# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = CuTi # 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 4.343252384e+02 4.343252384e+02 nan nan 0.80 nan nan nan nan 3.795542295e+02 3.795542295e+02 nan nan 0.82 nan nan nan nan 3.313808177e+02 3.313808177e+02 nan nan 0.84 nan nan nan nan 2.890678644e+02 2.890678644e+02 nan nan 0.86 nan nan nan nan 2.519489655e+02 2.519489655e+02 nan nan 0.88 nan nan nan nan 2.194243754e+02 2.194243754e+02 nan nan 0.90 3.017503631e+02 3.017503631e+02 nan nan 1.909563635e+02 1.909563635e+02 nan nan 0.92 2.628939489e+02 2.628939489e+02 nan nan 1.660643391e+02 1.660643391e+02 nan nan 0.94 2.289765542e+02 2.289765542e+02 nan nan 1.443199437e+02 1.443199437e+02 nan nan 0.96 1.993974903e+02 1.993974903e+02 nan nan 1.253422854e+02 1.253422854e+02 nan nan 0.98 1.736229951e+02 1.736229951e+02 3.194656003e+02 3.194656003e+02 1.087933937e+02 1.087933937e+02 nan nan 1.00 1.511800861e+02 1.511800861e+02 2.800658531e+02 2.800658531e+02 9.437394481e+01 9.437394481e+01 4.381999698e+02 4.381999698e+02 1.02 1.316506594e+02 1.316506594e+02 2.455343248e+02 2.455343248e+02 8.181930135e+01 8.181930135e+01 3.912738109e+02 3.912738109e+02 1.04 1.146659088e+02 1.146659088e+02 2.153188707e+02 2.153188707e+02 7.089586280e+01 7.089586280e+01 3.491206982e+02 3.491206982e+02 1.06 9.990112921e+01 9.990112921e+01 1.889165157e+02 1.889165157e+02 6.139772731e+01 6.139772731e+01 3.113603158e+02 3.113603158e+02 1.08 8.707093793e+01 8.707093793e+01 1.658724040e+02 1.658724040e+02 5.314366315e+01 5.314366315e+01 2.776143307e+02 2.776143307e+02 1.10 7.592490284e+01 7.592490284e+01 1.457777138e+02 1.457777138e+02 4.597436192e+01 4.597436192e+01 2.475155540e+02 2.475155540e+02 1.12 6.624357924e+01 6.624357924e+01 1.282669318e+02 1.282669318e+02 3.974996417e+01 3.974996417e+01 2.207140524e+02 2.207140524e+02 1.14 5.783493792e+01 5.783493792e+01 1.130147638e+02 1.130147638e+02 3.434783797e+01 3.434783797e+01 1.968809660e+02 1.968809660e+02 1.16 5.053115080e+01 5.053115080e+01 9.973286934e+01 9.973286934e+01 2.966058355e+01 2.966058355e+01 1.757106149e+02 1.757106149e+02 1.18 4.418571963e+01 4.418571963e+01 8.816657781e+01 8.816657781e+01 2.559425250e+01 2.559425250e+01 1.569213695e+02 1.569213695e+02 1.20 3.867091478e+01 3.867091478e+01 7.809167733e+01 7.809167733e+01 2.206675861e+01 2.206675861e+01 1.402556325e+02 1.402556325e+02 1.22 3.387549404e+01 3.387549404e+01 6.931133982e+01 6.931133982e+01 1.900646074e+01 1.900646074e+01 1.254792002e+02 1.254792002e+02 1.24 2.970268236e+01 2.970268236e+01 6.165323318e+01 6.165323318e+01 1.635090558e+01 1.635090558e+01 1.123802184e+02 1.123802184e+02 1.26 2.606838082e+01 2.606838082e+01 5.496683588e+01 5.496683588e+01 1.404570944e+01 1.404570944e+01 1.007678792e+02 1.007678792e+02 1.28 2.289958307e+01 2.289958307e+01 4.912096737e+01 4.912096737e+01 1.204355664e+01 1.204355664e+01 9.047097328e+01 9.047097328e+01 1.30 2.013298037e+01 2.013298037e+01 4.400153989e+01 4.400153989e+01 