# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pt-C # implementation = 2020--Jeong-G-U--Pt-C--LAMMPS--ipr1 # composition = CPt # 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 1.756093073e+03 1.756093073e+03 nan nan 0.74 nan nan nan nan 1.598124682e+03 1.598124682e+03 nan nan 0.76 nan nan nan nan 1.454329250e+03 1.454329250e+03 nan nan 0.78 nan nan nan nan 1.323394054e+03 1.323394054e+03 nan nan 0.80 nan nan nan nan 1.204135191e+03 1.204135191e+03 nan nan 0.82 nan nan nan nan 1.095484054e+03 1.095484054e+03 nan nan 0.84 1.471168667e+03 1.471168667e+03 nan nan 9.964753056e+02 9.964753056e+02 nan nan 0.86 1.341354534e+03 1.341354534e+03 nan nan 9.062361683e+02 9.062361683e+02 nan nan 0.88 1.222595269e+03 1.222595269e+03 nan nan 8.239769067e+02 8.239769067e+02 nan nan 0.90 1.113969902e+03 1.113969902e+03 nan nan 7.489823459e+02 7.489823459e+02 nan nan 0.92 1.014633193e+03 1.014633193e+03 1.682317007e+03 1.682317007e+03 6.806043206e+02 6.806043206e+02 nan nan 0.94 9.238094139e+02 9.238094139e+02 1.541279219e+03 1.541279219e+03 6.182549454e+02 6.182549454e+02 1.670747877e+03 1.670747877e+03 0.96 8.407866491e+02 8.407866491e+02 1.411510742e+03 1.411510742e+03 5.614006131e+02 5.614006131e+02 1.535240466e+03 1.535240466e+03 0.98 7.649115735e+02 7.649115735e+02 1.292151517e+03 1.292151517e+03 5.095566379e+02 5.095566379e+02 1.410268762e+03 1.410268762e+03 1.00 6.955846599e+02 6.955846599e+02 1.182403719e+03 1.182403719e+03 4.622824704e+02 4.622824704e+02 1.295046150e+03 1.295046150e+03 1.02 6.322557831e+02 6.322557831e+02 1.081527551e+03 1.081527551e+03 4.191774192e+02 4.191774192e+02 1.188841959e+03 1.188841959e+03 1.04 5.744201857e+02 5.744201857e+02 9.888372946e+02 9.888372946e+02 3.798768220e+02 3.798768220e+02 1.090977726e+03 1.090977726e+03 1.06 5.216147754e+02 5.216147754e+02 9.036976056e+02 9.036976056e+02 3.440486150e+02 3.440486150e+02 1.000823701e+03 1.000823701e+03 1.08 4.734147247e+02 4.734147247e+02 8.255200469e+02 8.255200469e+02 3.113904029e+02 3.113904029e+02 9.177955580e+02 9.177955580e+02 1.10 4.294303496e+02 4.294303496e+02 7.537598380e+02 7.537598380e+02 2.816272295e+02 2.816272295e+02 8.413513109e+02 8.413513109e+02 1.12 3.893042411e+02 3.893042411e+02 6.879128121e+02 6.879128121e+02 2.545082772e+02 2.545082772e+02 7.709884240e+02 7.709884240e+02 1.14 3.527086313e+02 3.527086313e+02 6.275125680e+02 6.275125680e+02 2.298043998e+02 2.298043998e+02 7.062411025e+02 7.062411025e+02 1.16 3.193429727e+02 3.193429727e+02 5.721278065e+02 5.721278065e+02 2.073062177e+02 2.073062177e+02 6.466777546e+02 6.466777546e+02 1.18 2.889317159e+02 2.889317159e+02 5.213598390e+02 5.213598390e+02 1.868223868e+02 1.868223868e+02 5.918986158e+02 5.918986158e+02 1.20 2.612223944e+02 2.612223944e+02 4.748402603e+02 4.748402603e+02 1.681780251e+02 1.681780251e+02 5.415335248e+02 5.415335248e+02 1.22 2.359837759e+02 2.359837759e+02 4.322287738e+02 4.322287738e+02 1.512132799e+02 1.512132799e+02 4.952398434e+02 4.952398434e+02 1.24 2.130038719e+02 2.130038719e+02 3.932111621e+02 3.932111621e+02 1.357820261e+02 1.357820261e+02 4.527005127e+02 4.527005127e+02 1.26 1.920883547e+02 1.920883547e+02 3.574973930e+02 3.574973930e+02 1.217506790e+02 1.217506790e+02 4.136222357e+02 4.136222357e+02 