# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrK2Li # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 2.206075545e+07 2.206075545e+07 1.32 1.693423452e+07 1.693423452e+07 1.34 1.305024363e+07 1.305024363e+07 1.36 1.009548869e+07 1.009548869e+07 1.38 7.838658300e+06 7.838658300e+06 1.40 6.108208033e+06 6.108208033e+06 1.42 4.776365818e+06 4.776365818e+06 1.44 3.747561839e+06 3.747561839e+06 1.46 2.950020451e+06 2.950020451e+06 1.48 2.329621345e+06 2.329621345e+06 1.50 1.845399546e+06 1.845399546e+06 1.52 1.466230809e+06 1.466230809e+06 1.54 1.168381153e+06 1.168381153e+06 1.56 9.336880049e+05 9.336880049e+05 1.58 7.482039286e+05 7.482039286e+05 1.60 6.011823295e+05 6.011823295e+05 1.62 4.843157656e+05 4.843157656e+05 1.64 3.911617863e+05 3.911617863e+05 1.66 3.167085115e+05 3.167085115e+05 1.68 2.570452666e+05 2.570452666e+05 1.70 2.091115626e+05 2.091115626e+05 1.72 1.705052782e+05 1.705052782e+05 1.74 1.393356815e+05 1.393356815e+05 1.76 1.141105605e+05 1.141105605e+05 1.78 9.364901422e+04 9.364901422e+04 1.80 7.701410582e+04 7.701410582e+04 1.82 6.346043560e+04 6.346043560e+04 1.84 5.239359967e+04 5.239359967e+04 1.86 4.333842534e+04 4.333842534e+04 1.88 3.591414453e+04 3.591414453e+04 1.90 2.981493430e+04 2.981493430e+04 1.92 2.479457829e+04 2.479457829e+04 1.94 2.065442964e+04 2.065442964e+04 1.96 1.723387026e+04 1.723387026e+04 1.98 1.440274959e+04 1.440274959e+04 2.00 1.205538677e+04 1.205538677e+04 2.02 1.010581016e+04 1.010581016e+04 2.04 8.483904830e+03 8.483904830e+03 2.06 7.132398867e+03 7.132398867e+03 2.08 6.004429147e+03 6.004429147e+03 2.10 5.061570339e+03 5.061570339e+03 2.12 4.272258606e+03 4.272258606e+03 2.14 3.610521526e+03 3.610521526e+03 2.16 3.054946684e+03 3.054946684e+03 2.18 2.587862465e+03 2.587862465e+03 2.20 2.194635560e+03 2.194635560e+03 2.22 1.863152306e+03 1.863152306e+03 2.24 1.583360410e+03 1.583360410e+03 2.26 1.346905453e+03 1.346905453e+03 2.28 1.146833693e+03 1.146833693e+03 2.30 9.773484449e+02 9.773484449e+02 2.32 8.336104554e+02 8.336104554e+02 2.34 7.115740367e+02 7.115740367e+02 2.36 6.078532117e+02 6.078532117e+02 2.38 5.196082403e+02 5.196082403e+02 2.40 4.444539059e+02 4.444539059e+02 2.42 3.803872430e+02 3.803872430e+02 2.44 3.257217818e+02 3.257217818e+02 2.46 2.790366930e+02 2.790366930e+02 2.48 2.391331599e+02 2.391331599e+02 2.50 2.049982073e+02 2.049982073e+02 2.52 1.757752041e+02 1.757752041e+02 2.54 1.507391228e+02 1.507391228e+02 2.56 1.292751324e+02 1.292751324e+02 2.58 1.108614952e+02 1.108614952e+02 2.60 9.505499663e+01 9.505499663e+01 2.62 8.147960988e+01 8.147960988e+01 2.64 6.981378175e+01 6.981378175e+01 2.66 5.978372077e+01 5.978372077e+01 2.68 5.115626868e+01 5.115626868e+01 2.70 4.373241315e+01 4.373241315e+01 2.72 3.734208446e+01 3.734208446e+01 2.74 3.183965557e+01 3.183965557e+01 2.76 2.710084861e+01 2.710084861e+01 2.78 2.301902008e+01 2.301902008e+01 2.80 1.950266427e+01 1.950266427e+01 2.82 1.647329545e+01 1.647329545e+01 2.84 1.386353136e+01 1.386353136e+01 2.86 1.161547772e+01 1.161547772e+01 2.88 