e+02 1.250099678e+02 1.858022858e+02 1.858022858e+02 7.243652988e+01 7.243652988e+01 2.536067591e+02 2.536067591e+02 1.38 1.137817016e+02 1.137817016e+02 1.700622129e+02 1.700622129e+02 6.528673439e+01 6.528673439e+01 2.328362377e+02 2.328362377e+02 1.40 1.034203898e+02 1.034203898e+02 1.554938798e+02 1.554938798e+02 5.870328277e+01 5.870328277e+01 2.135857757e+02 2.135857757e+02 1.42 9.386505789e+01 9.386505789e+01 1.420184603e+02 1.420184603e+02 5.264642037e+01 5.264642037e+01 1.957535833e+02 1.957535833e+02 1.44 8.505872709e+01 8.505872709e+01 1.295618897e+02 1.295618897e+02 4.707894105e+01 4.707894105e+01 1.792440842e+02 1.792440842e+02 1.46 7.694816944e+01 7.694816944e+01 1.180546215e+02 1.180546215e+02 4.196603748e+01 4.196603748e+01 1.639675835e+02 1.639675835e+02 1.48 6.948367666e+01 6.948367666e+01 1.074313916e+02 1.074313916e+02 3.727515934e+01 3.727515934e+01 1.498399493e+02 1.498399493e+02 1.50 6.261884188e+01 6.261884188e+01 9.763099142e+01 9.763099142e+01 3.297587908e+01 3.297587908e+01 1.367823060e+02 1.367823060e+02 1.52 5.631035379e+01 5.631035379e+01 8.859604840e+01 8.859604840e+01 2.903976479e+01 2.903976479e+01 1.247207425e+02 1.247207425e+02 1.54 5.051780261e+01 5.051780261e+01 8.027281554e+01 8.027281554e+01 2.544026009e+01 2.544026009e+01 1.135860316e+02 1.135860316e+02 1.56 4.520349738e+01 4.520349738e+01 7.261096949e+01 7.261096949e+01 2.215257049e+01 2.215257049e+01 1.033133635e+02 1.033133635e+02 1.58 4.033229384e+01 4.033229384e+01 6.556341726e+01 6.556341726e+01 1.915355601e+01 1.915355601e+01 9.384209082e+01 9.384209082e+01 1.60 3.587143262e+01 3.587143262e+01 5.908611154e+01 5.908611154e+01 1.642162980e+01 1.642162980e+01 8.511548683e+01 8.511548683e+01 1.62 3.179038693e+01 3.179038693e+01 5.313787442e+01 5.313787442e+01 1.393666236e+01 1.393666236e+01 7.708051462e+01 7.708051462e+01 1.64 2.806071950e+01 2.806071950e+01 4.768022950e+01 4.768022950e+01 1.167989120e+01 1.167989120e+01 6.968760849e+01 6.968760849e+01 1.66 2.465594803e+01 2.465594803e+01 4.267724217e+01 4.267724217e+01 9.633835601e+00 9.633835601e+00 6.289046634e+01 6.289046634e+01 1.68 2.155141891e+01 2.155141891e+01 3.809536779e+01 3.809536779e+01 7.782216239e+00 7.782216239e+00 5.664585287e+01 5.664585287e+01 1.70 1.872418859e+01 1.872418859e+01 3.390330760e+01 3.390330760e+01 6.109879421e+00 6.109879421e+00 5.091341318e+01 5.091341318e+01 1.72 1.615291222e+01 1.615291222e+01 3.007187210e+01 3.007187210e+01 4.602725711e+00 4.602725711e+00 4.565549642e+01 4.565549642e+01 1.74 1.381773918e+01 1.381773918e+01 2.657385165e+01 2.657385165e+01 3.247642707e+00 3.247642707e+00 4.083698898e+01 4.083698898e+01 1.76 1.170021508e+01 1.170021508e+01 2.338389401e+01 2.338389401e+01 2.032441757e+00 2.032441757e+00 3.642515697e+01 3.642515697e+01 1.78 9.783189790e+00 9.783189790e+00 2.047838855e+01 2.047838855e+01 9.457984003e-01 9.457984003e-01 3.238949737e+01 3.238949737e+01 1.80 8.050731294e+00 8.050731294e+00 1.783535685e+01 1.783535685e+01 -2.280365628e-02 -2.280365628e-02 2.870159768e+01 2.870159768e+01 1.82 6.488044872e+00 6.488044872e+00 1.543434945e+01 1.543434945e+01 -8.831252234e-01 -8.831252234e-01 2.533500352e+01 2.533500352e+01 1.84 5.081397393e+00 5.081397393e+00 1.325634841e+01 1.325634841e+01 -1.644221150e+00 -1.644221150e+00 2.226509388e+01 2.226509388e+01 1.86 3.818046371e+00 3.818046371e+00 1.128367549e+01 1.128367549e+01 -2.314486858e+00 -2.314486858e+00 1.946896357e+01 1.946896357e+01 1.88 2.686173516e+00 2.686173516e+00 9.499905658e+00 9.499905658e+00 -2.901702048e+00 -2.901702048e+00 1.692531259e+01 1.692531259e+01 1.90 1.674822499e+00 1.674822499e+00 7.889785601e+00 7.889785601e+00 -3.413071745e+00 -3.413071745e+00 1.461434207e+01 1.461434207e+01 1.92 7.738406875e-01 7.738406875e-01 6.439157118e+00 6.439157118e+00 -3.855264815e+00 -3.855264815e+00 1.251765639e+01 1.251765639e+01 1.94 -2.617540729e-02 -2.617540729e-02 5.134885031e+00 5.134885031e+00 -4.234450109e+00 -4.234450109e+00 1.061817112e+01 1.061817112e+01 1.96 -7.339311749e-01 -7.339311749e-01 3.964789451e+00 3.964789451e+00 -4.556330365e+00 -4.556330365e+00 8.900026602e+00 8.900026602e+00 1.98 -1.357481676e+00 -1.357481676e+00 2.917582145e+00 2.917582145e+00 -4.826173987e+00 -4.826173987e+00 7.348506759e+00 7.348506759e+00 2.00 -1.904276326e+00 -1.904276326e+00 1.982806781e+00 1.982806781e+00 -5.048844838e+00 -5.048844838e+00 5.949962901e+00 5.949962901e+00 2.02 -2.381200694e+00 -2.381200694e+00 1.150782861e+00 1.150782861e+00 -5.228830148e+00 -5.228830148e+00 4.691742207e+00 4.691742207e+00 2.04 -2.794615578e+00 -2.794615578e+00 4.125531208e-01 4.125531208e-01 -5.370266651e+00 -5.370266651e+00 3.562120669e+00 3.562120669e+00 2.06 -3.150393543e+00 -3.150393543e+00 -2.401657851e-01 -2.401657851e-01 -5.476965062e+00 -5.476965062e+00 2.550240212e+00 2.550240212e+00 2.08 -3.453953069e+00 -3.453953069e+00 -8.150295007e-01 -8.150295007e-01 -5.552432974e+00 -5.552432974e+00 1.646049778e+00 1.646049778e+00 2.10 -3.710290453e+00 -3.710290453e+00 -1.319109261e+00 -1.319109261e+00 -5.599896286e+00 -5.599896286e+00 8.402501288e-01 8.402501288e-01 2.12 -3.924009621e+00 -3.924009621e+00 -1.758932432e+00 -1.758932432e+00 -5.622319243e+00 -5.622319243e+00 1.242421618e-01 1.242421618e-01 2.14 -4.099361641e+00 -4.099361641e+00 -2.140536022e+00 -2.140536022e+00 -5.622430954e+00 -5.622430954e+00 -5.099370423e-01 -5.099370423e-01 2.16 -4.240509160e+00 -4.240509160e+00 -2.469820107e+00 -2.469820107e+00 -5.602901863e+00 -5.602901863e+00 -1.069977418e+00 -1.069977418e+00 2.18 -4.351476068e+00 -4.351476068e+00 -2.752481561e+00 -2.752481561e+00 -5.566310369e+00 -5.566310369e+00 -1.563238792e+00 -1.563238792e+00 2.20 -4.435894790e+00 -4.435894790e+00 -2.993677953e+00 -2.993677953e+00 -5.514974541e+00 -5.514974541e+00 -1.996423339e+00 -1.996423339e+00 2.22 -4.497031881e+00 -4.497031881e+00 -3.198062510e+00 -3.198062510e+00 -5.450969353e+00 -5.450969353e+00 -2.375618554e+00 -2.375618554e+00 2.24 -4.537822607e+00 -4.537822607e+00 -3.369831037e+00 -3.369831037e+00 -5.376149919e+00 -5.376149919e+00 -2.706351661e+00 -2.706351661e+00 2.26 -4.560902363e+00 -4.560902363e+00 -3.512764608e+00 -3.512764608e+00 -5.292172611e+00 -5.292172611e+00 -2.993639314e+00 -2.993639314e+00 2.28 -4.568635232e+00 -4.568635232e+00 -3.630268411e+00 -3.630268411e+00 -5.200514264e+00 -5.200514264e+00 -3.242032984e+00 -3.242032984e+00 2.30 -4.563139907e+00 -4.563139907e+00 -3.725407060e+00 -3.725407060e+00 -5.102489627e+00 -5.102489627e+00 -3.455660400e+00 -3.455660400e+00 2.32 -4.546313227e+00 -4.546313227e+00 -3.800936690e+00 -3.800936690e+00 -4.999267212e+00 -4.999267212e+00 -3.638263358e+00 -3.638263358e+00 2.34 -4.519851524e+00 -4.519851524e+00 -3.859334109e+00 -3.859334109e+00 -4.891883689e+00 -4.891883689e+00 -3.793232223e+00 -3.793232223e+00 2.36 -4.485269977e+00 -4.485269977e+00 -3.902823258e+00 -3.902823258e+00 -4.781256950e+00 -4.781256950e+00 -3.923637381e+00 -3.923637381e+00 2.38 -4.443920154e+00 -4.443920154e+00 -3.933399225e+00 -3.933399225e+00 -4.668197955e+00 -4.668197955e+00 -4.032257913e+00 -4.032257913e+00 2.40 -4.397005879e+00 -4.397005879e+00 -3.952850005e+00 -3.952850005e+00 -4.553421480e+00 -4.553421480e+00 -4.121607710e+00 -4.121607710e+00 2.42 -4.345597601e+00 -4.345597601e+00 -3.962776215e+00 -3.962776215e+00 -4.437555852e+00 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