# 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 = BrNa2Rb # 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 3.753389983e+05 3.753389983e+05 1.32 2.987073667e+05 2.987073667e+05 1.34 2.385192180e+05 2.385192180e+05 1.36 1.910783538e+05 1.910783538e+05 1.38 1.535565899e+05 1.535565899e+05 1.40 1.237804563e+05 1.237804563e+05 1.42 1.000750701e+05 1.000750701e+05 1.44 8.114286093e+04 8.114286093e+04 1.46 6.597652147e+04 6.597652147e+04 1.48 5.379109310e+04 5.379109310e+04 1.50 4.397246683e+04 4.397246683e+04 1.52 3.603880692e+04 3.603880692e+04 1.54 2.961067884e+04 2.961067884e+04 1.56 2.438866624e+04 2.438866624e+04 1.58 2.013538678e+04 2.013538678e+04 1.60 1.666241281e+04 1.666241281e+04 1.62 1.381973631e+04 1.381973631e+04 1.64 1.148740523e+04 1.148740523e+04 1.66 9.569276430e+03 9.569276430e+03 1.68 7.988216209e+03 7.988216209e+03 1.70 6.682111746e+03 6.682111746e+03 1.72 5.600841663e+03 5.600841663e+03 1.74 4.703800535e+03 4.703800535e+03 1.76 3.958085987e+03 3.958085987e+03 1.78 3.336944316e+03 3.336944316e+03 1.80 2.818510721e+03 2.818510721e+03 1.82 2.384984042e+03 2.384984042e+03 1.84 2.021804715e+03 2.021804715e+03 1.86 1.716972031e+03 1.716972031e+03 1.88 1.460636474e+03 1.460636474e+03 1.90 1.244698097e+03 1.244698097e+03 1.92 1.062475491e+03 1.062475491e+03 1.94 9.084423317e+02 9.084423317e+02 1.96 7.780424058e+02 7.780424058e+02 1.98 6.674714587e+02 6.674714587e+02 2.00 5.735358117e+02 5.735358117e+02 2.02 4.936047392e+02 4.936047392e+02 2.04 4.254821954e+02 4.254821954e+02 2.06 3.673327598e+02 3.673327598e+02 2.08 3.176190074e+02 3.176190074e+02 2.10 2.750528747e+02 2.750528747e+02 2.12 2.385507624e+02 2.385507624e+02 2.14 2.072052037e+02 2.072052037e+02 2.16 1.802452543e+02 1.802452543e+02 2.18 1.570198873e+02 1.570198873e+02 2.20 1.369814611e+02 1.369814611e+02 2.22 1.196664896e+02 1.196664896e+02 2.24 1.046849432e+02 1.046849432e+02 2.26 9.170192440e+01 9.170192440e+01 2.28 8.043167351e+01 8.043167351e+01 2.30 7.063284936e+01 7.063284936e+01 2.32 6.209999735e+01 6.209999735e+01 2.34 5.465883273e+01 5.465883273e+01 2.36 4.815993966e+01 4.815993966e+01 2.38 4.247961817e+01 4.247961817e+01 2.40 3.750276891e+01 3.750276891e+01 2.42 3.313534086e+01 3.313534086e+01 2.44 2.929884337e+01 2.929884337e+01 2.46 2.592200747e+01 2.592200747e+01 2.48 2.294500436e+01 2.294500436e+01 2.50 2.031660979e+01 2.031660979e+01 2.52 1.799229297e+01 1.799229297e+01 2.54 1.593422310e+01 1.593422310e+01 2.56 1.410932923e+01 1.410932923e+01 2.58 1.248907733e+01 1.248907733e+01 2.60 1.104853344e+01 1.104853344e+01 2.62 9.766127845e+00 9.766127845e+00 2.64 8.623203661e+00 8.623203661e+00 2.66 7.603363570e+00 7.603363570e+00 2.68 