# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AsAu # 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 2025-07-01 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 -1.857400608e+10 -1.857400608e+10 nan nan 0.84 nan nan nan nan -1.451652582e+10 -1.451652582e+10 nan nan 0.86 nan nan nan nan -1.138067824e+10 -1.138067824e+10 nan nan 0.88 nan nan nan nan -8.894735794e+09 -8.894735794e+09 nan nan 0.90 nan nan nan nan -6.968218689e+09 -6.968218689e+09 nan nan 0.92 -2.003822884e+10 -2.003822884e+10 nan nan -5.472939936e+09 -5.472939936e+09 nan nan 0.94 -1.629964898e+10 -1.629964898e+10 nan nan -4.274423519e+09 -4.274423519e+09 nan nan 0.96 -1.320766633e+10 -1.320766633e+10 nan nan -3.338300194e+09 -3.338300194e+09 nan nan 0.98 -1.075302785e+10 -1.075302785e+10 nan nan -2.649882189e+09 -2.649882189e+09 nan nan 1.00 -8.777267251e+09 -8.777267251e+09 nan nan -2.115163619e+09 -2.115163619e+09 nan nan 1.02 -7.150218398e+09 -7.150218398e+09 nan nan -1.722410938e+09 -1.722410938e+09 nan nan 1.04 -5.734407019e+09 -5.734407019e+09 -1.180298935e+10 -1.180298935e+10 -1.401316392e+09 -1.401316392e+09 -1.284095825e+10 -1.284095825e+10 1.06 -4.621679900e+09 -4.621679900e+09 -9.758000617e+09 -9.758000617e+09 -1.164542096e+09 -1.164542096e+09 -1.007090859e+10 -1.007090859e+10 1.08 -3.672935366e+09 -3.672935366e+09 -8.028274293e+09 -8.028274293e+09 -9.635375539e+08 -9.635375539e+08 -7.934620202e+09 -7.934620202e+09 1.10 -2.908447345e+09 -2.908447345e+09 -6.692297369e+09 -6.692297369e+09 -8.108861371e+08 -8.108861371e+08 -6.234331018e+09 -6.234331018e+09 1.12 -2.343345181e+09 -2.343345181e+09 -5.537970067e+09 -5.537970067e+09 -6.805881031e+08 -6.805881031e+08 -4.922812507e+09 -4.922812507e+09 1.14 -1.850419334e+09 -1.850419334e+09 -4.571259073e+09 -4.571259073e+09 -5.725132359e+08 -5.725132359e+08 -3.869090336e+09 -3.869090336e+09 1.16 -1.470131679e+09 -1.470131679e+09 -3.810984674e+09 -3.810984674e+09 -4.877667874e+08 -4.877667874e+08 -3.043519568e+09 -3.043519568e+09 1.18 -1.147666940e+09 -1.147666940e+09 -3.088360033e+09 -3.088360033e+09 -4.043473768e+08 -4.043473768e+08 -2.374132696e+09 -2.374132696e+09 1.20 -8.948501923e+08 -8.948501931e+08 -2.476790239e+09 -2.476792306e+09 -3.320379576e+08 -3.320378735e+08 -1.844299730e+09 -1.844299078e+09 1.22 -6.869969720e+08 -6.869969720e+08 -1.957386869e+09 -1.957386869e+09 -2.681231330e+08 -2.681231330e+08 -1.421155790e+09 -1.421155790e+09 1.24 -5.181917017e+08 -5.181917017e+08 -1.502247342e+09 -1.502247342e+09 -2.107093796e+08 -2.107093796e+08 -1.073805443e+09 -1.073805443e+09 1.26 -3.844842807e+08 -3.844842807e+08 -1.128703874e+09 -1.128703874e+09 -1.628446474e+08 -1.628446474e+08 -7.906323455e+08 -7.906323455e+08 1.28 -2.795491081e+08 -2.795491081e+08 -8.372704971e+08 -8.372704971e+08 -1.249743505e+08 -1.249743505e+08 -5.671212059e+08 -5.671212059e+08 1.30 -1.979623352e+08 -1.979623352e+08 -6.022627163e+08 -6.022627163e+08 -9.375396262e+07 -9.375396262e+07 -3.902357375e+08 -3.902357375e+08 1.32 -1.404800323e+08 -1.404800323e+08 -4.222020938e+08 -4.222020938e+08 -6.921300427e+07 -6.921300427e+07 -2.601498384e+08 -2.601498384e+08 1.34 -9.324163339e+07 -9.324163339e+07 -2.864996894e+08 -2.864996894e+08 -4.997643949e+07 -4.997643949e+07 -1.658882353e+08 -1.658882353e+08 1.36 -5.897565012e+07 -5.897565012e+07 -1.949696861e+08 -1.949696861e+08 -3.639443367e+07 -3.639443367e+07 -1.001944492e+08 -1.001944492e+08 1.38 -3.590393756e+07 -3.590393756e+07 -1.208369643e+08 -1.208369643e+08 -2.454606993e+07 -2.454606993e+07 -5.547252504e+07 -5.547252504e+07 1.40 -1.952031455e+07 -1.952031455e+07 -6.957231693e+07 -6.957231693e+07 -1.565821169e+07 -1.565821169e+07 -2.809967388e+07 -2.809967388e+07 1.42 -9.311834182e+06 -9.311834182e+06 -3.616859409e+07 -3.616859409e+07 -9.318117215e+06 -9.318117215e+06 -1.191661820e+07 -1.191661820e+07 1.44 -3.642421510e+06 -3.642421510e+06 -1.611699538e+07 -1.611699538e+07 -5.048299879e+06 -5.048299879e+06 -4.027105785e+06 -4.027105785e+06 1.46 -1.188594410e+06 -1.188594410e+06 -6.135786216e+06 -6.135786216e+06 -2.558537323e+06 -2.558537323e+06 -7.265586502e+05 -7.265586502e+05 1.48 -1.693732389e+05 -1.693732389e+05 -1.362876761e+06 -1.362876761e+06 -1.018843588e+06 -1.018843588e+06 -1.303839073e+04 -1.303839073e+04 1.50 -5.193008091e+02 -5.193008091e+02 -7.260057109e+04 -7.260057109e+04 -2.907670556e+05 -2.907670556e+05 8.881963116e+01 8.881963116e+01 1.52 3.163207605e+01 3.163207605e+01 5.991143760e+01 5.991143760e+01 -3.885423148e+04 -3.885423148e+04 8.094346472e+01 8.094346472e+01 1.54 2.793972678e+01 2.793972678e+01 5.391002946e+01 5.391002946e+01 -3.403145947e+01 -3.403145947e+01 7.386924952e+01 7.386924952e+01 1.56 2.504832170e+01 2.504832170e+01 4.909503253e+01 4.909503253e+01 1.372284853e+01 1.372284853e+01 6.690995334e+01 6.690995334e+01 1.58 2.234634012e+01 2.234634012e+01 4.428376734e+01 4.428376734e+01 1.189408119e+01 1.189408119e+01 6.039760626e+01 6.039760626e+01 1.60 1.964631061e+01 1.964631061e+01 3.989341602e+01 3.989341602e+01 1.060986742e+01 1.060986742e+01 5.380507809e+01 5.380507809e+01 1.62 1.729683754e+01 1.729683754e+01 3.562936602e+01 3.562936602e+01 9.461336671e+00 9.461336671e+00 4.901690876e+01 4.901690876e+01 1.64 1.497437125e+01 1.497437125e+01 3.166020044e+01 3.166020044e+01 8.480243800e+00 8.480243800e+00 4.379156898e+01 4.379156898e+01 1.66 1.282643243e+01 1.282643243e+01 2.805399999e+01 2.805399999e+01 7.674387676e+00 7.674387676e+00 3.911365819e+01 