# 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 = HgTe2Zn # 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 2024-11-27 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 1.919710174e+04 1.919710173e+04 0.96 1.685821462e+04 1.685821461e+04 0.98 1.483885508e+04 1.483885508e+04 1.00 1.309398401e+04 1.309398400e+04 1.02 1.158599824e+04 1.158599823e+04 1.04 1.028379698e+04 1.028379697e+04 1.06 9.158122863e+03 9.158122858e+03 1.08 8.179919684e+03 8.179919679e+03 1.10 7.323373993e+03 7.323373989e+03 1.12 6.569028988e+03 6.569028984e+03 1.14 5.903229448e+03 5.903229444e+03 1.16 5.315835838e+03 5.315835835e+03 1.18 4.797510159e+03 4.797510156e+03 1.20 4.338608951e+03 4.338608949e+03 1.22 3.929564249e+03 3.929564246e+03 1.24 3.561655767e+03 3.561655764e+03 1.26 3.228085735e+03 3.228085733e+03 1.28 2.924514253e+03 2.924514251e+03 1.30 2.648448524e+03 2.648448522e+03 1.32 2.398306748e+03 2.398306746e+03 1.34 2.172747697e+03 2.172747695e+03 1.36 1.970432993e+03 1.970432991e+03 1.38 1.789851432e+03 1.789851430e+03 1.40 1.629165002e+03 1.629165001e+03 1.42 1.486203164e+03 1.486203163e+03 1.44 1.358582940e+03 1.358582938e+03 1.46 1.243911131e+03 1.243911129e+03 1.48 1.140014213e+03 1.140014210e+03 1.50 1.045116471e+03 1.045116470e+03 1.52 9.579019099e+02 9.579019083e+02 1.54 8.774788829e+02 8.774788813e+02 1.56 8.032891649e+02 8.032891624e+02 1.58 7.349349037e+02 7.349349032e+02 1.60 6.720396770e+02 6.720396765e+02 1.62 6.142148855e+02 6.142148850e+02 1.64 5.610788030e+02 5.610788026e+02 1.66 5.122871900e+02 5.122871896e+02 1.68 4.675596116e+02 4.675596113e+02 1.70 4.266872860e+02 4.266872857e+02 1.72 3.895124265e+02 3.895124262e+02 1.74 3.558888672e+02 3.558888670e+02 1.76 3.256521135e+02 3.256521132e+02 1.78 2.986100672e+02 2.986100669e+02 1.80 2.745426870e+02 2.745426868e+02 1.82 2.532038036e+02 2.532038035e+02 1.84 2.343247767e+02 2.343247766e+02 1.86 2.176202542e+02 2.176202541e+02 1.88 2.027960353e+02 2.027960352e+02 1.90 1.895591086e+02 1.895591085e+02 1.92 1.776307779e+02 1.776307778e+02 1.94 1.667631978e+02 1.667631977e+02 1.96 1.567543734e+02 1.567543732e+02 1.98 1.474525369e+02 1.474525368e+02 2.00 1.387490798e+02 1.387490797e+02 2.02 1.305698088e+02 1.305698087e+02 2.04 1.228655500e+02 1.228655499e+02 2.06 1.155992353e+02 1.155992352e+02 2.08 1.087373145e+02 1.087373144e+02 2.10 1.022481640e+02 1.022481640e+02 2.12 9.610262552e+01 9.610262545e+01 2.14 9.027474580e+01 9.027474573e+01 2.16 8.474263393e+01 8.474263391e+01 2.18 7.948897613e+01 7.948897609e+01 2.20 7.450062634e+01 7.450062632e+01 2.22 6.976726930e+01 6.976726927e+01 2.24 6.527988964e+01 6.527988959e+01 2.26 6.102990592e+01 6.102990590e+01 2.28 5.700906155e+01 5.700906152e+01 2.30 5.320954849e+01 5.320954845e+01 2.32 4.962402790e+01 4.962402787e+01 2.34 4.624547705e+01 4.624547701e+01 2.36 4.306688203e+01 4.306688198e+01 2.38 4.008088525e+01 4.008088522e+01 2.40 3.727953212e+01 3.727953208e+01 2.42 3.465417185e+01 3.465417181e+01 2.44 3.219546129e+01 3.219546125e+01 2.46 2.989341129e+01 2.989341126e+01 