# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Ko-W-S-Yoon-E-Y-Jeon-J-B-Lee-Y--Au-Ti # implementation = 2022--Ko-W-S--Au-Ti--LAMMPS--ipr1 # composition = AuTi # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 5.867593317e+02 5.867593317e+02 5.863072379e+02 5.863072379e+02 nan nan 0.74 nan nan nan nan 5.548225903e+02 5.548225903e+02 5.543615245e+02 5.543615245e+02 nan nan 0.76 nan nan nan nan 5.244946822e+02 5.244946822e+02 5.240273875e+02 5.240273875e+02 nan nan 0.78 nan nan nan nan 4.957008958e+02 4.957008958e+02 4.952298215e+02 4.952298215e+02 nan nan 0.80 nan nan nan nan 4.683696241e+02 4.683696241e+02 4.678969513e+02 4.678969513e+02 nan nan 0.82 nan nan nan nan 4.424322600e+02 4.424322600e+02 4.419599246e+02 4.419599246e+02 nan nan 0.84 6.739012108e+02 6.739012108e+02 nan nan 4.178230919e+02 4.178230919e+02 4.173528061e+02 4.173528061e+02 nan nan 0.86 6.366746953e+02 6.366746953e+02 nan nan 3.944792028e+02 3.944792028e+02 3.940124745e+02 3.940124745e+02 nan nan 0.88 6.013489004e+02 6.013489004e+02 nan nan 3.723403700e+02 3.723403700e+02 3.718785214e+02 3.718785214e+02 nan nan 0.90 5.678339910e+02 5.678339910e+02 nan nan 3.513489680e+02 3.513489680e+02 3.508931519e+02 3.508931519e+02 nan nan 0.92 5.360439777e+02 5.360439777e+02 8.286728130e+02 8.286728130e+02 3.314498731e+02 3.314498731e+02 3.310010884e+02 3.310010884e+02 nan nan 0.94 5.058965769e+02 5.058965769e+02 7.804529028e+02 7.804529028e+02 3.125903708e+02 3.125903708e+02 3.121494766e+02 3.121494766e+02 1.167361838e+03 1.167361838e+03 0.96 4.773130745e+02 4.773130745e+02 7.348960324e+02 7.348960324e+02 2.947200648e+02 2.947200648e+02 2.942877936e+02 2.942877936e+02 1.094579400e+03 1.094579400e+03 0.98 4.502181928e+02 4.502181928e+02 6.918601767e+02 6.918601767e+02 2.777907892e+02 2.777907892e+02 2.773677585e+02 2.773677585e+02 1.026167270e+03 1.026167270e+03 1.00 4.245399612e+02 4.245399612e+02 6.512106777e+02 6.512106777e+02 2.617565227e+02 2.617565227e+02 2.613432462e+02 2.613432462e+02 9.618701581e+02 9.618701581e+02 1.02 4.002095903e+02 4.002095903e+02 6.128198716e+02 6.128198716e+02 2.465733048e+02 2.465733048e+02 2.461702025e+02 2.461702025e+02 9.014472574e+02 9.014472574e+02 1.04 3.771613490e+02 3.771613490e+02 5.765667340e+02 5.765667340e+02 2.321991557e+02 2.321991557e+02 2.318065629e+02 2.318065629e+02 8.446714527e+02 8.446714527e+02 1.06 3.553324458e+02 3.553324458e+02 5.423365427e+02 5.423365427e+02 2.185939971e+02 2.185939971e+02 2.182121732e+02 2.182121732e+02 7.913285683e+02 7.913285683e+02 1.08 3.346629129e+02 3.346629129e+02 5.100205578e+02 5.100205578e+02 2.057195764e+02 2.057195764e+02 2.053487124e+02 2.053487124e+02 7.412166566e+02 7.412166566e+02 1.10 3.150954947e+02 3.150954947e+02 4.795157172e+02 4.795157172e+02 1.935393929e+02 1.935393929e+02 1.931796187e+02 1.931796187e+02 6.941453241e+02 6.941453241e+02 1.12 2.965755388e+02 2.965755388e+02 4.507243473e+02 4.507243473e+02 1.820186266e+02 1.820186266e+02 1.816700174e+02 1.816700174e+02 6.499350935e+02 