3.911365819e+01 1.68 1.102960341e+01 1.102960341e+01 2.463890711e+01 2.463890711e+01 6.670591763e+00 6.670591763e+00 3.466119889e+01 3.466119889e+01 1.70 9.216301914e+00 9.216301914e+00 2.147708221e+01 2.147708221e+01 5.735772150e+00 5.735772150e+00 3.066506019e+01 3.066506019e+01 1.72 7.559291432e+00 7.559291432e+00 1.854940307e+01 1.854940307e+01 4.864594501e+00 4.864594501e+00 2.690381483e+01 2.690381483e+01 1.74 6.074543230e+00 6.074543230e+00 1.593641936e+01 1.593641936e+01 4.050794246e+00 4.050794246e+00 2.330776427e+01 2.330776427e+01 1.76 4.701898480e+00 4.701898480e+00 1.379337064e+01 1.379337064e+01 3.471273509e+00 3.471273509e+00 2.016697856e+01 2.016697856e+01 1.78 3.459946631e+00 3.459946631e+00 1.148683507e+01 1.148683507e+01 2.760874907e+00 2.760874907e+00 1.731230133e+01 1.731230133e+01 1.80 2.337125954e+00 2.337125954e+00 9.377206437e+00 9.377206437e+00 2.101936560e+00 2.101936560e+00 1.476567720e+01 1.476567720e+01 1.82 1.505070840e+00 1.505070840e+00 7.452833625e+00 7.452833625e+00 1.490774121e+00 1.490774121e+00 1.233865354e+01 1.233865354e+01 1.84 5.929714847e-01 5.929714847e-01 5.741800794e+00 5.741800794e+00 9.636571313e-01 9.636571313e-01 1.015562517e+01 1.015562517e+01 1.86 -2.250183826e-01 -2.250183826e-01 4.155194794e+00 4.155194794e+00 4.405017161e-01 4.405017161e-01 8.162429451e+00 8.162429451e+00 1.88 -9.585253302e-01 -9.585253302e-01 2.723264795e+00 2.723264795e+00 -3.901950212e-02 -3.901950212e-02 6.322439165e+00 6.322439165e+00 1.90 -1.536188588e+00 -1.536188588e+00 1.433219432e+00 1.433219432e+00 -4.769463413e-01 -4.769463413e-01 4.652691980e+00 4.652691980e+00 1.92 -2.120457564e+00 -2.120457564e+00 2.719644682e-01 2.719644682e-01 -8.750599444e-01 -8.750599444e-01 3.141219290e+00 3.141219290e+00 1.94 -2.634860469e+00 -2.634860469e+00 -7.731288260e-01 -7.731288260e-01 -1.235164940e+00 -1.235164940e+00 1.953823001e+00 1.953823001e+00 1.96 -3.084825614e+00 -3.084825614e+00 -1.711388399e+00 -1.711388399e+00 -1.559066212e+00 -1.559066212e+00 7.437838092e-01 7.437838092e-01 1.98 -3.476114312e+00 -3.476114312e+00 -2.551006320e+00 -2.551006320e+00 -1.848593151e+00 -1.848593151e+00 -3.510901409e-01 -3.510901409e-01 2.00 -3.633712092e+00 -3.633712092e+00 -3.177787975e+00 -3.177787975e+00 -2.029892183e+00 -2.029892183e+00 -1.290744897e+00 -1.290744897e+00 2.02 -3.874683294e+00 -3.874683294e+00 -3.722771533e+00 -3.722771533e+00 -2.212876645e+00 -2.212876645e+00 -2.114581587e+00 -2.114581587e+00 2.04 -4.113727014e+00 -4.113727014e+00 -4.306030633e+00 -4.306030633e+00 -2.412474447e+00 -2.412474447e+00 -2.853335139e+00 -2.853335139e+00 2.06 -4.308888842e+00 -4.308888842e+00 -4.813483440e+00 -4.813483440e+00 -2.586836052e+00 -2.586836052e+00 -3.470943524e+00 -3.470943524e+00 2.08 -4.465670473e+00 -4.465670473e+00 -5.250927592e+00 -5.250927592e+00 -2.739019316e+00 -2.739019316e+00 -3.998070042e+00 -3.998070042e+00 2.10 -4.589573601e+00 -4.589573601e+00 -5.623532990e+00 -5.623532990e+00 -2.871781504e+00 -2.871781504e+00 -4.452349482e+00 -4.452349482e+00 2.12 -4.685999489e+00 -4.685999489e+00 -5.936443570e+00 -5.936443570e+00 -2.987867804e+00 -2.987867804e+00 -4.830432563e+00 -4.830432563e+00 2.14 -4.718375601e+00 -4.718375601e+00 -6.112778596e+00 -6.112778596e+00 -3.007998727e+00 -3.007998727e+00 -5.142947699e+00 -5.142947699e+00 2.16 -4.768958610e+00 -4.768958610e+00 -6.314009353e+00 -6.314009353e+00 -3.091246808e+00 -3.091246808e+00 -5.400725841e+00 -5.400725841e+00 2.18 -4.801461492e+00 -4.801461492e+00 -6.465054223e+00 -6.465054223e+00 -3.159765479e+00 -3.159765479e+00 -5.613200780e+00 -5.613200780e+00 2.20 -4.818930114e+00 -4.818930114e+00 -6.572216174e+00 -6.572216174e+00 -3.215506408e+00 -3.215506408e+00 -5.625395683e+00 -5.625395683e+00 2.22 -4.824154559e+00 -4.824154559e+00 -6.642230129e+00 -6.642230129e+00 -3.260421822e+00 -3.260421822e+00 -5.771331867e+00 -5.771331867e+00 2.24 -4.819422319e+00 -4.819422319e+00 -6.681592155e+00 -6.681592155e+00 -3.364118412e+00 -3.364118412e+00 -5.827751314e+00 -5.827751314e+00 2.26 -4.805142749e+00 -4.805142749e+00 -6.695244465e+00 -6.695244465e+00 -3.450386287e+00 -3.450386287e+00 -5.923894085e+00 -5.923894085e+00 2.28 -4.781273694e+00 -4.781273694e+00 -6.687555414e+00 -6.687555414e+00 -3.521907259e+00 -3.521907259e+00 -5.999114115e+00 -5.999114115e+00 2.30 -4.748170494e+00 -4.748170494e+00 -6.662917948e+00 -6.662917948e+00 -3.582092723e+00 -3.582092723e+00 -5.986427413e+00 -5.986427413e+00 2.32 -4.707297404e+00 -4.707297404e+00 -6.624766906e+00 -6.624766906e+00 -3.630880567e+00 -3.630880567e+00 -6.024428186e+00 -6.024428186e+00 2.34 -4.659787819e+00 -4.659787819e+00 -6.494784055e+00 -6.494784055e+00 -3.668390003e+00 -3.668390003e+00 -6.042641260e+00 -6.042641260e+00 2.36 -4.606409841e+00 -4.606409841e+00 -6.432318705e+00 -6.432318705e+00 -3.695454002e+00 -3.695454002e+00 -6.042290506e+00 -6.042290506e+00 2.38 -4.547925117e+00 -4.547925117e+00 -6.359504617e+00 -6.359504617e+00 -3.713506989e+00 -3.713506989e+00 -6.024522460e+00 -6.024522460e+00 2.40 -4.485111054e+00 -4.485111054e+00 -6.093463079e+00 -6.093463079e+00 -3.645848341e+00 -3.645848341e+00 -5.990540902e+00 -5.990540902e+00 2.42 -4.418759881e+00 -4.418759881e+00 -5.998108157e+00 -5.998108157e+00 -3.687612615e+00 -3.687612615e+00 -5.913224321e+00 -5.913224321e+00 2.44 -4.349664398e+00 -4.349664398e+00 -5.891448589e+00 -5.891448589e+00 -3.718280167e+00 -3.718280167e+00 -5.850474935e+00 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