1.28 1.730591262e+02 1.730591262e+02 3.248198534e+02 3.248198534e+02 1.089971153e+02 1.089971153e+02 3.777337812e+02 3.777337812e+02 1.30 1.557529996e+02 1.557529996e+02 2.949317031e+02 2.949317031e+02 9.740968884e+01 9.740968884e+01 3.447843997e+02 3.447843997e+02 1.32 1.400204845e+02 1.400204845e+02 2.676053416e+02 2.676053416e+02 8.688633486e+01 8.688633486e+01 3.145423462e+02 3.145423462e+02 1.34 1.257246681e+02 1.257246681e+02 2.426309799e+02 2.426309799e+02 7.733375344e+01 7.733375344e+01 2.867935027e+02 2.867935027e+02 1.36 1.127401861e+02 1.127401861e+02 2.198153127e+02 2.198153127e+02 6.866666555e+01 6.866666555e+01 2.613400942e+02 2.613400942e+02 1.38 1.009522742e+02 1.009522742e+02 1.989802820e+02 1.989802820e+02 6.080713503e+01 6.080713503e+01 2.379994929e+02 2.379994929e+02 1.40 9.025589642e+01 9.025589642e+01 1.799619290e+02 1.799619290e+02 5.368395061e+01 5.368395061e+01 2.166031049e+02 2.166031049e+02 1.42 8.055494282e+01 8.055494282e+01 1.626093263e+02 1.626093263e+02 4.723206260e+01 4.723206260e+01 1.969953341e+02 1.969953341e+02 1.44 7.176149198e+01 7.176149198e+01 1.467835876e+02 1.467835876e+02 4.139206918e+01 4.139206918e+01 1.790326182e+02 1.790326182e+02 1.46 6.379513296e+01 6.379513296e+01 1.323569470e+02 1.323569470e+02 3.610974766e+01 3.610974766e+01 1.625825332e+02 1.625825332e+02 1.48 5.658234220e+01 5.658234220e+01 1.192119063e+02 1.192119063e+02 3.133562625e+01 3.133562625e+01 1.475229604e+02 1.475229604e+02 1.50 5.005591118e+01 5.005591118e+01 1.072404429e+02 1.072404429e+02 2.702459211e+01 2.702459211e+01 1.337413133e+02 1.337413133e+02 1.52 4.415442077e+01 4.415442077e+01 9.634327697e+01 9.634327697e+01 2.313553159e+01 2.313553159e+01 1.211338194e+02 1.211338194e+02 1.54 3.882175862e+01 3.882175862e+01 8.642919138e+01 8.642919138e+01 1.963099855e+01 1.963099855e+01 1.096048534e+02 1.096048534e+02 1.56 3.400667632e+01 3.400667632e+01 7.741440270e+01 7.741440270e+01 1.647690696e+01 1.647690696e+01 9.906631963e+01 9.906631963e+01 1.58 2.966238292e+01 2.966238292e+01 6.922197861e+01 6.922197861e+01 1.364224399e+01 1.364224399e+01 8.943707804e+01 8.943707804e+01 1.60 2.574617217e+01 2.574617217e+01 6.178129900e+01 6.178129900e+01 1.109880032e+01 1.109880032e+01 8.064241307e+01 8.064241307e+01 1.62 2.221908042e+01 2.221908042e+01 5.502755742e+01 5.502755742e+01 8.820914776e+00 8.820914776e+00 7.261354098e+01 7.261354098e+01 1.64 1.904557288e+01 1.904557288e+01 4.890130040e+01 4.890130040e+01 6.785231309e+00 6.785231309e+00 6.528715364e+01 6.528715364e+01 1.66 1.619325557e+01 1.619325557e+01 4.334800150e+01 4.334800150e+01 4.970467503e+00 4.970467503e+00 5.860499607e+01 5.860499607e+01 1.68 1.363261082e+01 1.363261082e+01 3.831766800e+01 3.831766800e+01 3.357194830e+00 3.357194830e+00 5.251347535e+01 5.251347535e+01 1.70 1.133675413e+01 1.133675413e+01 3.376447757e+01 3.376447757e+01 1.927632394e+00 1.927632394e+00 4.696329879e+01 4.696329879e+01 1.72 9.281210220e+00 9.281210220e+00 2.964644306e+01 2.964644306e+01 6.654568716e-01 6.654568716e-01 4.190913909e+01 4.190913909e+01 1.74 7.443706590e+00 7.443706590e+00 2.592510295e+01 2.592510295e+01 -4.443679499e-01 -4.443679499e-01 3.730932479e+01 3.730932479e+01 1.76 5.803982559e+00 5.803982559e+00 2.256523605e+01 