9.679275375e+00 9.679275375e+00 2.90 8.011920177e+00 8.011920177e+00 2.92 6.576875580e+00 6.576875580e+00 2.94 5.342389372e+00 5.342389372e+00 2.96 4.281101374e+00 4.281101374e+00 2.98 3.369605638e+00 3.369605638e+00 3.00 2.587352137e+00 2.587352137e+00 3.02 1.916782620e+00 1.916782620e+00 3.04 1.342753712e+00 1.342753712e+00 3.06 8.521650826e-01 8.521650826e-01 3.08 4.336819997e-01 4.336819997e-01 3.10 7.762453373e-02 7.762453373e-02 3.12 -2.244257064e-01 -2.244257064e-01 3.14 -4.797641157e-01 -4.797641157e-01 3.16 -6.947006841e-01 -6.947006841e-01 3.18 -8.746954890e-01 -8.746954890e-01 3.20 -1.024475478e+00 -1.024475478e+00 3.22 -1.148135140e+00 -1.148135140e+00 3.24 -1.249223289e+00 -1.249223289e+00 3.26 -1.330817865e+00 -1.330817865e+00 3.28 -1.395590395e+00 -1.395590395e+00 3.30 -1.445861509e+00 -1.445861509e+00 3.32 -1.483648748e+00 -1.483648748e+00 3.34 -1.510707686e+00 -1.510707686e+00 3.36 -1.528567301e+00 -1.528567301e+00 3.38 -1.538546746e+00 -1.538546746e+00 3.40 -1.541824655e+00 -1.541824655e+00 3.42 -1.539415514e+00 -1.539415514e+00 3.44 -1.532541538e+00 -1.532541538e+00 3.46 -1.521574010e+00 -1.521574010e+00 3.48 -1.507191305e+00 -1.507191305e+00 3.50 -1.489995986e+00 -1.489995986e+00 3.52 -1.470516910e+00 -1.470516910e+00 3.54 -1.449272993e+00 -1.449272993e+00 3.56 -1.426592537e+00 -1.426592537e+00 3.58 -1.402808397e+00 -1.402808397e+00 3.60 -1.378220366e+00 -1.378220366e+00 3.62 -1.353085967e+00 -1.353085967e+00 3.64 -1.327625151e+00 -1.327625151e+00 3.66 -1.302024471e+00 -1.302024471e+00 3.68 -1.276440789e+00 -1.276440789e+00 3.70 -1.251004593e+00 -1.251004593e+00 3.72 -1.225911650e+00 -1.225911650e+00 3.74 -1.201174335e+00 -1.201174335e+00 3.76 -1.176825665e+00 -1.176825665e+00 3.78 -1.152921059e+00 -1.152921059e+00 3.80 -1.129501593e+00 -1.129501593e+00 3.82 -1.106595911e+00 -1.106595911e+00 3.84 -1.084221969e+00 -1.084221969e+00 3.86 -1.062388631e+00 -1.062388631e+00 3.88 -1.041097106e+00 -1.041097106e+00 3.90 -1.020342238e+00 -1.020342238e+00 3.92 -1.000112946e+00 -1.000112946e+00 3.94 -9.803956645e-01 -9.803956645e-01 3.96 -9.611726380e-01 -9.611726380e-01 3.98 -9.424240514e-01 -9.424240514e-01 4.00 -9.241281914e-01 -9.241281914e-01 4.02 -9.062622736e-01 -9.062622736e-01 4.04 -8.888029542e-01 -8.888029542e-01 4.06 -8.717267566e-01 -8.717267566e-01 4.08 -8.550104199e-01 -8.550104199e-01 4.10 -8.386311785e-01 -8.386311785e-01 4.12 -8.225668964e-01 -8.225668964e-01 4.14 -8.068180076e-01 -8.068180076e-01 4.16 -7.913390886e-01 -7.913390886e-01 4.18 -7.761111063e-01 -7.761111063e-01 4.20 -7.611166408e-01 -7.611166408e-01 4.22 -7.464188987e-01 -7.464188987e-01 4.24 -7.319305133e-01 -7.319305133e-01 4.26 -7.176102158e-01 -7.176102158e-01 4.28 -7.034482504e-01 -7.034482504e-01 4.30 -6.894353613e-01 -6.894353613e-01 4.32 -6.755762976e-01 -6.755762976e-01 4.34 -6.619467766e-01 -6.619467766e-01 4.36 -6.484197124e-01 -6.484197124e-01 4.38 -6.349915817e-01 -6.349915817e-01 4.40 -6.216589512e-01 -6.216589512e-01 4.42 -6.084185677e-01 -6.084185677e-01 4.44 -5.952674107e-01 -5.952674107e-01 