# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Cd2SZn # 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 2.156686975e+04 2.156686977e+04 0.88 1.880923643e+04 1.880923645e+04 0.90 1.643584526e+04 1.643584528e+04 0.92 1.438286961e+04 1.438286962e+04 0.94 1.260731618e+04 1.260731619e+04 0.96 1.107245229e+04 1.107245230e+04 0.98 9.745721592e+03 9.745721605e+03 1.00 8.600330747e+03 8.600330759e+03 1.02 7.612255026e+03 7.612255037e+03 1.04 6.757372319e+03 6.757372330e+03 1.06 6.010989491e+03 6.010989501e+03 1.08 5.352331890e+03 5.352331897e+03 1.10 4.768814147e+03 4.768814156e+03 1.12 4.252743550e+03 4.252743557e+03 1.14 3.797893513e+03 3.797893520e+03 1.16 3.398453105e+03 3.398453111e+03 1.18 3.047966569e+03 3.047966575e+03 1.20 2.739409682e+03 2.739409688e+03 1.22 2.466355458e+03 2.466355463e+03 1.24 2.224102172e+03 2.224102177e+03 1.26 2.009293890e+03 2.009293894e+03 1.28 1.818885819e+03 1.818885823e+03 1.30 1.650033772e+03 1.650033775e+03 1.32 1.500154292e+03 1.500154295e+03 1.34 1.366885450e+03 1.366885453e+03 1.36 1.248148649e+03 1.248148652e+03 1.38 1.142123732e+03 1.142123734e+03 1.40 1.047067987e+03 1.047067988e+03 1.42 9.611953437e+02 9.611953454e+02 1.44 8.827576769e+02 8.827576794e+02 1.46 8.103231821e+02 8.103231835e+02 1.48 7.429855550e+02 7.429855566e+02 1.50 6.802321829e+02 6.802321845e+02 1.52 6.217269726e+02 6.217269740e+02 1.54 5.672455391e+02 5.672455404e+02 1.56 5.166420798e+02 5.166420811e+02 1.58 4.697940944e+02 4.697940955e+02 1.60 4.265662968e+02 4.265662978e+02 1.62 3.868079465e+02 3.868079474e+02 1.64 3.503603657e+02 3.503603663e+02 1.66 3.170655675e+02 3.170655681e+02 1.68 2.867732757e+02 2.867732764e+02 1.70 2.593441644e+02 2.593441650e+02 1.72 2.346483189e+02 2.346483195e+02 1.74 2.125584165e+02 2.125584169e+02 1.76 1.929385819e+02 1.929385822e+02 1.78 1.756319882e+02 1.756319886e+02 1.80 1.604509052e+02 1.604509056e+02 1.82 1.471729774e+02 1.471729778e+02 1.84 1.355447302e+02 1.355447305e+02 1.86 1.252933901e+02 1.252933904e+02 1.88 1.161492939e+02 1.161492942e+02 1.90 1.078767676e+02 1.078767679e+02 1.92 1.003007617e+02 1.003007619e+02 1.94 9.330887082e+01 9.330887107e+01 1.96 8.682591035e+01 8.682591061e+01 1.98 8.079136965e+01 8.079136990e+01 2.00 7.515658839e+01 7.515658846e+01 2.02 6.988703792e+01 6.988703799e+01 2.04 6.496055141e+01 6.496055167e+01 2.06 6.036193343e+01 6.036193351e+01 2.08 5.607822395e+01 5.607822412e+01 2.10 5.209675343e+01 5.209675350e+01 2.12 4.840428413e+01 4.840428421e+01 2.14 4.498632717e+01 4.498632729e+01 2.16 4.182680483e+01 4.182680506e+01 2.18 3.890804410e+01 3.890804432e+01 2.20 3.621094155e+01 3.621094174e+01 2.22 3.371525292e+01 3.371525298e+01 2.24 3.140004496e+01 3.140004516e+01 2.26 2.924431058e+01 2.924431075e+01 2.28 2.722774600e+01 2.722774612e+01 2.30 2.533162010e+01 2.533162021e+01 2.32 2.353961973e+01 2.353961984e+01 2.34 2.183850433e+01 2.183850443e+01 2.36 2.021840014e+01 2.021840024e+01 2.38 1.867264904e+01 1.867264914e+01 2.40 1.719727067e+01 1.719727071e+01 2.42 1.579019285e+01 1.579019288e+01 2.44 1.445040629e+01 1.445040632e+01 2.46 1.317724176e+01 1.317724179e+01 