6.499350935e+02 1.14 2.790508908e+02 2.790508908e+02 4.235538883e+02 4.235538883e+02 1.711240688e+02 1.711240688e+02 1.707866512e+02 1.707866512e+02 6.084167988e+02 6.084167988e+02 1.16 2.624717927e+02 2.624717927e+02 3.979166329e+02 3.979166329e+02 1.608240560e+02 1.608240560e+02 1.604978133e+02 1.604978133e+02 5.694310137e+02 5.694310137e+02 1.18 2.467907847e+02 2.467907847e+02 3.737294789e+02 3.737294789e+02 1.510884046e+02 1.510884046e+02 1.507732819e+02 1.507732819e+02 5.328275094e+02 5.328275094e+02 1.20 2.319626095e+02 2.319626095e+02 3.509136926e+02 3.509136926e+02 1.418883495e+02 1.418883495e+02 1.415842581e+02 1.415842581e+02 4.984647415e+02 4.984647415e+02 1.22 2.179441207e+02 2.179441207e+02 3.293946857e+02 3.293946857e+02 1.331964835e+02 1.331964835e+02 1.329033052e+02 1.329033052e+02 4.662093648e+02 4.662093648e+02 1.24 2.046941942e+02 2.046941942e+02 3.091018025e+02 3.091018025e+02 1.249866993e+02 1.249866993e+02 1.247042900e+02 1.247042900e+02 4.359357732e+02 4.359357732e+02 1.26 1.921736423e+02 1.921736423e+02 2.899681174e+02 2.899681174e+02 1.172341340e+02 1.172341340e+02 1.169623275e+02 1.169623275e+02 4.075256644e+02 4.075256644e+02 1.28 1.803451316e+02 1.803451316e+02 2.719302440e+02 2.719302440e+02 1.099151151e+02 1.099151151e+02 1.096537258e+02 1.096537258e+02 3.808676289e+02 3.808676289e+02 1.30 1.691731025e+02 1.691731025e+02 2.549281519e+02 2.549281519e+02 1.030071088e+02 1.030071088e+02 1.027559346e+02 1.027559346e+02 3.558567598e+02 3.558567598e+02 1.32 1.586236938e+02 1.586236938e+02 2.389049945e+02 2.389049945e+02 9.648866963e+01 9.648866963e+01 9.624749471e+01 9.624749471e+01 3.323942846e+02 3.323942846e+02 1.34 1.486646676e+02 1.486646676e+02 2.238069441e+02 2.238069441e+02 9.033939318e+01 9.033939318e+01 9.010799018e+01 9.010799018e+01 3.103872166e+02 3.103872166e+02 1.36 1.392653392e+02 1.392653392e+02 2.095830360e+02 2.095830360e+02 8.453986934e+01 8.453986934e+01 8.431800149e+01 8.431800149e+01 2.897480249e+02 2.897480249e+02 1.38 1.303965082e+02 1.303965082e+02 1.961850206e+02 1.961850206e+02 7.907163821e+01 7.907163821e+01 7.885906120e+01 7.885906120e+01 2.703943233e+02 2.703943233e+02 1.40 1.220303929e+02 1.220303929e+02 1.835672225e+02 1.835672225e+02 7.391714732e+01 7.391714732e+01 7.371361105e+01 7.371361105e+01 2.522485755e+02 2.522485755e+02 1.42 1.141405669e+02 1.141405669e+02 1.716864068e+02 1.716864068e+02 6.905971075e+01 6.905971075e+01 6.886496083e+01 6.886496083e+01 2.352378168e+02 2.352378168e+02 1.44 1.067018988e+02 1.067018988e+02 1.605016526e+02 1.605016526e+02 6.448346973e+01 6.448346973e+01 6.429724887e+01 6.429724887e+01 2.192933908e+02 2.192933908e+02 1.46 9.969049344e+01 9.969049344e+01 1.499742324e+02 1.499742324e+02 6.017335491e+01 6.017335491e+01 5.999540415e+01 5.999540415e+01 2.043507014e+02 2.043507014e+02 1.48 9.308363604e+01 9.308363604e+01 1.400674980e+02 1.400674980e+02 5.611505014e+01 5.611505014e+01 5.594510993e+01 5.594510993e+01 1.903489775e+02 1.903489775e+02 1.50 