# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H # implementation = 2011--Shim-J-H--V-H--LAMMPS--ipr1 # composition = HV # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan 7.080022436e+01 7.080022436e+01 nan nan 0.68 nan nan nan nan 6.608014431e+01 6.608014431e+01 nan nan 0.70 nan nan nan nan 6.162217528e+01 6.162217528e+01 nan nan 0.72 nan nan nan nan 5.741385278e+01 5.741385278e+01 nan nan 0.74 nan nan nan nan 5.344316072e+01 5.344316072e+01 nan nan 0.76 nan nan nan nan 4.969853196e+01 4.969853196e+01 nan nan 0.78 1.224109530e+02 1.224109530e+02 nan nan 4.616884549e+01 4.616884549e+01 nan nan 0.80 1.136906694e+02 1.136906694e+02 nan nan 4.284342157e+01 4.284342157e+01 nan nan 0.82 1.055165081e+02 1.055165081e+02 nan nan 3.971201481e+01 3.971201481e+01 nan nan 0.84 9.785652998e+01 9.785652998e+01 1.928516670e+02 1.928516670e+02 3.676480576e+01 3.676480576e+01 nan nan 0.86 9.068058707e+01 9.068058707e+01 1.798696968e+02 1.798696968e+02 3.399239135e+01 3.399239135e+01 1.770124910e+02 1.770124910e+02 0.88 8.396022420e+01 8.396022420e+01 1.676696010e+02 1.676696010e+02 3.138577424e+01 3.138577424e+01 1.652695081e+02 1.652695081e+02 0.90 7.766858715e+01 7.766858715e+01 1.562072568e+02 1.562072568e+02 2.893635168e+01 2.893635168e+01 1.542236547e+02 1.542236547e+02 0.92 7.178033483e+01 7.178033483e+01 1.454408974e+02 1.454408974e+02 2.663590362e+01 2.663590362e+01 1.438362240e+02 1.438362240e+02 0.94 6.627155683e+01 6.627155683e+01 1.353309963e+02 1.353309963e+02 2.447658075e+01 2.447658075e+01 1.340705235e+02 1.340705235e+02 0.96 6.111969481e+01 6.111969481e+01 1.258401556e+02 1.258401556e+02 2.245089199e+01 2.245089199e+01 1.248917817e+02 1.248917817e+02 0.98 5.630346856e+01 5.630346856e+01 1.169329993e+02 1.169329993e+02 2.055169225e+01 2.055169225e+01 1.162670574e+02 1.162670574e+02 1.00 5.180280571e+01 5.180280571e+01 1.085760707e+02 1.085760707e+02 1.877216983e+01 1.877216983e+01 1.081651523e+02 1.081651523e+02 1.02 4.759877541e+01 4.759877541e+01 1.007377347e+02 1.007377347e+02 1.710583420e+01 1.710583420e+01 1.005565266e+02 1.005565266e+02 1.04 4.367352545e+01 4.367352545e+01 9.338808407e+01 9.338808407e+01 1.554650368e+01 1.554650368e+01 9.341321791e+01 9.341321791e+01 1.06 4.001022286e+01 4.001022286e+01 8.649885043e+01 8.649885043e+01 1.408829342e+01 1.408829342e+01 8.670876337e+01 8.670876337e+01 1.08 3.659299764e+01 3.659299764e+01 8.004331900e+01 8.004331900e+01 1.272560361e+01 1.272560361e+01 8.041812470e+01 8.041812470e+01 1.10 3.340688954e+01 3.340688954e+01 7.399624753e+01 7.399624753e+01 1.145310783e+01 1.145310783e+01 7.451761669e+01 7.451761669e+01 1.12 3.043779775e+01 3.043779775e+01 6.833378915e+01 6.833378915e+01 1.026574186e+01 1.026574186e+01 6.898483869e+01 6.898483869e+01 1.14 2.767243324e+01 2.767243324e+01 