6.692359873e+00 6.692359873e+00 2.70 5.879433342e+00 5.879433342e+00 2.72 5.150359025e+00 5.150359025e+00 2.74 4.496940653e+00 4.496940653e+00 2.76 3.910672199e+00 3.910672199e+00 2.78 3.384436478e+00 3.384436478e+00 2.80 2.911666794e+00 2.911666794e+00 2.82 2.486570033e+00 2.486570033e+00 2.84 2.104168920e+00 2.104168920e+00 2.86 1.759979801e+00 1.759979801e+00 2.88 1.450035958e+00 1.450035958e+00 2.90 1.170804076e+00 1.170804076e+00 2.92 9.191487923e-01 9.191487923e-01 2.94 6.922879792e-01 6.922879792e-01 2.96 4.877455846e-01 4.877455846e-01 2.98 3.032800865e-01 3.032800865e-01 3.00 1.369055813e-01 1.369055813e-01 3.02 -1.304959819e-02 -1.304959819e-02 3.04 -1.481576482e-01 -1.481576482e-01 3.06 -2.698220878e-01 -2.698220878e-01 3.08 -3.792953645e-01 -3.792953645e-01 3.10 -4.776927811e-01 -4.776927811e-01 3.12 -5.660238121e-01 -5.660238121e-01 3.14 -6.451845284e-01 -6.451845284e-01 3.16 -7.159775076e-01 -7.159775076e-01 3.18 -7.791417066e-01 -7.791417066e-01 3.20 -8.353228063e-01 -8.353228063e-01 3.22 -8.849724481e-01 -8.849724481e-01 3.24 -9.287809099e-01 -9.287809099e-01 3.26 -9.672185616e-01 -9.672185616e-01 3.28 -1.000655900e+00 -1.000655900e+00 3.30 -1.029485289e+00 -1.029485289e+00 3.32 -1.054064749e+00 -1.054064749e+00 3.34 -1.074728040e+00 -1.074728040e+00 3.36 -1.091779269e+00 -1.091779269e+00 3.38 -1.105474072e+00 -1.105474072e+00 3.40 -1.116085367e+00 -1.116085367e+00 3.42 -1.123854147e+00 -1.123854147e+00 3.44 -1.129005272e+00 -1.129005272e+00 3.46 -1.131749138e+00 -1.131749138e+00 3.48 -1.132283414e+00 -1.132283414e+00 3.50 -1.130793982e+00 -1.130793982e+00 3.52 -1.127455707e+00 -1.127455707e+00 3.54 -1.122434145e+00 -1.122434145e+00 3.56 -1.115884778e+00 -1.115884778e+00 3.58 -1.107953982e+00 -1.107953982e+00 3.60 -1.098770998e+00 -1.098770998e+00 3.62 -1.088720755e+00 -1.088720755e+00 3.64 -1.077621898e+00 -1.077621898e+00 3.66 -1.065596841e+00 -1.065596841e+00 3.68 -1.052759759e+00 -1.052759759e+00 3.70 -1.039215886e+00 -1.039215886e+00 3.72 -1.025061669e+00 -1.025061669e+00 3.74 -1.010385966e+00 -1.010385966e+00 3.76 -9.952699897e-01 -9.952699897e-01 3.78 -9.797876000e-01 -9.797876000e-01 3.80 -9.640059299e-01 -9.640059299e-01 3.82 -9.479858309e-01 -9.479858309e-01 3.84 -9.317823175e-01 -9.317823175e-01 3.86 -9.154450064e-01 -9.154450064e-01 3.88 -8.990185452e-01 -8.990185452e-01 3.90 -8.825430308e-01 -8.825430308e-01 3.92 -8.660544106e-01 -8.660544106e-01 3.94 -8.495848662e-01 -8.495848662e-01 3.96 -8.331858154e-01 -8.331858154e-01 3.98 -8.169532311e-01 -8.169532311e-01 4.00 -8.007941024e-01 -8.007941024e-01 4.02 -7.847325748e-01 -7.847325748e-01 4.04 -7.687901131e-01 -7.687901131e-01 4.06 -7.529847723e-01 -7.529847723e-01 