# 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 = HNi # 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 2.440748886e+01 2.440748886e+01 nan nan 0.80 nan nan nan nan 2.217472946e+01 2.217472946e+01 nan nan 0.82 nan nan nan nan 2.011007778e+01 2.011007778e+01 nan nan 0.84 nan nan nan nan 1.820097815e+01 1.820097815e+01 nan nan 0.86 nan nan nan nan 1.643587533e+01 1.643587533e+01 nan nan 0.88 nan nan nan nan 1.480412916e+01 1.480412916e+01 nan nan 0.90 4.797616000e+01 4.797616000e+01 nan nan 1.329593641e+01 1.329593641e+01 nan nan 0.92 4.388751598e+01 4.388751598e+01 nan nan 1.190225899e+01 1.190225899e+01 nan nan 0.94 4.009132438e+01 4.009132438e+01 nan nan 1.061475953e+01 1.061475953e+01 nan nan 0.96 3.656813874e+01 3.656813874e+01 nan nan 9.425741914e+00 9.425741914e+00 nan nan 0.98 3.329975356e+01 3.329975356e+01 6.331777190e+01 6.331777190e+01 8.328097261e+00 8.328097261e+00 nan nan 1.00 3.026912783e+01 3.026912783e+01 5.890040766e+01 5.890040766e+01 7.315255115e+00 7.315255115e+00 6.925169864e+01 6.925169864e+01 1.02 2.746031227e+01 2.746031227e+01 5.472629417e+01 5.472629417e+01 6.381138464e+00 6.381138464e+00 6.490810083e+01 6.490810083e+01 1.04 2.485838151e+01 2.485838151e+01 5.078525256e+01 5.078525256e+01 5.520123052e+00 5.520123052e+00 6.077327932e+01 6.077327932e+01 1.06 2.244937048e+01 2.244937048e+01 4.706728097e+01 4.706728097e+01 4.727000436e+00 4.727000436e+00 5.684045802e+01 5.684045802e+01 1.08 2.022021415e+01 2.022021415e+01 4.356257771e+01 4.356257771e+01 3.996943951e+00 3.996943951e+00 5.310282856e+01 5.310282856e+01 1.10 1.815869147e+01 1.815869147e+01 4.026156146e+01 4.026156146e+01 3.325478066e+00 3.325478066e+00 4.955358395e+01 4.955358395e+01 1.12 1.625337257e+01 1.625337257e+01 3.715488784e+01 3.715488784e+01 2.708450331e+00 2.708450331e+00 4.618594736e+01 4.618594736e+01 1.14 1.449356893e+01 1.449356893e+01 3.423346244e+01 3.423346244e+01 2.142005642e+00 2.142005642e+00 4.299319613e+01 4.299319613e+01 1.16 1.286928706e+01 1.286928706e+01 3.148845185e+01 3.148845185e+01 1.622563061e+00 1.622563061e+00 3.996868292e+01 3.996868292e+01 1.18 1.137118463e+01 1.137118463e+01 2.891129171e+01 2.891129171e+01 1.146794451e+00 1.146794451e+00 3.710585290e+01 3.710585290e+01 1.20 9.990529443e+00 9.990529443e+00 2.649369256e+01 2.649369256e+01 7.116049845e-01 7.116049845e-01 3.439825826e+01 3.439825826e+01 1.22 8.719160988e+00 8.719160988e+00 2.422764422e+01 2.422764422e+01 3.141154938e-01 3.141154938e-01 3.183957049e+01 3.183957049e+01 1.24 7.549454228e+00 7.549454228e+00 2.210541780e+01 2.210541780e+01 -4.835385285e-02 -4.835385285e-02 2.942359010e+01 2.942359010e+01 1.26 6.474285681e+00 6.474285681e+00 2.011956664e+01 2.011956664e+01 -3.782983800e-01 -3.782983800e-01 2.714425476e+01 2.714425476e+01 1.28 5.487001679e+00 5.487001679e+00 1.826292572e+01 1.826292572e+01 -6.780424429e-01 -6.780424429e-01 2.499564596e+01 2.499564596e+01 1.30 4.581388387e+00 4.581388387e+00 1.652860982e+01 1.652860982e+01 -9.497519554e-01 -9.497519554e-01 2.297199402e+01 2.297199402e+01 1.32 3.751643869e+00 3.751643869e+00 1.491001078e+01 1.491001078e+01 -1.195445752e+00 -1.195445752e+00 2.106768228e+01 2.106768228e+01 1.34 2.992351816e+00 2.992351816e+00 1.340079378e+01 1.340079378e+01 -1.417006057e+00 -1.417006057e+00 1.927725026e+01 1.927725026e+01 1.36 2.298456829e+00 2.298456829e+00 1.199489281e+01 1.199489281e+01 -1.616188154e+00 -1.616188154e+00 1.759539585e+01 1.759539585e+01 1.38 1.665241383e+00 1.665241383e+00 1.068650555e+01 1.068650555e+01 -1.794629179e+00 -1.794629179e+00 1.601697706e+01 1.601697706e+01 1.40 1.088304116e+00 1.088304116e+00 9.470087645e+00 9.470087645e+00 -1.953856291e+00 -1.953856291e+00 1.453701304e+01 1.453701304e+01 1.42 5.635394842e-01 5.635394842e-01 8.340346477e+00 8.340346477e+00 -2.095294189e+00 -2.095294189e+00 1.315068446e+01 1.315068446e+01 1.44 8.711875681e-02 8.711875681e-02 7.292234637e+00 7.292234637e+00 -2.220272010e+00 -2.220272010e+00 1.185333372e+01 1.185333372e+01 1.46 -3.445278913e-01 -3.445278913e-01 6.320942997e+00 6.320942997e+00 -2.330029752e+00 -2.330029752e+00 1.064046443e+01 1.064046443e+01 1.48 -7.347281161e-01 -7.347281161e-01 5.421893574e+00 5.421893574e+00 -2.425724199e+00 -2.425724199e+00 9.507740634e+00 9.507740634e+00 1.50 -1.086583077e+00 -1.086583077e+00 4.590732249e+00 4.590732249e+00 -2.508434388e+00 -2.508434388e+00 8.450985716e+00 8.450985716e+00 1.52 -1.402982180e+00 -1.402982180e+00 3.823321276e+00 3.823321276e+00 -2.579166726e+00 -2.579166726e+00 7.466180829e+00 7.466180829e+00 1.54 -1.686616842e+00 -1.686616842e+00 3.115731798e+00 3.115731798e+00 -2.638859706e+00 -2.638859706e+00 6.549463113e+00 6.549463113e+00 1.56 -1.939993398e+00 -1.939993398e+00 2.464236294e+00 2.464236294e+00 -2.688388310e+00 -2.688388310e+00 5.697123571e+00 5.697123571e+00 1.58 -2.165445225e+00 -2.165445225e+00 1.865300995e+00 1.865300995e+00 -2.728568120e+00 -2.728568120e+00 4.905604625e+00 4.905604625e+00 1.60 -2.365144055e+00 -2.365144055e+00 1.315578407e+00 1.315578407e+00 -2.760159132e+00 -2.760159132e+00 4.171497478e+00 4.171497478e+00 1.62 -2.541110596e+00 -2.541110596e+00 8.118998529e-01 8.118998529e-01 -2.783869331e+00 -2.783869331e+00 3.491539194e+00 3.491539194e+00 1.64 -2.695224486e+00 -2.695224486e+00 3.512681157e-01 3.512681157e-01 -2.800358040e+00 -2.800358040e+00 2.862609564e+00 2.862609564e+00 1.66 -2.829233587e+00 -2.829233587e+00 -6.914977708e-02 -6.914977708e-02 -2.810239029e+00 -2.810239029e+00 2.281727800e+00 2.281727800e+00 1.68 -2.944762713e+00 -2.944762713e+00 -4.520296708e-01 -4.520296708e-01 -2.814083455e+00 -2.814083455e+00 1.746049037e+00 1.746049037e+00 1.70 -3.043321789e+00 -3.043321789e+00 -7.998972286e-01 -7.998972286e-01 -2.812422601e+00 -2.812422601e+00 1.252860713e+00 1.252860713e+00 1.72 -3.126313487e+00 -3.126313487e+00 -1.115134708e+00 -1.115134708e+00 -2.805750442e+00 -2.805750442e+00 7.995788350e-01 7.995788350e-01 1.74 -3.195040381e+00 -3.195040381e+00 -1.399987581e+00 -1.399987581e+00 -2.794526067e+00 -2.794526067e+00 3.837441296e-01 3.837441296e-01 1.76 -3.250711638e+00 -3.250711638e+00 -1.656570951e+00 -1.656570951e+00 -2.779175935e+00 -2.779175935e+00 3.018144670e-03 3.018144670e-03 1.78 -3.294449273e+00 -3.294449273e+00 -1.886875789e+00 -1.886875789e+00 -2.760096004e+00 -2.760096004e+00 -3.448207013e-01 -3.448207013e-01 1.80 -3.327294020e+00 -3.327294020e+00 -2.092774975e+00 -2.092774975e+00 -2.737653722e+00 -2.737653722e+00 -6.618811033e-01 -6.618811033e-01 1.82 -3.350210797e+00 -3.350210797e+00 -2.276029133e+00 -2.276029133e+00 -2.712189899e+00 -2.712189899e+00 -9.501628561e-01 -9.501628561e-01 1.84 -3.364093844e+00 -3.364093844e+00 -2.438292264e+00 -2.438292264e+00 -2.684020463e+00 -2.684020463e+00 -1.211560842e+00 -1.211560842e+00 1.86 -3.369771510e+00 -3.369771510e+00 -2.581117182e+00 -2.581117182e+00 -2.653438106e+00 -2.653438106e+00 -1.447868994e+00 -1.447868994e+00 1.88 -3.368010737e+00 -3.368010737e+00 -2.705960743e+00 -2.705960743e+00 -2.620713826e+00 -2.620713826e+00 -1.660784221e+00 -1.660784221e+00 1.90 -3.359521250e+00 -3.359521250e+00 -2.814188871e+00 -2.814188871e+00 -2.586098380e+00 -2.586098380e+00 -1.851910296e+00 -1.851910296e+00 1.92 -3.344959476e+00 -3.344959476e+00 -2.907081385e+00 -2.907081385e+00 -2.549823635e+00 -2.549823635e+00 -2.022761683e+00 -2.022761683e+00 1.94 -3.324932206e+00 -3.324932206e+00 -2.985836625e+00 -2.985836625e+00 -2.512103841e+00 -2.512103841e+00 -2.174767305e+00 -2.174767305e+00 1.96 -3.300000013e+00 -3.300000013e+00 -3.051575889e+00 -3.051575889e+00 -2.473136821e+00 -2.473136821e+00 -2.309274239e+00 -2.309274239e+00 1.98 -3.270680452e+00 -3.270680452e+00 -3.105347675e+00 -3.105347675e+00 -2.433105081e+00 -2.433105081e+00 -2.427551336e+00 -2.427551336e+00 2.00 -3.237451047e+00 -3.237451047e+00 -3.148131733e+00 -3.148131733e+00 -2.392176855e+00 -2.392176855e+00 -2.530792757e+00 -2.530792757e+00 2.02 -3.200752077e+00 -3.200752077e+00 -3.180842942e+00 -3.180842942e+00 -2.350507075e+00 -2.350507075e+00 -2.620121427e+00 -2.620121427e+00 2.04 -3.160989188e+00 -3.160989188e+00 -3.204335003e+00 -3.204335003e+00 -2.308238285e+00 -2.308238285e+00 -2.696592395e+00 -2.696592395e+00 2.06 -3.118535819e+00 -3.118535819e+00 -3.219403956e+00 -3.219403956e+00 -2.265501488e+00 -2.265501488e+00 -2.761196102e+00 -2.761196102e+00 2.08 -3.073735476e+00 -3.073735476e+00 -3.226791540e+00 -3.226791540e+00 -2.222416942e+00 -2.222416942e+00 -2.814861554e+00 -2.814861554e+00 2.10 -3.026903852e+00 -3.026903852e+00 -3.227188379e+00 -3.227188379e+00 -2.179094901e+00 -2.179094901e+00 -2.858459397e+00 -2.858459397e+00 2.12 -2.978330808e+00 -2.978330808e+00 -3.221237020e+00 -3.221237020e+00 -2.135636307e+00 -2.135636307e+00 -2.892804894e+00 -2.892804894e+00 2.14 -2.928282211e+00 -2.928282211e+00 -3.209534811e+00 -3.209534811e+00 -2.092133523e+00 -2.092133523e+00 -2.918660797e+00 -2.918660797e+00 2.16 -2.877001664e+00 -2.877001664e+00 -3.192636635e+00 -3.192636635e+00 -2.048671626e+00 -2.048671626e+00 -2.936740122e+00 -2.936740122e+00 2.18 -2.824712109e+00 -2.824712109e+00 -3.171057511e+00 -3.171057511e+00 -2.005325532e+00 -2.005325532e+00 -2.947708821e+00 -2.947708821e+00 2.20 -2.771617324e+00 -2.771617324e+00 -3.145275046e+00 -3.145275046e+00 -1.962165648e+00 -1.962165648e+00 -2.952188353e+00 -2.952188353e+00 2.22 -2.717903321e+00 -2.717903321e+00 -3.115731771e+00 -3.115731771e+00 -1.919255438e+00 -1.919255438e+00 -2.950758149e+00 -2.950758149e+00 2.24 -2.663739647e+00 -2.663739647e+00 -3.082837337e+00 -3.082837337e+00 -1.876652143e+00 -1.876652143e+00 -2.943957984e+00 -2.943957984e+00 2.26 -2.609280595e+00 -2.609280595e+00 -3.046970608e+00 -3.046970608e+00 -1.834407407e+00 -1.834407407e+00 -2.932290241e+00 -2.932290241e+00 2.28 -2.554666338e+00 -2.554666338e+00 -3.008481627e+00 -3.008481627e+00 -1.792567676e+00 -1.792567676e+00 -2.916222082e+00 -2.916222082e+00 2.30 -2.500023978e+00 -2.500023978e+00 -2.967693479e+00 -2.967693479e+00 -1.751174568e+00 -1.751174568e+00 -2.896187521e+00 -2.896187521e+00 2.32 -2.445468528e+00 -2.445468528e+00 -2.924904046e+00 -2.924904046e+00 -1.710265225e+00 -1.710265225e+00 -2.872589398e+00 -2.872589398e+00 2.34 -2.391103825e+00 -2.391103825e+00 -2.880387666e+00 -2.880387666e+00 -1.669872634e+00 -1.669872634e+00 -2.845801266e+00 -2.845801266e+00 2.36 -2.337023379e+00 -2.337023379e+00 -2.834396697e+00 -2.834396697e+00 -1.630025930e+00 -1.630025930e+00 -2.816169178e+00 -2.816169178e+00 2.38 -2.283311164e+00 -2.283311164e+00 -2.787162984e+00 -2.787162984e+00 -1.590750681e+00 -1.590750681e+00 -2.784013396e+00 -2.784013396e+00 2.40 -2.230042353e+00 -2.230042353e+00 -2.738899252e+00 -2.738899252e+00 -1.552069151e+00 -1.552069151e+00 -2.749630007e+00 -2.749630007e+00 2.42 -2.177284002e+00 -2.177284002e+00 -2.689800403e+00 -2.689800403e+00 -1.514000547e+00 -1.514000547e+00 -2.713292452e+00 -2.713292452e+00 2.44 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