6.303341881e+01 6.303341881e+01 9.158692606e+00 9.158692606e+00 6.379860903e+01 6.379860903e+01 1.16 2.509827376e+01 2.509827376e+01 5.807386348e+01 5.807386348e+01 8.127387448e+00 8.127387448e+00 5.893890255e+01 5.893890255e+01 1.18 2.270352118e+01 2.270352118e+01 5.343503564e+01 5.343503564e+01 7.167483867e+00 7.167483867e+00 5.438679085e+01 5.438679085e+01 1.20 2.047706126e+01 2.047706126e+01 4.909797019e+01 4.909797019e+01 6.274859414e+00 6.274859414e+00 5.012438543e+01 5.012438543e+01 1.22 1.840842545e+01 1.840842545e+01 4.504476445e+01 4.504476445e+01 5.445601983e+00 5.445601983e+00 4.613478349e+01 4.613478349e+01 1.24 1.648775491e+01 1.648775491e+01 4.125852123e+01 4.125852123e+01 4.676000440e+00 4.676000440e+00 4.240201626e+01 4.240201626e+01 1.26 1.470576640e+01 1.470576640e+01 3.772329477e+01 3.772329477e+01 3.962535560e+00 3.962535560e+00 3.891099988e+01 3.891099988e+01 1.28 1.305372006e+01 1.305372006e+01 3.442403944e+01 3.442403944e+01 3.301871295e+00 3.301871295e+00 3.564748872e+01 3.564748872e+01 1.30 1.152338891e+01 1.152338891e+01 3.134656107e+01 3.134656107e+01 2.690846371e+00 2.690846371e+00 3.259803089e+01 3.259803089e+01 1.32 1.010703007e+01 1.010703007e+01 2.847747078e+01 2.847747078e+01 2.126466181e+00 2.126466181e+00 2.974992604e+01 2.974992604e+01 1.34 8.797357483e+00 8.797357483e+00 2.580414126e+01 2.580414126e+01 1.605895014e+00 1.605895014e+00 2.709118524e+01 2.709118524e+01 1.36 7.587516181e+00 7.587516181e+00 2.331466519e+01 2.331466519e+01 1.126448557e+00 1.126448557e+00 2.461049291e+01 2.461049291e+01 1.38 6.471057943e+00 6.471057943e+00 2.099781599e+01 2.099781599e+01 6.855867268e-01 6.855867268e-01 2.229717060e+01 2.229717060e+01 1.40 5.441918270e+00 5.441918270e+00 1.884301048e+01 1.884301048e+01 2.809067562e-01 2.809067562e-01 2.014114274e+01 2.014114274e+01 1.42 4.494394651e+00 4.494394651e+00 1.684027361e+01 1.684027361e+01 -8.986341029e-02 -8.986341029e-02 1.813290401e+01 1.813290401e+01 1.44 3.623125994e+00 3.623125994e+00 1.498020500e+01 1.498020500e+01 -4.288714645e-01 -4.288714645e-01 1.626348850e+01 1.626348850e+01 1.46 2.823073209e+00 2.823073209e+00 1.325394723e+01 1.325394723e+01 -7.381468105e-01 -7.381468105e-01 1.452444039e+01 1.452444039e+01 1.48 2.089500852e+00 2.089500852e+00 1.165315586e+01 1.165315586e+01 -1.019606385e+00 -1.019606385e+00 1.290778617e+01 1.290778617e+01 1.50 1.417959772e+00 1.417959772e+00 1.016997101e+01 1.016997101e+01 -1.275060230e+00 -1.275060230e+00 1.140600836e+01 1.140600836e+01 1.52 8.042707367e-01 8.042707367e-01 8.796990453e+00 8.796990453e+00 -1.506216820e+00 -1.506216820e+00 1.001202050e+01 1.001202050e+01 1.54 2.445089384e-01 2.445089384e-01 7.527244177e+00 7.527244177e+00 -1.714688164e+00 -1.714688164e+00 8.719143580e+00 8.719143580e+00 1.56 -2.650106234e-01 -2.650106234e-01 