2.48 2.773747101e+01 2.773747098e+01 2.50 2.571666248e+01 2.571666245e+01 2.52 2.381977393e+01 2.381977391e+01 2.54 2.203561910e+01 2.203561908e+01 2.56 2.035336211e+01 2.035336209e+01 2.58 1.876289479e+01 1.876289477e+01 2.60 1.725523420e+01 1.725523419e+01 2.62 1.582288343e+01 1.582288342e+01 2.64 1.446007653e+01 1.446007652e+01 2.66 1.316282146e+01 1.316282145e+01 2.68 1.192868566e+01 1.192868565e+01 2.70 1.075635013e+01 1.075635012e+01 2.72 9.645070507e+00 9.645070497e+00 2.74 8.594246224e+00 8.594246218e+00 2.76 7.603217921e+00 7.603217916e+00 2.78 6.671234052e+00 6.671234047e+00 2.80 5.797457760e+00 5.797457755e+00 2.82 4.980964468e+00 4.980964464e+00 2.84 4.220735852e+00 4.220735848e+00 2.86 3.515654416e+00 3.515654412e+00 2.88 2.864499203e+00 2.864499194e+00 2.90 2.265942725e+00 2.265942717e+00 2.92 1.718549685e+00 1.718549677e+00 2.94 1.220777365e+00 1.220777358e+00 2.96 7.709781712e-01 7.709781669e-01 2.98 3.674045132e-01 3.674045103e-01 3.00 8.216241544e-03 8.216237300e-03 3.02 -3.085092787e-01 -3.085092791e-01 3.04 -5.847644083e-01 -5.847644087e-01 3.06 -8.225961568e-01 -8.225961571e-01 3.08 -1.024089105e+00 -1.024089105e+00 3.10 -1.191347351e+00 -1.191347351e+00 3.12 -1.326476761e+00 -1.326476762e+00 3.14 -1.431569350e+00 -1.431569351e+00 3.16 -1.508692007e+00 -1.508692007e+00 3.18 -1.559881879e+00 -1.559881879e+00 3.20 -1.587150255e+00 -1.587150255e+00 3.22 -1.592495333e+00 -1.592495333e+00 3.24 -1.577921729e+00 -1.577921729e+00 3.26 -1.545461336e+00 -1.545461336e+00 3.28 -1.497187665e+00 -1.497187665e+00 3.30 -1.435216617e+00 -1.435216617e+00 3.32 -1.361692250e+00 -1.361692250e+00 3.34 -1.278763459e+00 -1.278763459e+00 3.36 -1.188559347e+00 -1.188559347e+00 3.38 -1.093165843e+00 -1.093165843e+00 3.40 -9.946021401e-01 -9.946021401e-01 3.42 -8.947961236e-01 -8.947961236e-01 3.44 -7.955590639e-01 -7.955590639e-01 3.46 -6.985601136e-01 -6.985601136e-01 3.48 -6.053012793e-01 -6.053012793e-01 3.50 -5.170936471e-01 -5.170936471e-01 3.52 -4.350357507e-01 -4.350357507e-01 3.54 -3.599950861e-01 -3.599950861e-01 3.56 -2.925938962e-01 -2.925938962e-01 3.58 -2.332004752e-01 -2.332004752e-01 3.60 -1.819273767e-01 -1.819273767e-01 3.62 -1.386380301e-01 -1.386380301e-01 3.64 -1.029633140e-01 -1.029633140e-01 3.66 -7.432946695e-02 -7.432946695e-02 3.68 -5.199811828e-02 -5.199811828e-02 3.70 -3.511787914e-02 -3.511787914e-02 3.72 -2.278458897e-02 -2.278458897e-02 3.74 -1.410405948e-02 -1.410405948e-02 3.76 -8.247962362e-03 -8.247962362e-03 3.78 -4.492631845e-03 -4.492631845e-03 3.80 -2.234861671e-03 -2.234861671e-03 3.82 -9.885769870e-04 -9.885769870e-04 3.84 -3.749652038e-04 -3.749652038e-04 3.86 -1.157836035e-04 -1.157836035e-04 3.88 -2.691420293e-05 -2.691420293e-05 3.90 -4.162569225e-06 -4.162569225e-06 3.92 -3.490369055e-07 -3.490369055e-07 3.94 -1.102376810e-08 -1.102376810e-08 3.96 -6.389815485e-11 -6.389815485e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 4.04 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 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