2.48 1.196999631e+01 1.196999633e+01 2.50 1.082786737e+01 1.082786740e+01 2.52 9.749960142e+00 9.749960170e+00 2.54 8.735281083e+00 8.735281120e+00 2.56 7.782727816e+00 7.782727851e+00 2.58 6.891079535e+00 6.891079568e+00 2.60 6.058988808e+00 6.058988840e+00 2.62 5.284974729e+00 5.284974760e+00 2.64 4.567417924e+00 4.567417953e+00 2.66 3.904557817e+00 3.904557844e+00 2.68 3.294492714e+00 3.294492705e+00 2.70 2.735182769e+00 2.735182758e+00 2.72 2.224457559e+00 2.224457576e+00 2.74 1.760027478e+00 1.760027517e+00 2.76 1.339500318e+00 1.339500331e+00 2.78 9.604034339e-01 9.604034468e-01 2.80 6.202118359e-01 6.202118350e-01 2.82 3.163821397e-01 3.163821389e-01 2.84 4.639159091e-02 4.639159024e-02 2.86 -1.922185102e-01 -1.922185108e-01 2.88 -4.017978067e-01 -4.017978072e-01 2.90 -5.845436937e-01 -5.845436940e-01 2.92 -7.424649825e-01 -7.424649828e-01 2.94 -8.773586203e-01 -8.773586203e-01 2.96 -9.908060196e-01 -9.908060196e-01 2.98 -1.084194146e+00 -1.084194146e+00 3.00 -1.158762339e+00 -1.158762339e+00 3.02 -1.215668436e+00 -1.215668436e+00 3.04 -1.256058607e+00 -1.256058607e+00 3.06 -1.281119017e+00 -1.281119017e+00 3.08 -1.292091442e+00 -1.292091442e+00 3.10 -1.290252591e+00 -1.290252591e+00 3.12 -1.276877745e+00 -1.276877745e+00 3.14 -1.253211794e+00 -1.253211794e+00 3.16 -1.220453240e+00 -1.220453240e+00 3.18 -1.179745258e+00 -1.179745258e+00 3.20 -1.132170733e+00 -1.132170733e+00 3.22 -1.078751610e+00 -1.078751610e+00 3.24 -1.020453226e+00 -1.020453226e+00 3.26 -9.581938079e-01 -9.581938079e-01 3.28 -8.928583695e-01 -8.928583695e-01 3.30 -8.253150469e-01 -8.253150469e-01 3.32 -7.564304912e-01 -7.564304912e-01 3.34 -6.870799251e-01 -6.870799251e-01 3.36 -6.181475219e-01 -6.181475219e-01 3.38 -5.505146893e-01 -5.505146893e-01 3.40 -4.850375847e-01 -4.850375847e-01 3.42 -4.225190232e-01 -4.225190232e-01 3.44 -3.636808435e-01 -3.636808435e-01 3.46 -3.091397270e-01 -3.091397270e-01 3.48 -2.593859674e-01 -2.593859674e-01 3.50 -2.147644744e-01 -2.147644744e-01 3.52 -1.754589489e-01 -1.754589489e-01 3.54 -1.414813130e-01 -1.414813130e-01 3.56 -1.126691416e-01 -1.126691416e-01 3.58 -8.869431443e-02 -8.869431443e-02 3.60 -6.908613730e-02 -6.908613730e-02 3.62 -5.327118389e-02 -5.327118389e-02 3.64 -4.062926480e-02 -4.062926480e-02 3.66 -3.055952790e-02 -3.055952790e-02 3.68 -2.254319018e-02 -2.254319018e-02 3.70 -1.618318329e-02 -1.618318329e-02 3.72 -1.120346189e-02 -1.120346189e-02 3.74 -7.408853248e-03 -7.408853248e-03 3.76 -4.632735875e-03 -4.632735875e-03 3.78 -2.705897747e-03 -2.705897747e-03 3.80 -1.453125567e-03 -1.453125567e-03 3.82 -7.024778112e-04 -7.024778112e-04 3.84 -2.969916927e-04 -2.969916927e-04 3.86 -1.054395153e-04 -1.054395153e-04 3.88 -2.963753622e-05 -2.963753622e-05 3.90 -6.035827701e-06 -6.035827701e-06 3.92 -7.741307051e-07 -7.741307051e-07 3.94 -4.941919442e-08 -4.941919442e-08 3.96 -1.024014389e-09 -1.024014389e-09 3.98 -2.895297865e-12 -2.895297865e-12 4.00 -1.418126971e-16 -1.418126971e-16 4.02 -1.959267301e-25 -1.959267301e-25 4.04 -4.306274410e-54 -4.306274410e-54 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00