6.354170270e+00 6.354170270e+00 -1.901994676e+00 -1.901994676e+00 7.521083582e+00 7.521083582e+00 1.58 -7.277469596e-01 -7.277469596e-01 5.271592128e+00 5.271592128e+00 -2.069569829e+00 -2.069569829e+00 6.411910312e+00 6.411910312e+00 1.60 -1.146946139e+00 -1.146946139e+00 4.273696884e+00 4.273696884e+00 -2.218764607e+00 -2.218764607e+00 5.386037301e+00 5.386037301e+00 1.62 -1.525653611e+00 -1.525653611e+00 3.355014990e+00 3.355014990e+00 -2.350851744e+00 -2.350851744e+00 4.438202783e+00 4.438202783e+00 1.64 -1.866725844e+00 -1.866725844e+00 2.510400918e+00 2.510400918e+00 -2.467029779e+00 -2.467029779e+00 3.563451690e+00 3.563451690e+00 1.66 -2.172841310e+00 -2.172841310e+00 1.735014898e+00 1.735014898e+00 -2.568426919e+00 -2.568426919e+00 2.757118609e+00 2.757118609e+00 1.68 -2.446510865e+00 -2.446510865e+00 1.024305653e+00 1.024305653e+00 -2.656104724e+00 -2.656104724e+00 2.014811649e+00 2.014811649e+00 1.70 -2.690087539e+00 -2.690087539e+00 3.739940635e-01 3.739940635e-01 -2.731061536e+00 -2.731061536e+00 1.332397174e+00 1.332397174e+00 1.72 -2.905775785e+00 -2.905775785e+00 -2.199422593e-01 -2.199422593e-01 -2.794232072e+00 -2.794232072e+00 7.059853597e-01 7.059853597e-01 1.74 -3.095640203e+00 -3.095640203e+00 -7.612835752e-01 -7.612835752e-01 -2.846502139e+00 -2.846502139e+00 1.319165241e-01 1.319165241e-01 1.76 -3.261613782e+00 -3.261613782e+00 -1.253581805e+00 -1.253581805e+00 -2.888705160e+00 -2.888705160e+00 -3.932517971e-01 -3.932517971e-01 1.78 -3.405505668e+00 -3.405505668e+00 -1.700173570e+00 -1.700173570e+00 -2.921614202e+00 -2.921614202e+00 -8.727570809e-01 -8.727570809e-01 1.80 -3.529008504e+00 -3.529008504e+00 -2.104192511e+00 -2.104192511e+00 -2.945959131e+00 -2.945959131e+00 -1.309643380e+00 -1.309643380e+00 1.82 -3.633705345e+00 -3.633705345e+00 -2.468580931e+00 -2.468580931e+00 -2.962424497e+00 -2.962424497e+00 -1.706772260e+00 -1.706772260e+00 1.84 -3.721076192e+00 -3.721076192e+00 -2.796100795e+00 -2.796100795e+00 -2.971652021e+00 -2.971652021e+00 -2.066833138e+00 -2.066833138e+00 1.86 -3.792504145e+00 -3.792504145e+00 -3.089344119e+00 -3.089344119e+00 -2.974242958e+00 -2.974242958e+00 -2.392353061e+00 -2.392353061e+00 1.88 -3.849281219e+00 -3.849281219e+00 -3.350742788e+00 -3.350742788e+00 -2.970760342e+00 -2.970760342e+00 -2.685705944e+00 -2.685705944e+00 1.90 -3.892613814e+00 -3.892613814e+00 -3.582577824e+00 -3.582577824e+00 -2.961731114e+00 -2.961731114e+00 -2.949121306e+00 -2.949121306e+00 1.92 -3.923627888e+00 -3.923627888e+00 -3.786988142e+00 -3.786988142e+00 -2.947648154e+00 -2.947648154e+00 -3.184692528e+00 -3.184692528e+00 1.94 -3.943373820e+00 -3.943373820e+00 -3.965978819e+00 -3.965978819e+00 -2.928972196e+00 -2.928972196e+00 -3.394384648e+00 -3.394384648e+00 1.96 -3.952831009e+00 -3.952831009e+00 -4.121428895e+00 -4.121428895e+00 -2.906133656e+00 -2.906133656e+00 -3.580041740e+00 -3.580041740e+00 1.98 -3.952912194e+00 -3.952912194e+00 -4.255098746e+00 -4.255098746e+00 -2.879534359e+00 -2.879534359e+00 -3.743393873e+00 -3.743393873e+00 2.00 -3.944467541e+00 -3.944467541e+00 -4.368637042e+00 -4.368637042e+00 -2.849549183e+00 -2.849549183e+00 -3.886063694e+00 -3.886063694e+00 2.02 -3.928288479e+00 -3.928288479e+00 -4.463587305e+00 -4.463587305e+00 -2.816527610e+00 -2.816527610e+00 -4.009572638e+00 -4.009572638e+00 2.04 -3.905111327e+00 -3.905111327e+00 -4.541394115e+00 -4.541394115e+00 -2.780795397e+00 -2.780795397e+00 -4.115346804e+00 -4.115346804e+00 2.06 -3.875620705e+00 -3.875620705e+00 -4.603408950e+00 -4.603408950e+00 -2.743098879e+00 -2.743098879e+00 -4.204722493e+00 -4.204722493e+00 2.08 -3.840452746e+00 -3.840452746e+00 -4.650895710e+00 -4.650895710e+00 -2.706327037e+00 -2.706327037e+00 -4.278951444e+00 -4.278951444e+00 2.10 -3.800198123e+00 -3.800198123e+00 -4.685035915e+00 -4.685035915e+00 -2.665465633e+00 -2.665465633e+00 -4.339205778e+00 -4.339205778e+00 2.12 -3.755404902e+00 -3.755404902e+00 -4.706933624e+00 -4.706933624e+00 -2.621473906e+00 -2.621473906e+00 -4.386582662e+00 -4.386582662e+00 2.14 -3.706581221e+00 -3.706581221e+00 -4.717620057e+00 -4.717620057e+00 -2.576096760e+00 -2.576096760e+00 -4.422108711e+00 -4.422108711e+00 2.16 -3.654197821e+00 -3.654197821e+00 -4.718057973e+00 -4.718057973e+00 -2.529542740e+00 -2.529542740e+00 -4.446744149e+00 -4.446744149e+00 2.18 -3.598690419e+00 -3.598690419e+00 -4.709145781e+00 -4.709145781e+00 -2.482004841e+00 -2.482004841e+00 -4.461386730e+00 -4.461386730e+00 2.20 -3.540461949e+00 -3.540461949e+00 -4.691721430e+00 -4.691721430e+00 -2.433661456e+00 -2.433661456e+00 -4.466875439e+00 -4.466875439e+00 2.22 -3.479884666e+00 -3.479884666e+00 -4.666566069e+00 -4.666566069e+00 -2.384677272e+00 -2.384677272e+00 -4.463993985e+00 -4.463993985e+00 2.24 -3.417302125e+00 -3.417302125e+00 -4.634407497e+00 -4.634407497e+00 -2.335204115e+00 -2.335204115e+00 -4.453474096e+00 -4.453474096e+00 2.26 -3.353031507e+00 -3.353031507e+00 -4.595923419e+00 -4.595923419e+00 -2.285381753e+00 -2.285381753e+00 -4.435998628e+00 -4.435998628e+00 2.28 -3.287420351e+00 -3.287420351e+00 -4.551744512e+00 -4.551744512e+00 -2.235338648e+00 -2.235338648e+00 -4.412204494e+00 -4.412204494e+00 2.30 -3.220926900e+00 -3.220926900e+00 -4.502457314e+00 -4.502457314e+00 -2.185192674e+00 -2.185192674e+00 -4.382685429e+00 -4.382685429e+00 2.32 -3.153352551e+00 -3.153352551e+00 -4.448606946e+00 -4.448606946e+00 -2.135051789e+00 -2.135051789e+00 -4.347994597e+00 -4.347994597e+00 2.34 -3.084996599e+00 -3.084996599e+00 -4.390699676e+00 -4.390699676e+00 -2.085014669e+00 -2.085014669e+00 -4.308647049e+00 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