# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-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 nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.616884550e+01 4.616884550e+01 nan nan 0.80 nan nan nan nan 4.284342160e+01 4.284342160e+01 nan nan 0.82 nan nan nan nan 3.971201480e+01 3.971201480e+01 nan nan 0.84 nan nan nan nan 3.676480578e+01 3.676480578e+01 nan nan 0.86 nan nan nan nan 3.399239137e+01 3.399239137e+01 nan nan 0.88 nan nan nan nan 3.138577424e+01 3.138577424e+01 nan nan 0.90 7.766858717e+01 7.766858717e+01 nan nan 2.893635169e+01 2.893635169e+01 nan nan 0.92 7.178033485e+01 7.178033485e+01 nan nan 2.663590364e+01 2.663590364e+01 nan nan 0.94 6.627155683e+01 6.627155683e+01 nan nan 2.447658074e+01 2.447658074e+01 nan nan 0.96 6.111969483e+01 6.111969483e+01 nan nan 2.245089201e+01 2.245089201e+01 nan nan 0.98 5.630346856e+01 5.630346856e+01 1.169329993e+02 1.169329993e+02 2.055169225e+01 2.055169225e+01 nan nan 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 4.759877542e+01 4.759877542e+01 1.007377347e+02 1.007377347e+02 1.710583421e+01 1.710583421e+01 1.005565266e+02 1.005565266e+02 1.04 4.367352545e+01 4.367352545e+01 9.338808406e+01 9.338808406e+01 1.554650368e+01 1.554650368e+01 9.341321791e+01 9.341321791e+01 1.06 4.001022287e+01 4.001022287e+01 8.649885044e+01 8.649885044e+01 1.408829343e+01 1.408829343e+01 8.670876338e+01 8.670876338e+01 1.08 3.659299765e+01 3.659299765e+01 8.004331901e+01 8.004331901e+01 1.272560361e+01 1.272560361e+01 8.041812471e+01 8.041812471e+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 1.026574187e+01 1.026574187e+01 6.898483870e+01 6.898483870e+01 1.14 2.767243324e+01 2.767243324e+01 6.303341882e+01 6.303341882e+01 9.158692609e+00 9.158692609e+00 6.379860904e+01 6.379860904e+01 1.16 2.509827375e+01 2.509827375e+01 5.807386348e+01 5.807386348e+01 8.127387447e+00 8.127387447e+00 5.893890255e+01 5.893890255e+01 1.18 2.270352119e+01 2.270352119e+01 5.343503565e+01 5.343503565e+01 7.167483871e+00 7.167483871e+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 5.012438544e+01 5.012438544e+01 1.22 1.840842545e+01 1.840842545e+01 4.504476445e+01 4.504476445e+01 5.445601984e+00 5.445601984e+00 4.613478349e+01 4.613478349e+01 1.24 1.648775491e+01 1.648775491e+01 4.125852124e+01 4.125852124e+01 4.676000443e+00 4.676000443e+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 3.301871297e+00 3.301871297e+00 3.564748873e+01 3.564748873e+01 1.30 1.152338891e+01 1.152338891e+01 3.134656107e+01 3.134656107e+01 2.690846372e+00 2.690846372e+00 3.259803090e+01 3.259803090e+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 8.797357484e+00 8.797357484e+00 2.580414126e+01 2.580414126e+01 1.605895014e+00 1.605895014e+00 2.709118525e+01 2.709118525e+01 1.36 7.587516182e+00 7.587516182e+00 2.331466520e+01 2.331466520e+01 1.126448558e+00 1.126448558e+00 2.461049291e+01 2.461049291e+01 1.38 6.471057942e+00 6.471057942e+00 2.099781599e+01 2.099781599e+01 6.855867267e-01 6.855867266e-01 2.229717060e+01 2.229717060e+01 1.40 5.441918271e+00 5.441918271e+00 1.884301048e+01 1.884301048e+01 2.809067568e-01 2.809067568e-01 2.014114274e+01 2.014114274e+01 1.42 4.494394651e+00 4.494394651e+00 1.684027361e+01 1.684027361e+01 -8.986341030e-02 -8.986341030e-02 1.813290401e+01 1.813290401e+01 1.44 3.623125994e+00 3.623125994e+00 1.498020500e+01 1.498020500e+01 -4.288714644e-01 -4.288714644e-01 1.626348850e+01 1.626348850e+01 1.46 2.823073210e+00 2.823073210e+00 1.325394723e+01 1.325394723e+01 -7.381468102e-01 -7.381468102e-01 1.452444039e+01 1.452444039e+01 1.48 2.089500851e+00 2.089500851e+00 1.165315586e+01 1.165315586e+01 -1.019606385e+00 -1.019606385e+00 1.290778617e+01 1.290778617e+01 1.50 1.417959773e+00 1.417959773e+00 1.016997101e+01 1.016997101e+01 -1.275060229e+00 -1.275060229e+00 1.140600836e+01 1.140600836e+01 1.52 8.042707368e-01 8.042707368e-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 8.719143581e+00 8.719143581e+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 3.355014989e+00 3.355014989e+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 1.024305652e+00 1.024305652e+00 -2.656104724e+00 -2.656104724e+00 2.014811649e+00 2.014811649e+00 1.70 -2.690087539e+00 -2.690087539e+00 3.739940636e-01 3.739940636e-01 -2.731061621e+00 -2.731061621e+00 1.332397174e+00 1.332397174e+00 1.72 -2.905775785e+00 -2.905775785e+00 -2.199422595e-01 -2.199422595e-01 -2.794236245e+00 -2.794236245e+00 7.059853596e-01 7.059853596e-01 1.74 -3.095640203e+00 -3.095640203e+00 -7.612835754e-01 -7.612835754e-01 -2.846510635e+00 -2.846510635e+00 1.319165239e-01 1.319165239e-01 1.76 -3.261613782e+00 -3.261613782e+00 -1.253581805e+00 -1.253581805e+00 -2.888713262e+00 -2.888713262e+00 -3.932517971e-01 -3.932517971e-01 1.78 -3.405505668e+00 -3.405505668e+00 -1.700173570e+00 -1.700173570e+00 -2.921621919e+00 -2.921621919e+00 -8.727570811e-01 -8.727570811e-01 1.80 -3.529008504e+00 -3.529008504e+00 -2.104192511e+00 -2.104192511e+00 -2.945966473e+00 -2.945966473e+00 -1.309643380e+00 -1.309643380e+00 1.82 -3.633705345e+00 -3.633705345e+00 -2.468580931e+00 -2.468580931e+00 -2.962431474e+00 -2.962431474e+00 -1.706772260e+00 -1.706772260e+00 1.84 -3.721076192e+00 -3.721076192e+00 -2.796100795e+00 -2.796100795e+00 -2.971658645e+00 -2.971658645e+00 -2.066833139e+00 -2.066833139e+00 1.86 -3.792504145e+00 -3.792504145e+00 -3.089344119e+00 -3.089344119e+00 -2.974249241e+00 -2.974249241e+00 -2.392353061e+00 -2.392353061e+00 1.88 -3.849281219e+00 -3.849281219e+00 -3.350742788e+00 -3.350742788e+00 -2.970766294e+00 -2.970766294e+00 -2.685705944e+00 -2.685705944e+00 1.90 -3.892613815e+00 -3.892613815e+00 -3.582577824e+00 -3.582577824e+00 -2.961736750e+00 -2.961736750e+00 -2.949121307e+00 -2.949121307e+00 1.92 -3.923627888e+00 -3.923627888e+00 -3.786988142e+00 -3.786988142e+00 -2.947653485e+00 -2.947653485e+00 -3.184692527e+00 -3.184692527e+00 1.94 -3.943373820e+00 -3.943373820e+00 -3.965978819e+00 -3.965978819e+00 -2.928977235e+00 -2.928977235e+00 -3.394384648e+00 -3.394384648e+00 1.96 -3.952831009e+00 -3.952831009e+00 -4.121428895e+00 -4.121428895e+00 -2.906138414e+00 -2.906138414e+00 -3.580041740e+00 -3.580041740e+00 1.98 -3.952912194e+00 -3.952912194e+00 -4.255098746e+00 -4.255098746e+00 -2.879538849e+00 -2.879538849e+00 -3.743393873e+00 -3.743393873e+00 2.00 -3.944467541e+00 -3.944467541e+00 -4.368637042e+00 -4.368637042e+00 -2.849553417e+00 -2.849553417e+00 -3.886063694e+00 -3.886063694e+00 2.02 -3.928288479e+00 -3.928288479e+00 -4.463587305e+00 -4.463587305e+00 -2.816531601e+00 -2.816531601e+00 -4.009572638e+00 -4.009572638e+00 2.04 -3.905111327e+00 -3.905111327e+00 -4.541394114e+00 -4.541394114e+00 -2.780798966e+00 -2.780798966e+00 -4.115346804e+00 -4.115346804e+00 2.06 -3.875620706e+00 -3.875620706e+00 -4.603408950e+00 -4.603408950e+00 -2.742658556e+00 -2.742658556e+00 -4.204722493e+00 -4.204722493e+00 2.08 -3.840452746e+00 -3.840452746e+00 -4.650895710e+00 -4.650895710e+00 -2.702392214e+00 -2.702392214e+00 -4.278951444e+00 -4.278951444e+00 2.10 -3.800198123e+00 -3.800198123e+00 -4.685035916e+00 -4.685035916e+00 -2.660261841e+00 -2.660261841e+00 -4.339205778e+00 -4.339205778e+00 2.12 -3.755404902e+00 -3.755404902e+00 -4.706933624e+00 -4.706933624e+00 -2.616510576e+00 -2.616510576e+00 -4.386582662e+00 -4.386582662e+00 2.14 -3.706581221e+00 -3.706581221e+00 -4.717620057e+00 -4.717620057e+00 -2.571363751e+00 -2.571363751e+00 -4.422108711e+00 -4.422108711e+00 2.16 -3.654197821e+00 -3.654197821e+00 -4.718057973e+00 -4.718057973e+00 -2.525028615e+00 -2.525028615e+00 -4.446744149e+00 -4.446744149e+00 2.18 -3.598690419e+00 -3.598690419e+00 -4.709145781e+00 -4.709145781e+00 -2.477702159e+00 -2.477702159e+00 -4.461386730e+00 -4.461386730e+00 2.20 -3.540461949e+00 -3.540461949e+00 -4.691721430e+00 -4.691721430e+00 -2.429561728e+00 -2.429561728e+00 -4.466875439e+00 -4.466875439e+00 2.22 -3.479884666e+00 -3.479884666e+00 -4.666566069e+00 -4.666566069e+00 -2.380771938e+00 -2.380771938e+00 -4.463993985e+00 -4.463993985e+00 2.24 -3.417302125e+00 -3.417302125e+00 -4.634407497e+00 -4.634407497e+00 -2.331484932e+00 -2.331484932e+00 -4.453474096e+00 -4.453474096e+00 2.26 -3.353031045e+00 -3.353031045e+00 -4.595923419e+00 -4.595923419e+00 -2.281840781e+00 -2.281840781e+00 -4.435998628e+00 -4.435998628e+00 2.28 -3.287363060e+00 -3.287363060e+00 -4.551744512e+00 -4.551744512e+00 -2.231968237e+00 -2.231968237e+00 -4.412204494e+00 -4.412204494e+00 2.30 -3.220566365e+00 -3.220566365e+00 -4.502457314e+00 -4.502457314e+00 -2.181985457e+00 -2.181985457e+00 -4.382685429e+00 -4.382685429e+00 2.32 -3.152887265e+00 -3.152887265e+00 -4.448606946e+00 -4.448606946e+00 -2.132000669e+00 -2.132000669e+00 -4.347994598e+00 -4.347994598e+00 2.34 -3.084551629e+00 -3.084551629e+00 -4.390699676e+00 -4.390699676e+00 -2.082112812e+00 -2.082112812e+00 -4.308647050e+00 -4.308647050e+00 2.36 -3.015766256e+00 -3.015766256e+00 -4.329205340e+00 -4.329205340e+00 -2.032412140e+00 -2.032412140e+00 -4.265122037e+00 -4.265122037e+00 2.38 -2.946720159e+00 -2.946720159e+00 -4.264559608e+00 -4.264559608e+00 -1.982980783e+00 -1.982980783e+00 -4.217865193e+00 -4.217865193e+00 2.40 -2.877585772e+00 -2.877585772e+00 -4.197166134e+00 -4.197166134e+00 -1.933893284e+00 -1.933893284e+00 -4.167290596e+00 -4.167290596e+00 2.42 -2.808520082e+00 -2.808520082e+00 -4.127398571e+00 -4.127398571e+00 -1.885217101e+00 -1.885217101e+00 -4.113782703e+00 -4.113782703e+00 2.44 -2.739665689e+00 -2.739665689e+00 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-3.949997857e-01 -3.949997857e-01 -1.330391857e-01 -1.330391857e-01 -5.987410904e-01 -5.987410904e-01 4.00 -1.611986413e-01 -1.611986413e-01 -3.810682142e-01 -3.810682142e-01 -1.280516638e-01 -1.280516638e-01 -5.806522350e-01 -5.806522350e-01 4.02 -1.550657517e-01 -1.550657517e-01 -3.676022513e-01 -3.676022513e-01 -1.232436559e-01 -1.232436559e-01 -5.630569251e-01 -5.630569251e-01 4.04 -1.491559067e-01 -1.491559067e-01 -3.545877460e-01 -3.545877460e-01 -1.186091245e-01 -1.186091245e-01 -5.459451721e-01 -5.459451721e-01 4.06 -1.434615610e-01 -1.434615610e-01 -3.420108954e-01 -3.420108954e-01 -1.141422102e-01 -1.141422102e-01 -5.293068645e-01 -5.293068645e-01 4.08 -1.379753920e-01 -1.379753920e-01 -3.298582416e-01 -3.298582416e-01 -1.098372283e-01 -1.098372283e-01 -5.131318022e-01 -5.131318022e-01 4.10 -1.326902952e-01 -1.326902952e-01 -3.181166681e-01 -3.181166681e-01 -1.056886647e-01 -1.056886647e-01 -4.974097284e-01 -4.974097284e-01 4.12 -1.275993795e-01 -1.275993795e-01 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