4.08 -7.373344060e-01 -7.373344060e-01 4.10 -7.218543443e-01 -7.218543443e-01 4.12 -7.065579261e-01 -7.065579261e-01 4.14 -6.914569832e-01 -6.914569832e-01 4.16 -6.765619954e-01 -6.765619954e-01 4.18 -6.618822245e-01 -6.618822245e-01 4.20 -6.474258262e-01 -6.474258262e-01 4.22 -6.332794940e-01 -6.332794940e-01 4.24 -6.193774749e-01 -6.193774749e-01 4.26 -6.056980714e-01 -6.056980714e-01 4.28 -5.922492017e-01 -5.922492017e-01 4.30 -5.790375008e-01 -5.790375008e-01 4.32 -5.660684122e-01 -5.660684122e-01 4.34 -5.533462705e-01 -5.533462705e-01 4.36 -5.408743739e-01 -5.408743739e-01 4.38 -5.286550497e-01 -5.286550497e-01 4.40 -5.166897125e-01 -5.166897125e-01 4.42 -5.049789161e-01 -5.049789161e-01 4.44 -4.935224024e-01 -4.935224024e-01 4.46 -4.823191453e-01 -4.823191453e-01 4.48 -4.713673929e-01 -4.713673929e-01 4.50 -4.607119339e-01 -4.607119339e-01 4.52 -4.503097288e-01 -4.503097288e-01 4.54 -4.401386242e-01 -4.401386242e-01 4.56 -4.301958972e-01 -4.301958972e-01 4.58 -4.204786218e-01 -4.204786218e-01 4.60 -4.109828653e-01 -4.109828653e-01 4.62 -4.017040505e-01 -4.017040505e-01 4.64 -3.926370269e-01 -3.926370269e-01 4.66 -3.837750278e-01 -3.837750278e-01 4.68 -3.751131542e-01 -3.751131542e-01 4.70 -3.666449763e-01 -3.666449763e-01 4.72 -3.583636896e-01 -3.583636896e-01 4.74 -3.502622393e-01 -3.502622393e-01 4.76 -3.423317598e-01 -3.423317598e-01 4.78 -3.345641064e-01 -3.345641064e-01 4.80 -3.269547404e-01 -3.269547404e-01 4.82 -3.194961461e-01 -3.194961461e-01 4.84 -3.121808453e-01 -3.121808453e-01 4.86 -3.050014476e-01 -3.050014476e-01 4.88 -2.979506975e-01 -2.979506975e-01 4.90 -2.910215193e-01 -2.910215193e-01 4.92 -2.842070590e-01 -2.842070590e-01 4.94 -2.775007225e-01 -2.775007225e-01 4.96 -2.708960563e-01 -2.708960563e-01 4.98 -2.643872230e-01 -2.643872230e-01 5.00 -2.579686513e-01 -2.579686513e-01 5.02 -2.516351037e-01 -2.516351037e-01 5.04 -2.453817444e-01 -2.453817444e-01 5.06 -2.392041568e-01 -2.392041568e-01 5.08 -2.330983576e-01 -2.330983576e-01 5.10 -2.270608061e-01 -2.270608061e-01 5.12 -2.210884113e-01 -2.210884113e-01 5.14 -2.151785341e-01 -2.151785341e-01 5.16 -2.093356841e-01 -2.093356841e-01 5.18 -2.038320736e-01 -2.038320736e-01 5.20 -1.983988412e-01 -1.983988412e-01 5.22 -1.929874348e-01 -1.929874348e-01 5.24 -1.876006300e-01 -1.876006300e-01 5.26 -1.822413467e-01 -1.822413467e-01 5.28 -1.769126456e-01 -1.769126456e-01 5.30 -1.716177213e-01 -1.716177213e-01 5.32 -1.663598937e-01 -1.663598937e-01 5.34 -1.611425968e-01 -1.611425968e-01 5.36 -1.559693646e-01 -1.559693646e-01 5.38 -1.508438161e-01 -1.508438161e-01 5.40 -1.457696378e-01 -1.457696378e-01 5.42 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