# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = AgH # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 8.050481532e+01 8.050481532e+01 nan nan 0.84 nan nan nan nan 7.314598410e+01 7.314598410e+01 nan nan 0.86 nan nan nan nan 6.657239380e+01 6.657239380e+01 nan nan 0.88 nan nan nan nan 6.072981745e+01 6.072981745e+01 nan nan 0.90 nan nan nan nan 5.550245338e+01 5.550245338e+01 nan nan 0.92 8.807122598e+01 8.807122598e+01 nan nan 5.082641385e+01 5.082641385e+01 nan nan 0.94 8.062820895e+01 8.062820895e+01 nan nan 4.659703801e+01 4.659703801e+01 nan nan 0.96 7.398529656e+01 7.398529656e+01 nan nan 4.282707587e+01 4.282707587e+01 nan nan 0.98 6.798416241e+01 6.798416241e+01 nan nan 3.944694930e+01 3.944694930e+01 nan nan 1.00 6.249297826e+01 6.249297826e+01 nan nan 3.638507412e+01 3.638507412e+01 nan nan 1.02 5.753716948e+01 5.753716948e+01 nan nan 3.362202643e+01 3.362202643e+01 nan nan 1.04 5.311191968e+01 5.311191968e+01 7.699211258e+01 7.699211258e+01 3.111600437e+01 3.111600437e+01 8.463820678e+01 8.463820678e+01 1.06 4.909453967e+01 4.909453967e+01 7.119252854e+01 7.119252854e+01 2.885434466e+01 2.885434466e+01 7.836669829e+01 7.836669829e+01 1.08 4.538129644e+01 4.538129644e+01 6.600153984e+01 6.600153984e+01 2.684601241e+01 2.684601241e+01 7.262335334e+01 7.262335334e+01 1.10 4.200868794e+01 4.200868794e+01 6.125676729e+01 6.125676729e+01 2.501092633e+01 2.501092633e+01 6.733591543e+01 6.733591543e+01 1.12 3.896652796e+01 3.896652796e+01 5.678947306e+01 5.678947306e+01 2.329261166e+01 2.329261166e+01 6.250149881e+01 6.250149881e+01 1.14 3.620722564e+01 3.620722564e+01 5.265297217e+01 5.265297217e+01 2.172098909e+01 2.172098909e+01 5.811264821e+01 5.811264821e+01 1.16 3.374524115e+01 3.374524115e+01 4.895771935e+01 4.895771935e+01 2.034502991e+01 2.034502991e+01 5.408608110e+01 5.408608110e+01 1.18 3.148484977e+01 3.148484977e+01 4.559695852e+01 4.559695852e+01 1.910480376e+01 1.910480376e+01 5.038788418e+01 5.038788418e+01 1.20 2.935844925e+01 2.935844925e+01 4.245336043e+01 4.245336043e+01 1.784011504e+01 1.784011504e+01 4.699866736e+01 4.699866736e+01 1.22 2.737730448e+01 2.737730448e+01 3.950323578e+01 3.950323578e+01 1.648632220e+01 1.648632220e+01 4.387993211e+01 4.387993211e+01 1.24 2.556352383e+01 2.556352383e+01 3.680527130e+01 3.680527130e+01 1.511779040e+01 1.511779040e+01 4.098945254e+01 4.098945254e+01 1.26 2.391044352e+01 2.391044352e+01 3.437654535e+01 3.437654535e+01 1.378149018e+01 1.378149018e+01 3.834558866e+01 3.834558866e+01 1.28 2.238774918e+01 2.238774918e+01 3.214857531e+01 3.214857531e+01 1.248018117e+01 1.248018117e+01 3.595335030e+01 3.595335030e+01 1.30 2.098188479e+01 2.098188479e+01 3.006169397e+01 3.006169397e+01 1.121676558e+01 1.121676558e+01 3.377586666e+01 3.377586666e+01 1.32 1.971562835e+01 1.971562835e+01 2.811476265e+01 2.811476265e+01 1.000330431e+01 1.000330431e+01 3.174631829e+01 3.174631829e+01 1.34 1.856573920e+01 1.856573920e+01 2.633513321e+01 