# 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 = CdHg2Zn # 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 1.177205753e+04 1.177205755e+04 0.88 1.025116328e+04 1.025116330e+04 0.90 8.946997136e+03 8.946997150e+03 0.92 7.824051709e+03 7.824051721e+03 0.94 6.856227329e+03 6.856227339e+03 0.96 6.023497114e+03 6.023497123e+03 0.98 5.307511587e+03 5.307511596e+03 1.00 4.691038431e+03 4.691038439e+03 1.02 4.159435109e+03 4.159435116e+03 1.04 3.700279784e+03 3.700279790e+03 1.06 3.302040292e+03 3.302040298e+03 1.08 2.953698638e+03 2.953698642e+03 1.10 2.645683696e+03 2.645683701e+03 1.12 2.371192905e+03 2.371192909e+03 1.14 2.126041221e+03 2.126041225e+03 1.16 1.907380145e+03 1.907380148e+03 1.18 1.712739819e+03 1.712739822e+03 1.20 1.539688824e+03 1.539688826e+03 1.22 1.385797356e+03 1.385797358e+03 1.24 1.248744000e+03 1.248744002e+03 1.26 1.126491693e+03 1.126491695e+03 1.28 1.017363143e+03 1.017363145e+03 1.30 9.199747820e+02 9.199747838e+02 1.32 8.331643400e+02 8.331643416e+02 1.34 7.559216505e+02 7.559216516e+02 1.36 6.873445864e+02 6.873445874e+02 1.38 6.265699817e+02 6.265699822e+02 1.40 5.726787998e+02 5.726788003e+02 1.42 5.246675978e+02 5.246675982e+02 1.44 4.815015989e+02 4.815015999e+02 1.46 4.422160977e+02 4.422160986e+02 1.48 4.060331866e+02 4.060331874e+02 1.50 3.724328534e+02 3.724328541e+02 1.52 3.411211283e+02 3.411211290e+02 1.54 3.119319406e+02 3.119319412e+02 1.56 2.847574707e+02 2.847574713e+02 1.58 2.595141536e+02 2.595141541e+02 1.60 2.361245194e+02 2.361245199e+02 1.62 2.145152330e+02 2.145152335e+02 1.64 1.946197694e+02 1.946197697e+02 1.66 1.763784275e+02 1.763784278e+02 1.68 1.597342838e+02 1.597342842e+02 1.70 1.446271674e+02 1.446271677e+02 1.72 1.309894814e+02 1.309894817e+02 1.74 1.187448864e+02 1.187448866e+02 1.76 1.078082310e+02 1.078082312e+02 1.78 9.808586899e+01 9.808586916e+01 1.80 8.947634524e+01 8.947634539e+01 1.82 8.187159991e+01 8.187160004e+01 1.84 7.515890307e+01 7.515890319e+01 1.86 6.922375527e+01 6.922375536e+01 1.88 6.395388784e+01 6.395388791e+01 1.90 5.924415499e+01 5.924415506e+01 1.92 5.500150066e+01 5.500150071e+01 1.94 5.114857026e+01 5.114857030e+01 1.96 4.762458508e+01 4.762458512e+01 1.98 4.438335912e+01 4.438335914e+01 2.00 4.139010029e+01 4.139010030e+01 2.02 3.861890160e+01 3.861890161e+01 2.04 3.605082829e+01 3.605082830e+01 2.06 3.367140217e+01 3.367140217e+01 2.08 3.146816613e+01 3.146816612e+01 2.10 2.942937732e+01 2.942937732e+01 2.12 2.754335803e+01 2.754335802e+01 2.14 2.579804004e+01 2.579804002e+01 2.16 2.418081567e+01 2.418081566e+01 2.18 2.267866935e+01 2.267866933e+01 2.20 2.127844191e+01 2.127844188e+01 2.22 1.996718848e+01 1.996718848e+01 2.24 1.873263023e+01 1.873263021e+01 2.26 1.756366823e+01 1.756366821e+01 2.28 1.645089313e+01 1.645089311e+01 2.30 1.538697700e+01 1.538697699e+01 2.32 1.436681431e+01 1.436681430e+01 2.34 1.338731105e+01 1.338731104e+01 2.36 1.244684318e+01 1.244684317e+01 2.38 1.154458194e+01 1.154458193e+01 2.40 1.067997117e+01 1.067997116e+01 2.42 9.852498903e+00 9.852498894e+00 2.44 9.061661629e+00 9.061661621e+00 2.46 8.306969065e+00 8.306969057e+00 2.48 7.587941830e+00 7.587941823e+00 