4.46 -5.822027401e-01 -5.822027401e-01 4.48 -5.692221405e-01 -5.692221405e-01 4.50 -5.563235601e-01 -5.563235601e-01 4.52 -5.435053455e-01 -5.435053455e-01 4.54 -5.307662715e-01 -5.307662715e-01 4.56 -5.181055663e-01 -5.181055663e-01 4.58 -5.055229313e-01 -5.055229313e-01 4.60 -4.930185568e-01 -4.930185568e-01 4.62 -4.805931320e-01 -4.805931320e-01 4.64 -4.682478500e-01 -4.682478500e-01 4.66 -4.559846731e-01 -4.559846731e-01 4.68 -4.438056614e-01 -4.438056614e-01 4.70 -4.317133036e-01 -4.317133036e-01 4.72 -4.197107725e-01 -4.197107725e-01 4.74 -4.078016965e-01 -4.078016965e-01 4.76 -3.959889429e-01 -3.959889429e-01 4.78 -3.842764194e-01 -3.842764194e-01 4.80 -3.726711114e-01 -3.726711114e-01 4.82 -3.611781590e-01 -3.611781590e-01 4.84 -3.498028808e-01 -3.498028808e-01 4.86 -3.385511445e-01 -3.385511445e-01 4.88 -3.274288889e-01 -3.274288889e-01 4.90 -3.164422321e-01 -3.164422321e-01 4.92 -3.055974260e-01 -3.055974260e-01 4.94 -2.949008097e-01 -2.949008097e-01 4.96 -2.843587621e-01 -2.843587621e-01 4.98 -2.739776548e-01 -2.739776548e-01 5.00 -2.637638054e-01 -2.637638054e-01 5.02 -2.537234315e-01 -2.537234315e-01 5.04 -2.438626057e-01 -2.438626057e-01 5.06 -2.341872129e-01 -2.341872129e-01 5.08 -2.247029087e-01 -2.247029087e-01 5.10 -2.154150809e-01 -2.154150809e-01 5.12 -2.063288131e-01 -2.063288131e-01 5.14 -1.974488512e-01 -1.974488512e-01 5.16 -1.887795735e-01 -1.887795735e-01 5.18 -1.803249631e-01 -1.803249631e-01 5.20 -1.720885848e-01 -1.720885848e-01 5.22 -1.640735648e-01 -1.640735648e-01 5.24 -1.562825743e-01 -1.562825743e-01 5.26 -1.487178164e-01 -1.487178164e-01 5.28 -1.413810171e-01 -1.413810171e-01 5.30 -1.342734194e-01 -1.342734194e-01 5.32 -1.273959856e-01 -1.273959856e-01 5.34 -1.207490990e-01 -1.207490990e-01 5.36 -1.143321439e-01 -1.143321439e-01 5.38 -1.081444537e-01 -1.081444537e-01 5.40 -1.021848987e-01 -1.021848987e-01 5.42 -9.645189850e-02 -9.645189850e-02 5.44 -9.094343795e-02 -9.094343795e-02 5.46 -8.565708453e-02 -8.565708453e-02 5.48 -8.059000812e-02 -8.059000812e-02 5.50 -7.573900239e-02 -7.573900239e-02 5.52 -7.110050756e-02 -7.110050756e-02 5.54 -6.667063457e-02 -6.667063457e-02 5.56 -6.244519004e-02 -6.244519004e-02 5.58 -5.841970215e-02 -5.841970215e-02 5.60 -5.458944689e-02 -5.458944689e-02 5.62 -5.094947467e-02 -5.094947467e-02 5.64 -4.749463701e-02 -4.749463701e-02 5.66 -4.421961311e-02 -4.421961311e-02 5.68 -4.111893605e-02 -4.111893605e-02 5.70 -3.818701961e-02 -3.818701961e-02 5.72 -3.542524846e-02 -3.542524846e-02 5.74 -3.282083171e-02 -3.282083171e-02 5.76 -3.036677758e-02 -3.036677758e-02 5.78 -2.805740774e-02 -2.805740774e-02 5.80 -2.588702425e-02 -2.588702425e-02 5.82 -2.384993142e-02 -2.384993142e-02 5.84 -2.194045642e-02 -2.194045642e-02 5.86 -2.015296837e-02 -2.015296837e-02 5.88 -1.848189608e-02 -1.848189608e-02 5.90 -1.692174437e-02 -1.692174437e-02 5.92 -1.546710886e-02 -1.546710886e-02 5.94 -1.411268945e-02 -1.411268945e-02 5.96 -1.285330227e-02 -1.285330227e-02 5.98 -1.168389040e-02 -1.168389040e-02 6.00 -1.059953309e-02 -1.059953309e-02