1.030331768e+01 1.030331768e+01 8.133638398e+01 8.133638398e+01 1.32 1.771373019e+01 1.771373019e+01 3.950952069e+01 3.950952069e+01 8.789280862e+00 8.789280862e+00 7.322757346e+01 7.322757346e+01 1.34 1.559437376e+01 1.559437376e+01 3.555909971e+01 3.555909971e+01 7.470474875e+00 7.470474875e+00 6.602310669e+01 6.602310669e+01 1.36 1.373388570e+01 1.373388570e+01 3.207605039e+01 3.207605039e+01 6.320071620e+00 6.320071620e+00 5.961523845e+01 5.961523845e+01 1.38 1.209683833e+01 1.209683833e+01 2.899626696e+01 2.899626696e+01 5.314858833e+00 5.314858833e+00 5.390857628e+01 5.390857628e+01 1.40 1.065267038e+01 1.065267038e+01 2.626446781e+01 2.626446781e+01 4.434776691e+00 4.434776691e+00 4.881883289e+01 4.881883289e+01 1.42 9.375046441e+00 9.375046441e+00 2.383304861e+01 2.383304861e+01 3.662510416e+00 3.662510416e+00 4.427166905e+01 4.427166905e+01 1.44 8.241295943e+00 8.241295943e+00 2.166107038e+01 2.166107038e+01 2.983132151e+00 2.983132151e+00 4.020162901e+01 4.020162901e+01 1.46 7.231917703e+00 7.231917703e+00 1.971337117e+01 1.971337117e+01 2.383787567e+00 2.383787567e+00 3.655116989e+01 3.655116989e+01 1.48 6.330131390e+00 6.330131390e+00 1.795978663e+01 1.795978663e+01 1.853421092e+00 1.853421092e+00 3.326977811e+01 3.326977811e+01 1.50 5.521503878e+00 5.521503878e+00 1.637446831e+01 1.637446831e+01 1.382535534e+00 1.382535534e+00 3.031316914e+01 3.031316914e+01 1.52 4.793634032e+00 4.793634032e+00 1.493528952e+01 1.493528952e+01 9.629824263e-01 9.629824263e-01 2.764256599e+01 2.764256599e+01 1.54 4.135877395e+00 4.135877395e+00 1.362332736e+01 1.362332736e+01 5.877787903e-01 5.877787903e-01 2.522404947e+01 2.522404947e+01 1.56 3.539106443e+00 3.539106443e+00 1.242241296e+01 1.242241296e+01 2.509475860e-01 2.509475860e-01 2.302797726e+01 2.302797726e+01 1.58 2.995502052e+00 2.995502052e+00 1.131874154e+01 1.131874154e+01 -5.262103390e-02 -5.262103390e-02 2.102846597e+01 2.102846597e+01 1.60 2.498371887e+00 2.498371887e+00 1.030053447e+01 1.030053447e+01 -3.272905366e-01 -3.272905366e-01 1.920292959e+01 1.920292959e+01 1.62 2.041992950e+00 2.041992950e+00 9.357747489e+00 9.357747489e+00 -5.767827286e-01 -5.767827286e-01 1.753167009e+01 1.753167009e+01 1.64 1.621475005e+00 1.621475005e+00 8.481819001e+00 8.481819001e+00 -8.042685680e-01 -8.042685680e-01 1.599751472e+01 1.599751472e+01 1.66 1.232642158e+00 1.232642158e+00 7.665452961e+00 7.665452961e+00 -1.012446882e+00 -1.012446882e+00 1.458549558e+01 1.458549558e+01 1.68 8.719305987e-01 8.719305987e-01 6.902432430e+00 6.902432430e+00 -1.203612322e+00 -1.203612322e+00 1.328256740e+01 1.328256740e+01 1.70 5.363001789e-01 5.363001789e-01 6.187459303e+00 6.187459303e+00 -1.379714105e+00 -1.379714105e+00 1.207735936e+01 1.207735936e+01 1.72 2.231581145e-01 2.231581145e-01 5.516016837e+00 5.516016837e+00 -1.542406677e+00 -1.542406677e+00 1.095995723e+01 1.095995723e+01 1.74 -6.970664854e-02 -6.970664854e-02 4.884252037e+00 4.884252037e+00 -1.693093285e+00 -1.693093285e+00 