# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = AgPt # 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 1.135000671e+03 1.135000671e+03 nan nan 0.78 nan nan nan nan 1.027055766e+03 1.027055766e+03 nan nan 0.80 nan nan nan nan 9.304952626e+02 9.304952626e+02 nan nan 0.82 nan nan nan nan 8.438880016e+02 8.438880016e+02 nan nan 0.84 nan nan nan nan 7.660287267e+02 7.660287267e+02 nan nan 0.86 nan nan nan nan 6.958922825e+02 6.958922825e+02 nan nan 0.88 1.041502056e+03 1.041502056e+03 nan nan 6.326007878e+02 6.326007878e+02 nan nan 0.90 9.502903309e+02 9.502903309e+02 nan nan 5.754001039e+02 5.754001039e+02 nan nan 0.92 8.677420848e+02 8.677420848e+02 nan nan 5.236414235e+02 5.236414235e+02 nan nan 0.94 7.929240603e+02 7.929240603e+02 nan nan 4.767558512e+02 4.767558512e+02 nan nan 0.96 7.250264502e+02 7.250264502e+02 nan nan 4.342490018e+02 4.342490018e+02 nan nan 0.98 6.633391242e+02 6.633391242e+02 nan nan 3.956847954e+02 3.956847954e+02 9.763164309e+02 9.763164309e+02 1.00 6.072338467e+02 6.072338467e+02 8.424583728e+02 8.424583728e+02 3.606786996e+02 3.606786996e+02 8.961675152e+02 8.961675152e+02 1.02 5.561639436e+02 5.561639436e+02 7.734996314e+02 7.734996314e+02 3.288864395e+02 3.288864395e+02 8.232846434e+02 8.232846434e+02 1.04 5.096407228e+02 5.096407228e+02 7.106873242e+02 7.106873242e+02 3.000023716e+02 3.000023716e+02 7.569423419e+02 7.569423419e+02 1.06 4.672338163e+02 4.672338163e+02 6.534265441e+02 6.534265441e+02 2.737529457e+02 2.737529457e+02 6.964971512e+02 6.964971512e+02 1.08 4.285531413e+02 4.285531413e+02 6.011817103e+02 6.011817103e+02 2.498892652e+02 2.498892652e+02 6.413733578e+02 6.413733578e+02 1.10 3.932534807e+02 3.932534807e+02 5.534812153e+02 5.534812153e+02 2.281905882e+02 2.281905882e+02 5.910604156e+02 5.910604156e+02 1.12 3.610234821e+02 3.610234821e+02 5.098979061e+02 5.098979061e+02 2.084555337e+02 2.084555337e+02 5.451002455e+02 5.451002455e+02 1.14 3.315829198e+02 3.315829198e+02 4.700467640e+02 4.700467640e+02 1.905007841e+02 1.905007841e+02 5.030812530e+02 5.030812530e+02 1.16 3.046775320e+02 3.046775320e+02 4.335837743e+02 4.335837743e+02 1.741617370e+02 1.741617370e+02 4.646345527e+02 4.646345527e+02 1.18 2.800765653e+02 2.800765653e+02 4.001975964e+02 4.001975964e+02 1.592888425e+02 1.592888425e+02 4.294262420e+02 4.294262420e+02 1.20 2.575747809e+02 2.575747809e+02 3.696065950e+02 3.696065950e+02 1.457452595e+02 1.457452595e+02 3.971564391e+02 3.971564391e+02 1.22 2.369835359e+02 2.369835359e+02 3.415550686e+02 3.415550686e+02 1.334062162e+02 1.334062162e+02 3.675555689e+02 3.675555689e+02 1.24 2.181309501e+02 2.181309501e+02 3.158170670e+02 3.158170670e+02 1.221613535e+02 1.221613535e+02 3.403805386e+02 3.403805386e+02 1.26 2.008623667e+02 2.008623667e+02 2.921841309e+02 2.921841309e+02 1.119081955e+02 1.119081955e+02 3.154110345e+02 3.154110345e+02 1.28 1.850365877e+02 1.850365877e+02 2.704676668e+02 2.704676668e+02 1.025538999e+02 1.025538999e+02 2.924472698e+02 2.924472698e+02 1.30 