8.685973843e+01 8.685973843e+01 1.307467720e+02 1.307467720e+02 5.229495770e+01 5.229495770e+01 5.213276891e+01 5.213276891e+01 1.772310523e+02 1.772310523e+02 1.52 8.099828745e+01 8.099828745e+01 1.219792448e+02 1.219792448e+02 4.870016502e+01 4.870016502e+01 4.854546976e+01 4.854546976e+01 1.649431534e+02 1.649431534e+02 1.54 7.547979551e+01 7.547979551e+01 1.137338770e+02 1.137338770e+02 4.531841272e+01 4.531841272e+01 4.517095513e+01 4.517095513e+01 1.534347058e+02 1.534347058e+02 1.56 7.028575308e+01 7.028575308e+01 1.059813064e+02 1.059813064e+02 4.213806404e+01 4.213806404e+01 4.199759096e+01 4.199759096e+01 1.426581454e+02 1.426581454e+02 1.58 6.539858331e+01 6.539858331e+01 9.869376056e+01 9.869376056e+01 3.914807553e+01 3.914807553e+01 3.901433707e+01 3.901433707e+01 1.325687435e+02 1.325687435e+02 1.60 6.080159839e+01 6.080159839e+01 9.184497285e+01 9.184497285e+01 3.633796900e+01 3.633796900e+01 3.621071905e+01 3.621071905e+01 1.231244412e+02 1.231244412e+02 1.62 5.647895788e+01 5.647895788e+01 8.541010341e+01 8.541010341e+01 3.369780466e+01 3.369780466e+01 3.357680134e+01 3.357680134e+01 1.142856924e+02 1.142856924e+02 1.64 5.241562874e+01 5.241562874e+01 7.936566402e+01 7.936566402e+01 3.121815539e+01 3.121815539e+01 3.110316142e+01 3.110316142e+01 1.060153174e+02 1.060153174e+02 1.66 4.859734705e+01 4.859734705e+01 7.368944674e+01 7.368944674e+01 2.889008224e+01 2.889008224e+01 2.878086525e+01 2.878086525e+01 9.827836326e+01 9.827836326e+01 1.68 4.501058147e+01 4.501058147e+01 6.836045633e+01 6.836045633e+01 2.670511084e+01 2.670511084e+01 2.660144363e+01 2.660144363e+01 9.104197299e+01 9.104197299e+01 1.70 4.164249817e+01 4.164249817e+01 6.335884607e+01 6.335884607e+01 2.465520893e+01 2.465520893e+01 2.455686970e+01 2.455686970e+01 8.427526241e+01 8.427526241e+01 1.72 3.848092737e+01 3.848092737e+01 5.866585693e+01 5.866585693e+01 2.273276492e+01 2.273276492e+01 2.263953745e+01 2.263953745e+01 7.794920365e+01 7.794920365e+01 1.74 3.551433132e+01 3.551433132e+01 5.426375979e+01 5.426375979e+01 2.093056733e+01 2.093056733e+01 2.084224109e+01 2.084224109e+01 7.203651564e+01 7.203651564e+01 1.76 3.273177370e+01 3.273177370e+01 5.013580081e+01 5.013580081e+01 1.924178520e+01 1.924178520e+01 1.915815545e+01 1.915815545e+01 6.651156091e+01 6.651156091e+01 1.78 3.012289037e+01 3.012289037e+01 4.626614945e+01 4.626614945e+01 1.765994931e+01 1.765994931e+01 1.758081721e+01 1.758081721e+01 6.135024839e+01 6.135024839e+01 1.80 2.767786139e+01 2.767786139e+01 4.263984926e+01 4.263984926e+01 1.617893438e+01 1.617893438e+01 1.610410699e+01 1.610410699e+01 5.652994187e+01 5.652994187e+01 1.82 2.538738446e+01 2.538738446e+01 3.924277124e+01 3.924277124e+01 1.479294193e+01 1.479294193e+01 1.472223224e+01 1.472223224e+01 5.202937376e+01 5.202937376e+01 1.84 2.324264931e+01 2.324264931e+01 3.606156958e+01 3.606156958e+01 1.349648405e+01 1.349648405e+01 1.342971097e+01 1.342971097e+01 4.782856391e+01 4.782856391e+01 1.86 2.123531318e+01 2.123531318e+01 