9.921712808e+00 9.921712808e+00 1.76 -3.441799844e-01 -3.441799844e-01 4.288874923e+00 4.288874923e+00 -1.832963491e+00 -1.832963491e+00 8.955077138e+00 8.955077138e+00 1.78 -6.018711259e-01 -6.018711259e-01 3.727067466e+00 3.727067466e+00 -1.963025362e+00 -1.963025362e+00 8.053455141e+00 8.053455141e+00 1.80 -8.441542709e-01 -8.441542709e-01 3.196387753e+00 3.196387753e+00 -2.084133038e+00 -2.084133038e+00 7.211079002e+00 7.211079002e+00 1.82 -1.072204267e+00 -1.072204267e+00 2.694702611e+00 2.694702611e+00 -2.197010368e+00 -2.197010368e+00 6.422897961e+00 6.422897961e+00 1.84 -1.287027080e+00 -1.287027080e+00 2.220142736e+00 2.220142736e+00 -2.302271070e+00 -2.302271070e+00 5.684482678e+00 5.684482678e+00 1.86 -1.489485818e+00 -1.489485818e+00 1.771064751e+00 1.771064751e+00 -2.400435932e+00 -2.400435932e+00 4.991942270e+00 4.991942270e+00 1.88 -1.680322921e+00 -1.680322921e+00 1.346018780e+00 1.346018780e+00 -2.491947473e+00 -2.491947473e+00 4.341852418e+00 4.341852418e+00 1.90 -1.860179020e+00 -1.860179020e+00 9.437208129e-01 9.437208129e-01 -2.577182378e+00 -2.577182378e+00 3.731193177e+00 3.731193177e+00 1.92 -2.029608976e+00 -2.029608976e+00 5.630291243e-01 5.630291243e-01 -2.656462066e+00 -2.656462066e+00 3.157295176e+00 3.157295176e+00 1.94 -2.189095469e+00 -2.189095469e+00 2.029241846e-01 2.029241846e-01 -2.730061625e+00 -2.730061625e+00 2.617793129e+00 2.617793129e+00 1.96 -2.339060540e+00 -2.339060540e+00 -1.375084949e-01 -1.375084949e-01 -2.798217396e+00 -2.798217396e+00 2.110585609e+00 2.110585609e+00 1.98 -2.479880392e+00 -2.479880392e+00 -4.591003076e-01 -4.591003076e-01 -2.861136716e+00 -2.861136716e+00 1.633788447e+00 1.633788447e+00 2.00 -2.611910586e+00 -2.611910586e+00 -7.626379938e-01 -7.626379938e-01 -2.919014621e+00 -2.919014621e+00 1.185664545e+00 1.185664545e+00 2.02 -2.735495191e+00 -2.735495191e+00 -1.048878744e+00 -1.048878744e+00 -2.972039831e+00 -2.972039831e+00 7.645928690e-01 7.645928690e-01 2.04 -2.850967262e+00 -2.850967262e+00 -1.318551546e+00 -1.318551546e+00 -3.020394974e+00 -3.020394974e+00 3.690591204e-01 3.690591204e-01 2.06 -2.958649150e+00 -2.958649150e+00 -1.572358167e+00 -1.572358167e+00 -3.064256693e+00 -3.064256693e+00 -2.352341027e-03 -2.352341027e-03 2.08 -3.058852795e+00 -3.058852795e+00 -1.810974109e+00 -1.810974109e+00 -3.103795751e+00 -3.103795751e+00 -3.509658180e-01 -3.509658180e-01 2.10 -3.151880021e+00 -3.151880021e+00 -2.035049525e+00 -2.035049525e+00 -3.139177130e+00 -3.139177130e+00 -6.780209364e-01 -6.780209364e-01 2.12 -3.238022811e+00 -3.238022811e+00 -2.245210111e+00 -2.245210111e+00 -3.170560137e+00 -3.170560137e+00 -9.846787146e-01 -9.846787146e-01 2.14 -3.317563591e+00 -3.317563591e+00 -2.442057964e+00 -2.442057964e+00 -3.198098613e+00 -3.198098613e+00 -1.272027107e+00 -1.272027107e+00 2.16 -3.390775490e+00 -3.390775490e+00 -2.626172409e+00 -2.626172409e+00 -3.221941980e+00 -3.221941980e+00 -1.541086085e+00 -1.541086085e+00 2.18 -3.457922610e+00 -3.457922610e+00 -2.798110806e+00 -2.798110806e+00 -3.242230619e+00 -3.242230619e+00 -1.792812295e+00 -1.792812295e+00 2.20 -3.519260275e+00 -3.519260275e+00 -2.958409322e+00 -2.958409322e+00 -3.259102998e+00 -3.259102998e+00 -2.028103943e+00 -2.028103943e+00 2.22 -3.575035284e+00 -3.575035284e+00 -3.107583681e+00 -3.107583681e+00 -3.272691747e+00 -3.272691747e+00 -2.247808292e+00 -2.247808292e+00 2.24 -3.625486152e+00 -3.625486152e+00 -3.246129888e+00 -3.246129888e+00 -3.283124107e+00 -3.283124107e+00 -2.452727151e+00 -2.452727151e+00 2.26 -3.670843350e+00 -3.670843350e+00 -3.374524925e+00 -3.374524925e+00 -3.290522292e+00 -3.290522292e+00 -2.643619746e+00 -2.643619746e+00 2.28 -3.711329532e+00 -3.711329532e+00 -3.493227432e+00 -3.493227432e+00 -3.295003570e+00 -3.295003570e+00 -2.821205292e+00 -2.821205292e+00 2.30 -3.747159762e+00 -3.747159762e+00 -3.602678352e+00 -3.602678352e+00 -3.296680355e+00 -3.296680355e+00 -2.986165376e+00 -2.986165376e+00 2.32 -3.778541736e+00 -3.778541736e+00 -3.703301571e+00 -3.703301571e+00 -3.295660286e+00 -3.295660286e+00 -3.139146188e+00 -3.139146188e+00 2.34 -3.805675993e+00 -3.805675993e+00 -3.795504517e+00 -3.795504517e+00 -3.292046313e+00 -3.292046313e+00 -3.280760597e+00 -3.280760597e+00 2.36 -3.828756125e+00 -3.828756125e+00 -3.879678757e+00 -3.879678757e+00 -3.285936781e+00 -3.285936781e+00 -3.411590088e+00 -3.411590088e+00 2.38 -3.847968982e+00 -3.847968982e+00 -3.956200557e+00 -3.956200557e+00 -3.277425517e+00 -3.277425517e+00 -3.532186571e+00 -3.532186571e+00 2.40 -3.863494869e+00 -3.863494869e+00 -4.025431439e+00 -4.025431439e+00 -3.266601916e+00 -3.266601916e+00 -3.643074071e+00 -3.643074071e+00 2.42 -3.875507740e+00 -3.875507740e+00 -4.087718704e+00 -4.087718704e+00 -3.253551034e+00 -3.253551034e+00 -3.744750305e+00 -3.744750305e+00 2.44 -3.884175385e+00 -3.884175385e+00 -4.143395951e+00 -4.143395951e+00 -3.238353687e+00 -3.238353687e+00 -3.837688158e+00 -3.837688158e+00 2.46 -3.889659617e+00 -3.889659617e+00 -4.192783564e+00 -4.192783564e+00 -3.221086549e+00 -3.221086549e+00 -3.922337063e+00 -3.922337063e+00 2.48 -3.892116450e+00 -3.892116450e+00 -4.236189195e+00 -4.236189195e+00 -3.201822269e+00 -3.201822269e+00 -3.999124294e+00 -3.999124294e+00 2.50 -3.891696271e+00 -3.891696271e+00 -4.273908224e+00 -4.273908224e+00 -3.180629594e+00 -3.180629594e+00 -4.068456178e+00 -4.068456178e+00 2.52 -3.888544015e+00 -3.888544015e+00 -4.306224204e+00 -4.306224204e+00 -3.157573509e+00 -3.157573509e+00 -4.130719224e+00 -4.130719224e+00 2.54 -3.882799325e+00 -3.882799325e+00 -4.333409291e+00 -4.333409291e+00 -3.132715391e+00 -3.132715391e+00 -4.186281193e+00 -4.186281193e+00 2.56 -3.874596717e+00 -3.874596717e+00 -4.355724659e+00 -4.355724659e+00 -3.106113188e+00 -3.106113188e+00 -4.235492089e+00 -4.235492089e+00 2.58 -3.864065739e+00 -3.864065739e+00 -4.373420902e+00 -4.373420902e+00 -3.077821630e+00 -3.077821630e+00 -4.278685098e+00 -4.278685098e+00 2.60 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