# 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 = BrF2Na # 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 1.596693427e+03 1.596693427e+03 1.22 nan 1.356714989e+03 1.24 nan 1.157368435e+03 1.26 9.910349906e+02 9.910349906e+02 1.28 8.517573554e+02 8.517573554e+02 1.30 7.347374282e+02 7.347374282e+02 1.32 6.361616504e+02 6.361616504e+02 1.34 5.527132253e+02 5.527132253e+02 1.36 4.818716904e+02 4.818716904e+02 1.38 4.215004297e+02 4.215004297e+02 1.40 3.698818918e+02 3.698818918e+02 1.42 3.256206077e+02 3.256206077e+02 1.44 2.875286661e+02 2.875286661e+02 1.46 2.546474351e+02 2.546474351e+02 1.48 2.261766398e+02 2.261766398e+02 1.50 2.014524329e+02 2.014524329e+02 1.52 1.799138720e+02 1.799138720e+02 1.54 1.611291341e+02 1.611291341e+02 1.56 1.446718499e+02 1.446718499e+02 1.58 1.302081349e+02 1.302081349e+02 1.60 1.174641804e+02 1.174641804e+02 1.62 1.062168258e+02 1.062168258e+02 1.64 9.625130074e+01 9.625130074e+01 1.66 8.739611780e+01 8.739611780e+01 1.68 7.950807533e+01 7.950807533e+01 1.70 7.246987716e+01 7.246987716e+01 1.72 6.617950587e+01 6.617950587e+01 1.74 6.053516946e+01 6.053516946e+01 1.76 5.545726141e+01 5.545726141e+01 1.78 5.087958224e+01 5.087958224e+01 1.80 4.674313448e+01 4.674313448e+01 1.82 4.299815059e+01 4.299815059e+01 1.84 3.959852036e+01 3.959852036e+01 1.86 3.650583647e+01 3.650583647e+01 1.88 3.368846202e+01 3.368846202e+01 1.90 3.111484790e+01 3.111484790e+01 1.92 2.876054728e+01 2.876054728e+01 1.94 2.660391122e+01 2.660391122e+01 1.96 2.462644247e+01 2.462644247e+01 1.98 2.280740718e+01 2.280740718e+01 2.00 2.113104091e+01 2.113104091e+01 2.02 1.958154137e+01 1.958154137e+01 2.04 1.814965761e+01 1.814965761e+01 2.06 1.682432669e+01 1.682432669e+01 2.08 1.559554660e+01 1.559554660e+01 2.10 1.445403903e+01 1.445403903e+01 2.12 1.339390507e+01 1.339390507e+01 2.14 1.240653473e+01 1.240653473e+01 2.16 1.148538847e+01 1.148538847e+01 2.18 1.062596275e+01 1.062596275e+01 2.20 9.823555630e+00 9.823555630e+00 2.22 9.073695067e+00 9.073695067e+00 2.24 8.372439983e+00 8.372439983e+00 2.26 7.716295569e+00 7.716295569e+00 2.28 7.102155299e+00 7.102155299e+00 2.30 6.526943582e+00 6.526943582e+00 2.32 5.988536718e+00 5.988536718e+00 2.34 5.484762287e+00 5.484762287e+00 2.36 5.012936031e+00 5.012936031e+00 2.38 4.571418447e+00 4.571418447e+00 2.40 4.159070403e+00 4.159070403e+00 2.42 3.774214222e+00 3.774214222e+00 2.44 3.415096684e+00 3.415096684e+00 2.46 3.080461532e+00 3.080461532e+00 2.48 2.769040010e+00 2.769040010e+00 2.50 2.479331388e+00 2.479331388e+00 2.52 2.210399398e+00 2.210399398e+00 2.54 1.961058542e+00 1.961058542e+00 2.56 1.730111372e+00 1.730111372e+00 2.58 1.515983928e+00 1.515983928e+00 2.60 1.317850123e+00 1.317850123e+00 2.62 1.135153389e+00 1.135153389e+00 2.64 9.671641631e-01 9.671641631e-01 2.66 8.128849226e-01 8.128849226e-01 2.68 6.713936849e-01 6.713936849e-01 2.70 5.418179885e-01 5.418179885e-01 2.72 4.233287681e-01 4.233287681e-01 2.74 3.151394210e-01 3.151394210e-01 2.76 2.165132083e-01 2.165132083e-01 2.78 1.267271645e-01 1.267271645e-01 2.80 4.510150966e-02 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-6.087712665e-01 -6.087712665e-01 3.34 -6.078342449e-01 -6.078342449e-01 3.36 -6.061861148e-01 -6.061861148e-01 3.38 -6.043785914e-01 -6.043785914e-01 3.40 -6.019521931e-01 -6.019521931e-01 3.42 -5.989425176e-01 -5.989425176e-01 3.44 -5.954412088e-01 -5.954412088e-01 3.46 -5.915320314e-01 -5.915320314e-01 3.48 -5.872912305e-01 -5.872912305e-01 3.50 -5.827878494e-01 -5.827878494e-01 3.52 -5.780839668e-01 -5.780839668e-01 3.54 -5.732350021e-01 -5.732350021e-01 3.56 -5.682900781e-01 -5.682900781e-01 3.58 -5.632920079e-01 -5.632920079e-01 3.60 -5.582776239e-01 -5.582776239e-01 3.62 -5.532780116e-01 -5.532780116e-01 3.64 -5.483187606e-01 -5.483187606e-01 3.66 -5.434202371e-01 -5.434202371e-01 3.68 -5.386010404e-01 -5.386010404e-01 3.70 -5.341236908e-01 -5.341236908e-01 3.72 -5.296858377e-01 -5.296858377e-01 3.74 -5.252997713e-01 -5.252997713e-01 3.76 -5.209725418e-01 -5.209725418e-01 3.78 -5.167070073e-01 -5.167070073e-01 3.80 -5.125023906e-01 -5.125023906e-01 3.82 -5.083548366e-01 -5.083548366e-01 3.84 -5.042579605e-01 -5.042579605e-01 3.86 -5.002033785e-01 -5.002033785e-01 3.88 -4.961802199e-01 -4.961802199e-01 3.90 -4.921786689e-01 -4.921786689e-01 3.92 -4.881873075e-01 -4.881873075e-01 3.94 -4.841944441e-01 -4.841944441e-01 3.96 -4.801998644e-01 -4.801998644e-01 3.98 -4.762276212e-01 -4.762276212e-01 4.00 -4.722093590e-01 -4.722093590e-01 4.02 -4.681374426e-01 -4.681374426e-01 4.04 -4.640055899e-01 -4.640055899e-01 4.06 -4.598076888e-01 -4.598076888e-01 4.08 -4.555385005e-01 -4.555385005e-01 4.10 -4.511943834e-01 -4.511943834e-01 4.12 -4.467728265e-01 -4.467728265e-01 4.14 -4.422724352e-01 -4.422724352e-01 4.16 -4.376928893e-01 -4.376928893e-01 4.18 -4.330348773e-01 -4.330348773e-01 4.20 -4.283000107e-01 -4.283000107e-01 4.22 -4.235702913e-01 -4.235702913e-01 4.24 -4.187767905e-01 -4.187767905e-01 4.26 -4.138962071e-01 -4.138962071e-01 4.28 -4.089361786e-01 -4.089361786e-01 4.30 -4.039041704e-01 -4.039041704e-01 4.32 -3.988073676e-01 -3.988073676e-01 4.34 -3.936527530e-01 -3.936527530e-01 4.36 -3.884469177e-01 -3.884469177e-01 4.38 -3.831960334e-01 -3.831960334e-01 4.40 -3.779058131e-01 -3.779058131e-01 4.42 -3.725814676e-01 -3.725814676e-01 4.44 -3.672276699e-01 -3.672276699e-01 4.46 -3.618485282e-01 -3.618485282e-01 4.48 -3.565715914e-01 -3.565715914e-01 4.50 -3.514128524e-01 -3.514128524e-01 4.52 -3.463955013e-01 -3.463955013e-01 4.54 -3.413113479e-01 -3.413113479e-01 4.56 -3.361640671e-01 -3.361640671e-01 4.58 -3.309604190e-01 -3.309604190e-01 4.60 -3.257052922e-01 -3.257052922e-01 4.62 -3.204026823e-01 -3.204026823e-01 4.64 -3.150557935e-01 -3.150557935e-01 4.66 -3.096671281e-01 -3.096671281e-01 4.68 -3.042385787e-01 -3.042385787e-01 4.70 -2.987715240e-01 -2.987715240e-01 4.72 -2.932669247e-01 -2.932669247e-01 4.74 -2.877254203e-01 -2.877254203e-01 4.76 -2.821472972e-01 -2.821472972e-01 4.78 -2.765327839e-01 -2.765327839e-01 4.80 -2.708823485e-01 -2.708823485e-01 4.82 -2.651962648e-01 -2.651962648e-01 4.84 -2.594749291e-01 -2.594749291e-01 4.86 -2.537189335e-01 -2.537189335e-01 4.88 -2.479291326e-01 -2.479291326e-01 4.90 -2.421067018e-01 -2.421067018e-01 4.92 -2.362531886e-01 -2.362531886e-01 4.94 -2.303705545e-01 -2.303705545e-01 4.96 -2.244612084e-01 -2.244612084e-01 4.98 -2.185280314e-01 -2.185280314e-01 5.00 -2.125743920e-01 -2.125743920e-01 5.02 -2.066041535e-01 -2.066041535e-01 5.04 -2.006216718e-01 -2.006216718e-01 5.06 -1.946317857e-01 -1.946317857e-01 5.08 -1.886397993e-01 -1.886397993e-01 5.10 -1.826514565e-01 -1.826514565e-01 5.12 -1.766729094e-01 -1.766729094e-01 5.14 -1.707106805e-01 -1.707106805e-01 5.16 -1.647716194e-01 -1.647716194e-01 5.18 -1.588628544e-01 -1.588628544e-01 5.20 -1.529917414e-01 -1.529917414e-01 5.22 -1.472426802e-01 -1.472426802e-01 5.24 -1.415523767e-01 -1.415523767e-01 5.26 -1.359098337e-01 -1.359098337e-01 5.28 -1.303243205e-01 -1.303243205e-01 5.30 -1.248048844e-01 -1.248048844e-01 5.32 -1.193603031e-01 -1.193603031e-01 5.34 -1.139990392e-01 -1.139990392e-01 5.36 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