3.308363972e+01 3.308363972e+01 1.228436780e+01 1.228436780e+01 1.222135617e+01 1.222135617e+01 4.390874316e+01 4.390874316e+01 1.88 1.935747820e+01 1.935747820e+01 3.029707857e+01 3.029707857e+01 1.115168047e+01 1.115168047e+01 1.109226095e+01 1.109226095e+01 4.025228139e+01 4.025228139e+01 1.90 1.760166873e+01 1.760166873e+01 2.769064685e+01 2.769064685e+01 1.009377537e+01 1.009377537e+01 1.003778445e+01 1.003778445e+01 3.684261974e+01 3.684261974e+01 1.92 1.596081039e+01 1.596081039e+01 2.525373333e+01 2.525373333e+01 9.106370648e+00 9.106370648e+00 9.053877837e+00 9.053877837e+00 3.366420685e+01 3.366420685e+01 1.94 1.442820991e+01 1.442820991e+01 2.297632101e+01 2.297632101e+01 8.187553593e+00 8.187553593e+00 8.141871437e+00 8.141871437e+00 3.070243880e+01 3.070243880e+01 1.96 1.299753591e+01 1.299753591e+01 2.084895500e+01 2.084895500e+01 7.329656488e+00 7.329656488e+00 7.287840143e+00 7.287840143e+00 2.794360264e+01 2.794360264e+01 1.98 1.166280060e+01 1.166280060e+01 1.886271215e+01 1.886271215e+01 6.529023731e+00 6.529023731e+00 6.489706317e+00 6.489706317e+00 2.537482312e+01 2.537482312e+01 2.00 1.041834232e+01 1.041834232e+01 1.700917219e+01 1.700917219e+01 5.783493339e+00 5.783493339e+00 5.746555661e+00 5.746555661e+00 2.298401271e+01 2.298401271e+01 2.02 9.258808901e+00 9.258808901e+00 1.528039050e+01 1.528039050e+01 5.089752894e+00 5.089752894e+00 5.055080446e+00 5.055080446e+00 2.075982445e+01 2.075982445e+01 2.04 8.179141862e+00 8.179141862e+00 1.366887222e+01 1.366887222e+01 4.444674093e+00 4.444674093e+00 4.412156935e+00 4.412156935e+00 1.869160764e+01 1.869160764e+01 2.06 7.174561293e+00 7.174561293e+00 1.216754772e+01 1.216754772e+01 3.845303181e+00 3.845303181e+00 3.814835802e+00 3.814835802e+00 1.676936605e+01 1.676936605e+01 2.08 6.240551504e+00 6.240551504e+00 1.076974946e+01 1.076974946e+01 3.288851840e+00 3.288851840e+00 3.260333026e+00 3.260333026e+00 1.498371874e+01 1.498371874e+01 2.10 5.372847358e+00 5.372847358e+00 9.469189988e+00 9.469189988e+00 2.772688521e+00 2.772688521e+00 2.746021229e+00 2.746021229e+00 1.332586307e+01 1.332586307e+01 2.12 4.567421253e+00 4.567421253e+00 8.259941106e+00 8.259941106e+00 2.294330204e+00 2.294330204e+00 2.269421428e+00 2.269421428e+00 1.178753996e+01 1.178753996e+01 2.14 3.820470744e+00 3.820470744e+00 7.136414189e+00 7.136414189e+00 1.851434559e+00 1.851434559e+00 1.828195204e+00 1.828195204e+00 1.036100114e+01 1.036100114e+01 2.16 3.128406764e+00 3.128406764e+00 6.093341511e+00 6.093341511e+00 1.441792491e+00 1.441792491e+00 1.420137247e+00 1.420137247e+00 9.038978451e+00 9.038978451e+00 2.18 2.487842424e+00 2.487842424e+00 5.125758576e+00 5.125758576e+00 1.063321061e+00 1.063321061e+00 1.043168276e+00 1.043168276e+00 7.814654822e+00 7.814654822e+00 2.20 1.895582356e+00 1.895582356e+00 4.228987388e+00 4.228987388e+00 7.140567498e-01 7.140567498e-01 6.953283090e-01 6.953283090e-01 6.681637074e+00 6.681637074e+00 2.22 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