2.50 6.904106128e+00 6.904106121e+00 2.52 6.254988321e+00 6.254988318e+00 2.54 5.640109631e+00 5.640109628e+00 2.56 5.058980875e+00 5.058980872e+00 2.58 4.511097370e+00 4.511097367e+00 2.60 3.995933920e+00 3.995933917e+00 2.62 3.512939944e+00 3.512939941e+00 2.64 3.061534773e+00 3.061534766e+00 2.66 2.641103039e+00 2.641103032e+00 2.68 2.250990451e+00 2.250990449e+00 2.70 1.890499741e+00 1.890499738e+00 2.72 1.558886859e+00 1.558886855e+00 2.74 1.255357703e+00 1.255357698e+00 2.76 9.790651875e-01 9.790651837e-01 2.78 7.291069012e-01 7.291069008e-01 2.80 5.045234483e-01 5.045234480e-01 2.82 3.042973821e-01 3.042973818e-01 2.84 1.273531421e-01 1.273531419e-01 2.86 -2.744210746e-02 -2.744210768e-02 2.88 -1.612765183e-01 -1.612765185e-01 2.90 -2.753903550e-01 -2.753903550e-01 2.92 -3.710714130e-01 -3.710714131e-01 2.94 -4.496489228e-01 -4.496489228e-01 2.96 -5.124858212e-01 -5.124858212e-01 2.98 -5.609692882e-01 -5.609692882e-01 3.00 -5.964994850e-01 -5.964994850e-01 3.02 -6.204764793e-01 -6.204764793e-01 3.04 -6.342854195e-01 -6.342854195e-01 3.06 -6.392801166e-01 -6.392801166e-01 3.08 -6.367653314e-01 -6.367653314e-01 3.10 -6.279782303e-01 -6.279782303e-01 3.12 -6.140696882e-01 -6.140696882e-01 3.14 -5.960863655e-01 -5.960863655e-01 3.16 -5.749547615e-01 -5.749547615e-01 3.18 -5.514687195e-01 -5.514687195e-01 3.20 -5.262820782e-01 -5.262820782e-01 3.22 -4.999082358e-01 -4.999082358e-01 3.24 -4.727281993e-01 -4.727281993e-01 3.26 -4.450080618e-01 -4.450080618e-01 3.28 -4.169256396e-01 -4.169256396e-01 3.30 -3.886041538e-01 -3.886041538e-01 3.32 -3.601485546e-01 -3.601485546e-01 3.34 -3.316780207e-01 -3.316780207e-01 3.36 -3.033474924e-01 -3.033474924e-01 3.38 -2.753531558e-01 -2.753531558e-01 3.40 -2.479220601e-01 -2.479220601e-01 3.42 -2.212925985e-01 -2.212925985e-01 3.44 -1.956958621e-01 -1.956958621e-01 3.46 -1.713440459e-01 -1.713440459e-01 3.48 -1.484246495e-01 -1.484246495e-01 3.50 -1.270966723e-01 -1.270966723e-01 3.52 -1.074872468e-01 -1.074872468e-01 3.54 -8.968864257e-02 -8.968864257e-02 3.56 -7.375582564e-02 -7.375582564e-02 3.58 -5.970480454e-02 -5.970480454e-02 3.60 -4.751203278e-02 -4.751203278e-02 3.62 -3.711516821e-02 -3.711516821e-02 3.64 -2.841549652e-02 -2.841549652e-02 3.66 -2.128228260e-02 -2.128228260e-02 3.68 -1.555918381e-02 -1.555918381e-02 3.70 -1.107260129e-02 -1.107260129e-02 3.72 -7.641436442e-03 -7.641436442e-03 3.74 -5.087194746e-03 -5.087194746e-03 3.76 -3.242897059e-03 -3.242897059e-03 3.78 -1.959144504e-03 -1.959144504e-03 3.80 -1.106343678e-03 -1.106343678e-03 3.82 -5.736577154e-04 -5.736577154e-04 3.84 -2.669522503e-04 -2.669522503e-04 3.86 -1.081978093e-04 -1.081978093e-04 3.88 -3.665447772e-05 -3.665447772e-05 3.90 -9.783512214e-06 -9.783512214e-06 3.92 -1.883610737e-06 -1.883610737e-06 3.94 -2.278738906e-07 -2.278738906e-07 3.96 -1.378476107e-08 -1.378476107e-08 3.98 -2.774037225e-10 -2.774037225e-10 4.00 -8.302804657e-13 -8.302804657e-13 4.02 -5.850984575e-17 -5.850984575e-17 4.04 -4.601369588e-25 -4.601369588e-25 4.06 -6.938679453e-48 -6.938679453e-48 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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