# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Ni-H # implementation = 2011--Ko-W-S--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 4.218921895e+01 4.218921895e+01 nan nan 0.68 nan nan nan nan 3.861504499e+01 3.861504499e+01 nan nan 0.70 nan nan nan nan 3.531127271e+01 3.531127271e+01 nan nan 0.72 nan nan nan nan 3.225702250e+01 3.225702250e+01 nan nan 0.74 nan nan nan nan 2.943313158e+01 2.943313158e+01 nan nan 0.76 nan nan nan nan 2.682200676e+01 2.682200676e+01 nan nan 0.78 7.991672917e+01 7.991672917e+01 nan nan 2.440748885e+01 2.440748885e+01 nan nan 0.80 7.358446378e+01 7.358446378e+01 nan nan 2.217472941e+01 2.217472941e+01 nan nan 0.82 6.769237431e+01 6.769237431e+01 nan nan 2.011007780e+01 2.011007780e+01 nan nan 0.84 6.221164882e+01 6.221164882e+01 1.019271865e+02 1.019271865e+02 1.820097811e+01 1.820097811e+01 nan nan 0.86 5.711529462e+01 5.711529462e+01 9.551439667e+01 9.551439667e+01 1.643587531e+01 1.643587531e+01 1.060442057e+02 1.060442057e+02 0.88 5.237802611e+01 5.237802611e+01 8.941804191e+01 8.941804191e+01 1.480412917e+01 1.480412917e+01 1.000619194e+02 1.000619194e+02 0.90 4.797615998e+01 4.797615998e+01 8.362779423e+01 8.362779423e+01 1.329593639e+01 1.329593639e+01 9.433084971e+01 9.433084971e+01 0.92 4.388751595e+01 4.388751595e+01 7.813318654e+01 7.813318654e+01 1.190225897e+01 1.190225897e+01 8.884591398e+01 8.884591398e+01 0.94 4.009132440e+01 4.009132440e+01 7.292367867e+01 7.292367867e+01 1.061475954e+01 1.061475954e+01 8.360157567e+01 8.360157567e+01 0.96 3.656813870e+01 3.656813870e+01 6.798871436e+01 6.798871436e+01 9.425741884e+00 9.425741884e+00 7.859192958e+01 7.859192958e+01 0.98 3.329975356e+01 3.329975356e+01 6.331777190e+01 6.331777190e+01 8.328097258e+00 8.328097258e+00 7.381077827e+01 7.381077827e+01 1.00 3.026912782e+01 3.026912782e+01 5.890040765e+01 5.890040765e+01 7.315255111e+00 7.315255111e+00 6.925169864e+01 6.925169864e+01 1.02 2.746031224e+01 2.746031224e+01 5.472629412e+01 5.472629412e+01 6.381138443e+00 6.381138443e+00 6.490810079e+01 6.490810079e+01 1.04 2.485838152e+01 2.485838152e+01 5.078525258e+01 5.078525258e+01 5.520123059e+00 5.520123059e+00 6.077327933e+01 6.077327933e+01 1.06 2.244937047e+01 2.244937047e+01 4.706728095e+01 4.706728095e+01 4.727000424e+00 4.727000424e+00 5.684045800e+01 5.684045800e+01 1.08 2.022021414e+01 2.022021414e+01 4.356257769e+01 4.356257769e+01 3.996943944e+00 3.996943944e+00 5.310282854e+01 5.310282854e+01 1.10 1.815869147e+01 1.815869147e+01 4.026156146e+01 4.026156146e+01 3.325478067e+00 3.325478067e+00 4.955358396e+01 4.955358396e+01 1.12 1.625337256e+01 1.625337256e+01 3.715488783e+01 3.715488783e+01 2.708450324e+00 2.708450324e+00 4.618594734e+01 4.618594734e+01 1.14 1.449356892e+01 1.449356892e+01 3.423346243e+01 3.423346243e+01 2.142005635e+00 2.142005635e+00 4.299319612e+01 4.299319612e+01 1.16 1.286928706e+01 1.286928706e+01 3.148845186e+01 3.148845186e+01 1.622563064e+00 1.622563064e+00 3.996868292e+01 3.996868292e+01 1.18 1.137118462e+01 1.137118462e+01 2.891129169e+01 2.891129169e+01 1.146794442e+00 1.146794442e+00 3.710585288e+01 3.710585288e+01 1.20 9.990529445e+00 9.990529445e+00 2.649369256e+01 2.649369256e+01 7.116049843e-01 7.116049843e-01 3.439825827e+01 3.439825827e+01 1.22 8.719160988e+00 8.719160988e+00 2.422764421e+01 2.422764421e+01 3.141154927e-01 3.141154927e-01 3.183957049e+01 3.183957049e+01 1.24 7.549454217e+00 7.549454217e+00 2.210541779e+01 2.210541779e+01 -4.835385965e-02 -4.835385965e-02 2.942359009e+01 2.942359009e+01 1.26 6.474285684e+00 6.474285684e+00 2.011956664e+01 2.011956664e+01 -3.782983781e-01 -3.782983781e-01 2.714425477e+01 2.714425477e+01 1.28 5.487001673e+00 5.487001673e+00 1.826292572e+01 1.826292572e+01 -6.780424471e-01 -6.780424471e-01 2.499564595e+01 2.499564595e+01 1.30 4.581388384e+00 4.581388384e+00 1.652860982e+01 1.652860982e+01 -9.497519583e-01 -9.497519583e-01 2.297199401e+01 2.297199401e+01 1.32 3.751643870e+00 3.751643870e+00 1.491001078e+01 1.491001078e+01 -1.195445752e+00 -1.195445752e+00 2.106768228e+01 2.106768228e+01 1.34 2.992351813e+00 2.992351813e+00 1.340079378e+01 1.340079378e+01 -1.417006059e+00 -1.417006059e+00 1.927725026e+01 1.927725026e+01 1.36 2.298456826e+00 2.298456826e+00 1.199489281e+01 1.199489281e+01 -1.616188156e+00 -1.616188156e+00 1.759539584e+01 1.759539584e+01 1.38 1.665241384e+00 1.665241384e+00 1.068650555e+01 1.068650555e+01 -1.794629178e+00 -1.794629178e+00 1.601697707e+01 1.601697707e+01 1.40 1.088304111e+00 1.088304111e+00 9.470087638e+00 9.470087638e+00 -1.953856294e+00 -1.953856294e+00 1.453701303e+01 1.453701303e+01 1.42 5.635394837e-01 5.635394837e-01 8.340346476e+00 8.340346476e+00 -2.095294189e+00 -2.095294189e+00 1.315068446e+01 1.315068446e+01 1.44 8.711875674e-02 8.711875674e-02 7.292234638e+00 7.292234638e+00 -2.220272010e+00 -2.220272010e+00 1.185333372e+01 1.185333372e+01 1.46 -3.445278936e-01 -3.445278936e-01 6.320942995e+00 6.320942995e+00 -2.330029754e+00 -2.330029754e+00 1.064046443e+01 1.064046443e+01 1.48 -7.347281145e-01 -7.347281145e-01 5.421893576e+00 5.421893576e+00 -2.425724199e+00 -2.425724199e+00 9.507740637e+00 9.507740637e+00 1.50 -1.086583078e+00 -1.086583078e+00 4.590732246e+00 4.590732246e+00 -2.508434389e+00 -2.508434389e+00 8.450985713e+00 8.450985713e+00 1.52 -1.402982182e+00 -1.402982182e+00 3.823321274e+00 3.823321274e+00 -2.579166727e+00 -2.579166727e+00 7.466180828e+00 7.466180828e+00 1.54 -1.686616842e+00 -1.686616842e+00 3.115731799e+00 3.115731799e+00 -2.638859706e+00 -2.638859706e+00 6.549463115e+00 6.549463115e+00 1.56 -1.939993399e+00 -1.939993399e+00 2.464236294e+00 2.464236294e+00 -2.688388311e+00 -2.688388311e+00 5.697123571e+00 5.697123571e+00 1.58 -2.165445226e+00 -2.165445226e+00 1.865300994e+00 1.865300994e+00 -2.728568121e+00 -2.728568121e+00 4.905604623e+00 4.905604623e+00 1.60 -2.365144054e+00 -2.365144054e+00 1.315578408e+00 1.315578408e+00 -2.760159132e+00 -2.760159132e+00 4.171497478e+00 4.171497478e+00 1.62 -2.541110597e+00 -2.541110597e+00 8.118998513e-01 8.118998513e-01 -2.783869332e+00 -2.783869332e+00 3.491539194e+00 3.491539194e+00 1.64 -2.695224486e+00 -2.695224486e+00 3.512681161e-01 3.512681161e-01 -2.800358040e+00 -2.800358040e+00 2.862609565e+00 2.862609565e+00 1.66 -2.829233587e+00 -2.829233587e+00 -6.914977653e-02 -6.914977653e-02 -2.810239029e+00 -2.810239029e+00 2.281727799e+00 2.281727799e+00 1.68 -2.944762714e+00 -2.944762714e+00 -4.520296711e-01 -4.520296711e-01 -2.814083456e+00 -2.814083456e+00 1.746049035e+00 1.746049035e+00 1.70 -3.043321789e+00 -3.043321789e+00 -7.998972283e-01 -7.998972283e-01 -2.812422622e+00 -2.812422622e+00 1.252860714e+00 1.252860714e+00 1.72 -3.126313487e+00 -3.126313487e+00 -1.115134709e+00 -1.115134709e+00 -2.805751519e+00 -2.805751519e+00 7.995788351e-01 7.995788351e-01 1.74 -3.195040381e+00 -3.195040381e+00 -1.399987581e+00 -1.399987581e+00 -2.794528307e+00 -2.794528307e+00 3.837441296e-01 3.837441296e-01 1.76 -3.250711637e+00 -3.250711637e+00 -1.656570951e+00 -1.656570951e+00 -2.779178120e+00 -2.779178120e+00 3.018144670e-03 3.018144670e-03 1.78 -3.294449273e+00 -3.294449273e+00 -1.886875789e+00 -1.886875789e+00 -2.760098135e+00 -2.760098135e+00 -3.448207014e-01 -3.448207014e-01 1.80 -3.327294020e+00 -3.327294020e+00 -2.092774976e+00 -2.092774976e+00 -2.737655800e+00 -2.737655800e+00 -6.618811031e-01 -6.618811031e-01 1.82 -3.350210797e+00 -3.350210797e+00 -2.276029133e+00 -2.276029133e+00 -2.712191925e+00 -2.712191925e+00 -9.501628554e-01 -9.501628554e-01 1.84 -3.364093844e+00 -3.364093844e+00 -2.438292263e+00 -2.438292263e+00 -2.684022438e+00 -2.684022438e+00 -1.211560842e+00 -1.211560842e+00 1.86 -3.369771510e+00 -3.369771510e+00 -2.581117182e+00 -2.581117182e+00 -2.653440030e+00 -2.653440030e+00 -1.447868994e+00 -1.447868994e+00 1.88 -3.368010737e+00 -3.368010737e+00 -2.705960743e+00 -2.705960743e+00 -2.620715702e+00 -2.620715702e+00 -1.660784221e+00 -1.660784221e+00 1.90 -3.359521250e+00 -3.359521250e+00 -2.814188872e+00 -2.814188872e+00 -2.586100208e+00 -2.586100208e+00 -1.851910295e+00 -1.851910295e+00 1.92 -3.344959476e+00 -3.344959476e+00 -2.907081385e+00 -2.907081385e+00 -2.549825417e+00 -2.549825417e+00 -2.022761682e+00 -2.022761682e+00 1.94 -3.324932206e+00 -3.324932206e+00 -2.985836625e+00 -2.985836625e+00 -2.512105578e+00 -2.512105578e+00 -2.174767305e+00 -2.174767305e+00 1.96 -3.300000013e+00 -3.300000013e+00 -3.051575889e+00 -3.051575889e+00 -2.473138514e+00 -2.473138514e+00 -2.309274239e+00 -2.309274239e+00 1.98 -3.270680452e+00 -3.270680452e+00 -3.105347674e+00 -3.105347674e+00 -2.433106731e+00 -2.433106731e+00 -2.427551336e+00 -2.427551336e+00 2.00 -3.237451047e+00 -3.237451047e+00 -3.148131733e+00 -3.148131733e+00 -2.392178463e+00 -2.392178463e+00 -2.530792757e+00 -2.530792757e+00 2.02 -3.200752077e+00 -3.200752077e+00 -3.180842942e+00 -3.180842942e+00 -2.350508643e+00 -2.350508643e+00 -2.620121427e+00 -2.620121427e+00 2.04 -3.160989188e+00 -3.160989188e+00 -3.204335003e+00 -3.204335003e+00 -2.308239814e+00 -2.308239814e+00 -2.696592395e+00 -2.696592395e+00 2.06 -3.118535819e+00 -3.118535819e+00 -3.219403956e+00 -3.219403956e+00 -2.265502978e+00 -2.265502978e+00 -2.761196102e+00 -2.761196102e+00 2.08 -3.073735476e+00 -3.073735476e+00 -3.226791539e+00 -3.226791539e+00 -2.222418394e+00 -2.222418394e+00 -2.814861554e+00 -2.814861554e+00 2.10 -3.026903852e+00 -3.026903852e+00 -3.227188379e+00 -3.227188379e+00 -2.179096317e+00 -2.179096317e+00 -2.858459397e+00 -2.858459397e+00 2.12 -2.978330808e+00 -2.978330808e+00 -3.221237020e+00 -3.221237020e+00 -2.135637687e+00 -2.135637687e+00 -2.892804894e+00 -2.892804894e+00 2.14 -2.928282211e+00 -2.928282211e+00 -3.209534811e+00 -3.209534811e+00 -2.092134785e+00 -2.092134785e+00 -2.918660797e+00 -2.918660797e+00 2.16 -2.877001664e+00 -2.877001664e+00 -3.192636635e+00 -3.192636635e+00 -2.048671827e+00 -2.048671827e+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 -1.919255437e+00 -1.919255437e+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 -2.932290240e+00 -2.932290240e+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 -2.896190405e+00 -2.896190405e+00 2.32 -2.445468528e+00 -2.445468528e+00 -2.924904046e+00 -2.924904046e+00 -1.710265225e+00 -1.710265225e+00 -2.872635824e+00 -2.872635824e+00 2.34 -2.391103825e+00 -2.391103825e+00 -2.880387666e+00 -2.880387666e+00 -1.669872634e+00 -1.669872634e+00 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