1.705229064e+02 1.705229064e+02 2.504941597e+02 2.504941597e+02 9.401269843e+01 9.401269843e+01 2.713103212e+02 2.713103212e+02 1.32 1.572055692e+02 1.572055692e+02 2.321108625e+02 2.321108625e+02 8.620963625e+01 8.620963625e+01 2.518370854e+02 2.518370854e+02 1.34 1.449791030e+02 1.449791030e+02 2.151781543e+02 2.151781543e+02 7.907602348e+01 7.907602348e+01 2.338797540e+02 2.338797540e+02 1.36 1.337468795e+02 1.337468795e+02 1.995685272e+02 1.995685272e+02 7.254901673e+01 7.254901673e+01 2.173058136e+02 2.173058136e+02 1.38 1.234207230e+02 1.234207230e+02 1.851665931e+02 1.851665931e+02 6.657170373e+01 6.657170373e+01 2.019945348e+02 2.019945348e+02 1.40 1.139204407e+02 1.139204407e+02 1.718674191e+02 1.718674191e+02 6.109251332e+01 6.109251332e+01 1.878363548e+02 1.878363548e+02 1.42 1.051733077e+02 1.051733077e+02 1.595745588e+02 1.595745588e+02 5.606435946e+01 5.606435946e+01 1.747314102e+02 1.747314102e+02 1.44 9.711322655e+01 9.711322655e+01 1.482030682e+02 1.482030682e+02 5.144588878e+01 5.144588878e+01 1.625894424e+02 1.625894424e+02 1.46 8.967981417e+01 8.967981417e+01 1.376744331e+02 1.376744331e+02 4.719911785e+01 4.719911785e+01 1.513301319e+02 1.513301319e+02 1.48 8.281793325e+01 8.281793325e+01 1.279175559e+02 1.279175559e+02 4.328964842e+01 4.328964842e+01 1.408794553e+02 1.408794553e+02 1.50 7.647765318e+01 7.647765318e+01 1.188679216e+02 1.188679216e+02 3.968639749e+01 3.968639749e+01 1.311709419e+02 1.311709419e+02 1.52 7.061522681e+01 7.061522681e+01 1.104668868e+02 1.104668868e+02 3.636142018e+01 3.636142018e+01 1.221436784e+02 1.221436784e+02 1.54 6.518994097e+01 6.518994097e+01 1.026609462e+02 1.026609462e+02 3.328919651e+01 3.328919651e+01 1.137421284e+02 1.137421284e+02 1.56 6.016472070e+01 6.016472070e+01 9.540105130e+01 9.540105130e+01 3.044691364e+01 3.044691364e+01 1.059163379e+02 1.059163379e+02 1.58 5.550585905e+01 5.550585905e+01 8.864300426e+01 8.864300426e+01 2.781400301e+01 2.781400301e+01 9.862063547e+01 9.862063547e+01 1.60 5.118273192e+01 5.118273192e+01 8.234826439e+01 8.234826439e+01 2.537269778e+01 2.537269778e+01 9.181341917e+01 9.181341917e+01 1.62 4.716664420e+01 4.716664420e+01 7.648007759e+01 7.648007759e+01 2.311401146e+01 2.311401146e+01 8.545737428e+01 8.545737428e+01 1.64 4.343369562e+01 4.343369562e+01 7.100579731e+01 7.100579731e+01 2.102441766e+01 2.102441766e+01 7.951833814e+01 7.951833814e+01 1.66 3.996100564e+01 3.996100564e+01 6.589517078e+01 6.589517078e+01 1.906122782e+01 1.906122782e+01 7.396509019e+01 7.396509019e+01 1.68 3.672782777e+01 3.672782777e+01 6.112068200e+01 6.112068200e+01 1.727266700e+01 1.727266700e+01 6.876918471e+01 6.876918471e+01 1.70 3.371529736e+01 3.371529736e+01 5.665725400e+01 5.665725400e+01 1.561405562e+01 1.561405562e+01 6.390452870e+01 6.390452870e+01 1.72 3.090609947e+01 3.090609947e+01 5.248186487e+01 5.248186487e+01 1.407495297e+01 1.407495297e+01 5.934696248e+01 5.934696248e+01 1.74 2.828462023e+01 2.828462023e+01 4.857377035e+01 4.857377035e+01 