2.633513321e+01 8.858302673e+00 8.858302673e+00 2.984046931e+01 2.984046931e+01 1.36 1.745027277e+01 1.745027277e+01 2.472355474e+01 2.472355474e+01 7.783367226e+00 7.783367226e+00 2.808517219e+01 2.808517219e+01 1.38 1.632155085e+01 1.632155085e+01 2.328984869e+01 2.328984869e+01 6.793638459e+00 6.793638459e+00 2.649494544e+01 2.649494544e+01 1.40 1.516031801e+01 1.516031801e+01 2.202605734e+01 2.202605734e+01 5.894317277e+00 5.894317277e+00 2.504574455e+01 2.504574455e+01 1.42 1.400858383e+01 1.400858383e+01 2.087346964e+01 2.087346964e+01 5.059001928e+00 5.059001928e+00 2.372060514e+01 2.372060514e+01 1.44 1.289727869e+01 1.289727869e+01 1.978674494e+01 1.978674494e+01 4.267888895e+00 4.267888895e+00 2.249978826e+01 2.249978826e+01 1.46 1.181471765e+01 1.181471765e+01 1.873682819e+01 1.873682819e+01 3.518683416e+00 3.518683416e+00 2.137220471e+01 2.137220471e+01 1.48 1.075094750e+01 1.075094750e+01 1.770961186e+01 1.770961186e+01 2.830532025e+00 2.830532025e+00 2.031941295e+01 2.031941295e+01 1.50 9.708264180e+00 9.708264180e+00 1.670837885e+01 1.670837885e+01 2.199760830e+00 2.199760830e+00 1.931076730e+01 1.931076730e+01 1.52 8.710266996e+00 8.710266996e+00 1.567117604e+01 1.567117604e+01 1.624430779e+00 1.624430779e+00 1.831051785e+01 1.831051785e+01 1.54 7.763617523e+00 7.763617523e+00 1.460529291e+01 1.460529291e+01 1.106359153e+00 1.106359153e+00 1.728719662e+01 1.728719662e+01 1.56 6.872226368e+00 6.872226368e+00 1.353980174e+01 1.353980174e+01 6.480550771e-01 6.480550771e-01 1.624808633e+01 1.624808633e+01 1.58 6.058400890e+00 6.058400890e+00 1.252076709e+01 1.252076709e+01 2.578723297e-01 2.578723297e-01 1.520635703e+01 1.520635703e+01 1.60 5.308785134e+00 5.308785134e+00 1.154828731e+01 1.154828731e+01 -7.836891952e-02 -7.836891952e-02 1.416772412e+01 1.416772412e+01 1.62 4.601445408e+00 4.601445408e+00 1.060900411e+01 1.060900411e+01 -3.746576957e-01 -3.746576957e-01 1.314787658e+01 1.314787658e+01 1.64 3.918930354e+00 3.918930354e+00 9.694448715e+00 9.694448715e+00 -6.412812420e-01 -6.412812420e-01 1.215569185e+01 1.215569185e+01 1.66 3.260181825e+00 3.260181825e+00 8.807276904e+00 8.807276904e+00 -8.814725427e-01 -8.814725427e-01 1.119326575e+01 1.119326575e+01 1.68 2.645665905e+00 2.645665905e+00 7.969657981e+00 7.969657981e+00 -1.088019606e+00 -1.088019606e+00 1.026814538e+01 1.026814538e+01 1.70 2.075824140e+00 2.075824140e+00 7.182159419e+00 7.182159419e+00 -1.264464592e+00 -1.264464592e+00 9.384777184e+00 9.384777184e+00 1.72 1.545830110e+00 1.545830110e+00 6.439262069e+00 6.439262069e+00 -1.416490989e+00 -1.416490989e+00 8.552245450e+00 8.552245450e+00 1.74 1.057775923e+00 1.057775923e+00 5.739232641e+00 5.739232641e+00 -1.547556864e+00 -1.547556864e+00 7.777351582e+00 7.777351582e+00 1.76 6.138529531e-01 6.138529531e-01 5.082646569e+00 5.082646569e+00 -1.659741639e+00 -1.659741639e+00 7.050038071e+00 7.050038071e+00 1.78 2.143564795e-01 2.143564795e-01 4.470447317e+00 4.470447317e+00 -1.754477316e+00 -1.754477316e+00 6.362565327e+00 6.362565327e+00 1.80 -1.443136217e-01 -1.443136217e-01 3.899732453e+00 3.899732453e+00 -1.833308611e+00 -1.833308611e+00 5.718195843e+00 5.718195843e+00 1.82 -4.673623399e-01 -4.673623399e-01 3.364814727e+00 3.364814727e+00 -1.897210014e+00 -1.897210014e+00 5.115362514e+00 5.115362514e+00 1.84 -7.563994273e-01 -7.563994273e-01 2.864794564e+00 2.864794564e+00 -1.948600536e+00 -1.948600536e+00 4.554077965e+00 4.554077965e+00 1.86 -1.012970985e+00 -1.012970985e+00 2.402947167e+00 2.402947167e+00 -1.988170798e+00 -1.988170798e+00 4.026898053e+00 4.026898053e+00 1.88 -1.238743358e+00 -1.238743358e+00 1.990456468e+00 1.990456468e+00 -2.012111097e+00 -2.012111097e+00 3.525191697e+00 3.525191697e+00 1.90 -1.435574194e+00 -1.435574194e+00 1.617902951e+00 1.617902951e+00 -2.025576521e+00 -2.025576521e+00 3.046832029e+00 3.046832029e+00 1.92 -1.605653236e+00 -1.605653236e+00 1.272114515e+00 1.272114515e+00 -2.032906175e+00 -2.032906175e+00 2.599045496e+00 2.599045496e+00 1.94 -1.751482826e+00 -1.751482826e+00 9.427194577e-01 9.427194577e-01 -2.038661019e+00 -2.038661019e+00 2.182688568e+00 2.182688568e+00 1.96 -1.875877385e+00 -1.875877385e+00 6.233978270e-01 6.233978270e-01 -2.045897336e+00 -2.045897336e+00 1.795186365e+00 1.795186365e+00 1.98 -1.981924406e+00 -1.981924406e+00 3.147379457e-01 3.147379457e-01 -2.054057961e+00 -2.054057961e+00 1.434735276e+00 1.434735276e+00 2.00 -2.072872769e+00 -2.072872769e+00 2.644182917e-02 2.644182917e-02 -2.058339405e+00 -2.058339405e+00 1.099981688e+00 1.099981688e+00 2.02 -2.151289554e+00 -2.151289554e+00 -2.421656434e-01 -2.421656434e-01 -2.058827260e+00 -2.058827260e+00 7.899006416e-01 7.899006416e-01 2.04 -2.218528754e+00 -2.218528754e+00 -4.936107465e-01 -4.936107465e-01 -2.055726739e+00 -2.055726739e+00 5.065913205e-01 5.065913205e-01 2.06 -2.275629629e+00 -2.275629629e+00 -7.271553069e-01 -7.271553069e-01 -2.049095942e+00 -2.049095942e+00 2.487142158e-01 2.487142158e-01 2.08 -2.322919031e+00 -2.322919031e+00 -9.419874185e-01 -9.419874185e-01 -2.039168341e+00 -2.039168341e+00 1.083970201e-02 1.083970201e-02 2.10 -2.352183859e+00 -2.352183859e+00 -1.137998319e+00 -1.137998319e+00 -2.026378613e+00 -2.026378613e+00 -2.109858441e-01 -2.109858441e-01 2.12 -2.360863058e+00 -2.360863058e+00 -1.315567263e+00 -1.315567263e+00 -2.011263883e+00 -2.011263883e+00 -4.198483884e-01 -4.198483884e-01 2.14 -2.357277477e+00 -2.357277477e+00 -1.476257284e+00 -1.476257284e+00 -1.994206569e+00 -1.994206569e+00 -6.177847347e-01 -6.177847347e-01 2.16 -2.349816382e+00 -2.349816382e+00 -1.622619595e+00 -1.622619595e+00 -1.975205763e+00 -1.975205763e+00 -8.039341257e-01 -8.039341257e-01 2.18 -2.345273965e+00 -2.345273965e+00 -1.755658399e+00 -1.755658399e+00 -1.954448702e+00 -1.954448702e+00 -9.729672944e-01 -9.729672944e-01 2.20 -2.347346443e+00 -2.347346443e+00 -1.876156217e+00 -1.876156217e+00 -1.931914290e+00 -1.931914290e+00 -1.126886069e+00 -1.126886069e+00 2.22 -2.355770926e+00 -2.355770926e+00 -1.984654845e+00 -1.984654845e+00 -1.907220561e+00 -1.907220561e+00 -1.268985930e+00 -1.268985930e+00 2.24 -2.362246585e+00 -2.362246585e+00 -2.081708145e+00 -2.081708145e+00 -1.880769542e+00 -1.880769542e+00 -1.401708550e+00 -1.401708550e+00 2.26 -2.364510220e+00 -2.364510220e+00 -2.167857011e+00 -2.167857011e+00 -1.853070070e+00 -1.853070070e+00 -1.526706191e+00 -1.526706191e+00 2.28 -2.363135610e+00 -2.363135610e+00 -2.243634615e+00 -2.243634615e+00 -1.824589516e+00 -1.824589516e+00 -1.644853446e+00 -1.644853446e+00 2.30 -2.358254033e+00 -2.358254033e+00 -2.309547405e+00 -2.309547405e+00 -1.795679540e+00 -1.795679540e+00 -1.755327807e+00 -1.755327807e+00 2.32 -2.349806658e+00 -2.349806658e+00 -2.366052196e+00 -2.366052196e+00 -1.766529073e+00 -1.766529073e+00 -1.855847364e+00 -1.855847364e+00 2.34 -2.337906310e+00 -2.337906310e+00 -2.413464509e+00 -2.413464509e+00 -1.736794289e+00 -1.736794289e+00 -1.946674670e+00 -1.946674670e+00 2.36 -2.322864332e+00 -2.322864332e+00 -2.452184204e+00 -2.452184204e+00 -1.706340812e+00 -1.706340812e+00 -2.028570948e+00 -2.028570948e+00 2.38 -2.305123401e+00 -2.305123401e+00 -2.482746861e+00 -2.482746861e+00 -1.675285242e+00 -1.675285242e+00 -2.101643365e+00 -2.101643365e+00 2.40 -2.285097398e+00 -2.285097398e+00 -2.505733743e+00 -2.505733743e+00 -1.643759252e+00 -1.643759252e+00 -2.165963661e+00 -2.165963661e+00 2.42 -2.262689819e+00 -2.262689819e+00 -2.521799015e+00 -2.521799015e+00 -1.611901305e+00 -1.611901305e+00 -2.221701711e+00 -2.221701711e+00 2.44 -2.237957773e+00 -2.237957773e+00 -2.529564486e+00 -2.529564486e+00 -1.578786168e+00 -1.578786168e+00 -2.269128511e+00 -2.269128511e+00 2.46 -2.211093649e+00 -2.211093649e+00 -2.521759958e+00 -2.521759958e+00 -1.540530295e+00 -1.540530295e+00 -2.308386822e+00 -2.308386822e+00 2.48 -2.182318371e+00 -2.182318371e+00 -2.501483835e+00 -2.501483835e+00 -1.498532436e+00 -1.498532436e+00 -2.339893288e+00 -2.339893288e+00 2.50 -2.151861667e+00 -2.151861667e+00 -2.473589523e+00 -2.473589523e+00 -1.455090456e+00 -1.455090456e+00 -2.364280983e+00 -2.364280983e+00 2.52 -2.119950013e+00 -2.119950013e+00 -2.442855510e+00 -2.442855510e+00 -1.412441897e+00 -1.412441897e+00 -2.382069380e+00 -2.382069380e+00 2.54 -2.086588969e+00 -2.086588969e+00 -2.413105995e+00 -2.413105995e+00 -1.372443099e+00 -1.372443099e+00 -2.393554454e+00 -2.393554454e+00 2.56 -2.051545425e+00 -2.051545425e+00 -2.386688735e+00 -2.386688735e+00 -1.336341573e+00 -1.336341573e+00 -2.398762286e+00 -2.398762286e+00 2.58 -2.015182736e+00 -2.015182736e+00 -2.365101450e+00 -2.365101450e+00 -1.304660624e+00 -1.304660624e+00 -2.398268503e+00 -2.398268503e+00 2.60 -1.977927943e+00 -1.977927943e+00 -2.346326973e+00 -2.346326973e+00 -1.276127509e+00 -1.276127509e+00 -2.392571380e+00 -2.392571380e+00 2.62 -1.940194558e+00 -1.940194558e+00 -2.325026472e+00 -2.325026472e+00 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