1.264626139e+01 1.264626139e+01 5.507483349e+01 5.507483349e+01 1.76 2.583655965e+01 2.583655965e+01 4.491383890e+01 4.491383890e+01 1.131964756e+01 1.131964756e+01 5.106859516e+01 5.106859516e+01 1.78 2.355389859e+01 2.355389859e+01 4.148366512e+01 4.148366512e+01 1.008718577e+01 1.008718577e+01 4.730973474e+01 4.730973474e+01 1.80 2.142635016e+01 2.142635016e+01 3.826778355e+01 3.826778355e+01 8.942411427e+00 8.942411427e+00 4.378155641e+01 4.378155641e+01 1.82 1.941372358e+01 1.941372358e+01 3.525191637e+01 3.525191637e+01 7.879444659e+00 7.879444659e+00 4.046872000e+01 4.046872000e+01 1.84 1.756701341e+01 1.756701341e+01 3.242250507e+01 3.242250507e+01 6.892751714e+00 6.892751714e+00 3.735709348e+01 3.735709348e+01 1.86 1.584486217e+01 1.584486217e+01 2.976709563e+01 2.976709563e+01 5.977286005e+00 5.977286005e+00 3.443351479e+01 3.443351479e+01 1.88 1.423879578e+01 1.423879578e+01 2.727422289e+01 2.727422289e+01 5.128375926e+00 5.128375926e+00 3.168587345e+01 3.168587345e+01 1.90 1.274106403e+01 1.274106403e+01 2.493668164e+01 2.493668164e+01 4.341681380e+00 4.341681380e+00 2.910295016e+01 2.910295016e+01 1.92 1.134461946e+01 1.134461946e+01 2.271196316e+01 2.271196316e+01 3.613500402e+00 3.613500402e+00 2.667432626e+01 2.667432626e+01 1.94 1.004303847e+01 1.004303847e+01 2.065924342e+01 2.065924342e+01 2.940274611e+00 2.940274611e+00 2.439413135e+01 2.439413135e+01 1.96 8.830436531e+00 8.830436531e+00 1.873664427e+01 1.873664427e+01 2.318697513e+00 2.318697513e+00 2.221995007e+01 2.221995007e+01 1.98 7.701289873e+00 7.701289873e+00 1.693602023e+01 1.693602023e+01 1.745456538e+00 1.745456538e+00 2.021145113e+01 2.021145113e+01 2.00 6.650736192e+00 6.650736192e+00 1.525031883e+01 1.525031883e+01 1.218121048e+00 1.218121048e+00 1.832870274e+01 1.832870274e+01 2.02 5.674177521e+00 5.674177521e+00 1.367280266e+01 1.367280266e+01 7.340106105e-01 7.340106105e-01 1.656437624e+01 1.656437624e+01 2.04 4.767336289e+00 4.767336289e+00 1.219720172e+01 1.219720172e+01 2.903126406e-01 2.903126406e-01 1.491126881e+01 1.491126881e+01 2.06 3.926230542e+00 3.926230542e+00 1.081768108e+01 1.081768108e+01 -1.152067382e-01 -1.152067382e-01 1.336336739e+01 1.336336739e+01 2.08 3.147140338e+00 3.147140338e+00 9.528757885e+00 9.528757885e+00 -4.851709113e-01 -4.851709113e-01 1.191482071e+01 1.191482071e+01 2.10 2.426578404e+00 2.426578404e+00 8.325389167e+00 8.325389167e+00 -8.218032426e-01 -8.218032426e-01 1.056023287e+01 1.056023287e+01 2.12 1.761264538e+00 1.761264538e+00 7.202291554e+00 7.202291554e+00 -1.127492299e+00 -1.127492299e+00 9.294468126e+00 9.294468126e+00 2.14 1.148103489e+00 1.148103489e+00 6.155463427e+00 6.155463427e+00 -1.404069159e+00 -1.404069159e+00 8.112659057e+00 8.112659057e+00 2.16 5.841696082e-01 5.841696082e-01 5.180877119e+00 5.180877119e+00 -1.653347042e+00 -1.653347042e+00 7.010218599e+00 7.010218599e+00 2.18 6.632426935e-02 6.632426935e-02 4.274657720e+00 4.274657720e+00 -1.877165553e+00 -1.877165553e+00 5.982868602e+00 5.982868602e+00 2.20 -4.076163359e-01 -4.076163359e-01 3.433227263e+00 3.433227263e+00 -2.077275916e+00 -2.077275916e+00 5.026563300e+00 5.026563300e+00 2.22 -8.400772981e-01 -8.400772981e-01 2.653049799e+00 2.653049799e+00 -2.255441285e+00 -2.255441285e+00 4.137480254e+00 4.137480254e+00 2.24 -1.233445185e+00 -1.233445185e+00 1.930839013e+00 1.930839013e+00 -2.413169438e+00 -2.413169438e+00 3.311991919e+00 3.311991919e+00 2.26 -1.590252303e+00 -1.590252303e+00 1.263473751e+00 1.263473751e+00 -2.551403734e+00 -2.551403734e+00 2.546620508e+00 2.546620508e+00 2.28 -1.912854923e+00 -1.912854923e+00 6.479748480e-01 6.479748480e-01 -2.672063389e+00 -2.672063389e+00 1.838181644e+00 1.838181644e+00 2.30 -2.203248762e+00 -2.203248762e+00 8.148666119e-02 8.148666119e-02 -2.776504433e+00 -2.776504433e+00 1.183500295e+00 1.183500295e+00 2.32 -2.463391818e+00 -2.463391818e+00 -4.387463934e-01 -4.387463934e-01 -2.866239631e+00 -2.866239631e+00 5.794557170e-01 5.794557170e-01 2.34 -2.695222817e+00 -2.695222817e+00 -9.152370689e-01 -9.152370689e-01 -2.942214310e+00 -2.942214310e+00 2.349746623e-02 2.349746623e-02 2.36 -2.900600346e+00 -2.900600346e+00 -1.350055082e+00 -1.350055082e+00 -3.005542714e+00 -3.005542714e+00 -4.870367255e-01 -4.870367255e-01 2.38 -3.081635667e+00 -3.081635667e+00 -1.745813679e+00 -1.745813679e+00 -3.057265721e+00 -3.057265721e+00 -9.546329820e-01 -9.546329820e-01 2.40 -3.240000260e+00 -3.240000260e+00 -2.104680390e+00 -2.104680390e+00 -3.098355587e+00 -3.098355587e+00 -1.381442877e+00 -1.381442877e+00 2.42 -3.376961554e+00 -3.376961554e+00 -2.429042319e+00 -2.429042319e+00 -3.129767479e+00 -3.129767479e+00 -1.770147634e+00 -1.770147634e+00 2.44 -3.494074855e+00 -3.494074855e+00 -2.720921118e+00 -2.720921118e+00 -3.152302633e+00 -3.152302633e+00 -2.122749884e+00 -2.122749884e+00 2.46 -3.592578686e+00 -3.592578686e+00 -2.982285429e+00 -2.982285429e+00 -3.166739277e+00 -3.166739277e+00 -2.441719861e+00 -2.441719861e+00 2.48 -3.673847231e+00 -3.673847231e+00 -3.215028410e+00 -3.215028410e+00 -3.173807723e+00 -3.173807723e+00 -2.729003618e+00 -2.729003618e+00 2.50 -3.739692881e+00 -3.739692881e+00 -3.420963274e+00 -3.420963274e+00 -3.174184866e+00 -3.174184866e+00 -2.986479632e+00 -2.986479632e+00 2.52 -3.791196389e+00 -3.791196389e+00 -3.601826159e+00 -3.601826159e+00 -3.168497259e+00 -3.168497259e+00 -3.216013604e+00 -3.216013604e+00 2.54 -3.829550450e+00 -3.829550450e+00 -3.759278602e+00 -3.759278602e+00 -3.157324137e+00 -3.157324137e+00 -3.419389203e+00 -3.419389203e+00 2.56 -3.855885624e+00 -3.855885624e+00 -3.894909693e+00 -3.894909693e+00 -3.141200376e+00 -3.141200376e+00 -3.598346735e+00 -3.598346735e+00 2.58 -3.871265235e+00 -3.871265235e+00 -4.010237956e+00 -4.010237956e+00 -3.120611985e+00 -3.120611985e+00 -3.754632972e+00 -3.754632972e+00 2.60 -3.876687041e+00 -3.876687041e+00 -4.106713006e+00 -4.106713006e+00 -3.095951461e+00 -3.095951461e+00 -3.889652529e+00 -3.889652529e+00 2.62 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