2.256523605e+01 -1.415738736e+00 -1.415738736e+00 3.312555403e+01 3.312555403e+01 1.78 4.343612423e+00 4.343612423e+00 1.953459829e+01 1.953459829e+01 -2.261534808e+00 -2.261534808e+00 2.932262998e+01 2.932262998e+01 1.80 3.045841256e+00 3.045841256e+00 1.680368006e+01 1.680368006e+01 -2.993714131e+00 -2.993714131e+00 2.586821649e+01 2.586821649e+01 1.82 1.895432279e+00 1.895432279e+00 1.434548275e+01 1.434548275e+01 -3.623384289e+00 -3.623384289e+00 2.273261225e+01 2.273261225e+01 1.84 8.785250276e-01 8.785250276e-01 1.213531272e+01 1.213531272e+01 -4.160851755e+00 -4.160851755e+00 1.988854228e+01 1.988854228e+01 1.86 -1.749620869e-02 -1.749620869e-02 1.015059170e+01 1.015059170e+01 -4.615654505e+00 -4.615654505e+00 1.731096549e+01 1.731096549e+01 1.88 -8.041238252e-01 -8.041238252e-01 8.370682155e+00 8.370682155e+00 -4.996584039e+00 -4.996584039e+00 1.497689695e+01 1.497689695e+01 1.90 -1.491838185e+00 -1.491838185e+00 6.776726636e+00 6.776726636e+00 -5.311702965e+00 -5.311702965e+00 1.286524400e+01 1.286524400e+01 1.92 -2.090208536e+00 -2.090208536e+00 5.351499882e+00 5.351499882e+00 -5.568363578e+00 -5.568363578e+00 1.095665497e+01 1.095665497e+01 1.94 -2.607983339e+00 -2.607983339e+00 4.079272864e+00 4.079272864e+00 -5.773231428e+00 -5.773231428e+00 9.233379710e+00 9.233379710e+00 1.96 -3.053169932e+00 -3.053169932e+00 2.945687730e+00 2.945687730e+00 -5.932316157e+00 -5.932316157e+00 7.679140936e+00 7.679140936e+00 1.98 -3.433103698e+00 -3.433103698e+00 1.937642854e+00 1.937642854e+00 -6.051010084e+00 -6.051010084e+00 6.279015692e+00 6.279015692e+00 2.00 -3.754507280e+00 -3.754507280e+00 1.043187202e+00 1.043187202e+00 -6.134133519e+00 -6.134133519e+00 5.019326042e+00 5.019326042e+00 2.02 -4.023540749e+00 -4.023540749e+00 2.514232810e-01 2.514232810e-01 -6.185984707e+00 -6.185984707e+00 3.887538378e+00 3.887538378e+00 2.04 -4.245843029e+00 -4.245843029e+00 -4.475807029e-01 -4.475807029e-01 -6.210391122e+00 -6.210391122e+00 2.872171943e+00 2.872171943e+00 2.06 -4.426492507e+00 -4.426492507e+00 -1.062772007e+00 -1.062772007e+00 -6.210710403e+00 -6.210710403e+00 1.962814068e+00 1.962814068e+00 2.08 -4.570007357e+00 -4.570007357e+00 -1.602146975e+00 -1.602146975e+00 -6.189857976e+00 -6.189857976e+00 1.150082995e+00 1.150082995e+00 2.10 -4.680514641e+00 -4.680514641e+00 -2.073007730e+00 -2.073007730e+00 -6.150444798e+00 -6.150444798e+00 4.253677015e-01 4.253677015e-01 2.12 -4.761784761e+00 -4.761784761e+00 -2.482036025e+00 -2.482036025e+00 -6.094821261e+00 -6.094821261e+00 -2.192493791e-01 -2.192493791e-01 2.14 -4.817250844e+00 -4.817250844e+00 -2.835342864e+00 -2.835342864e+00 -6.025106196e+00 -6.025106196e+00 -7.910453204e-01 -7.910453204e-01 2.16 -4.850028743e+00 -4.850028743e+00 -3.138514296e+00 -3.138514296e+00 -5.943211428e+00 -5.943211428e+00 -1.296705755e+00 -1.296705755e+00 2.18 -4.862937856e+00 -4.862937856e+00 -3.396653671e+00 -3.396653671e+00 -5.850862539e+00 -5.850862539e+00 -1.742370306e+00 -1.742370306e+00 2.20 -4.858522697e+00 -4.858522697e+00 -3.614420634e+00 -3.614420634e+00 -5.749616603e+00 -5.749616603e+00 -2.133674648e+00 -2.133674648e+00 2.22 -4.839074872e+00 -4.839074872e+00 -3.796067085e+00 -3.796067085e+00 -5.640877582e+00 -5.640877582e+00 -2.475789446e+00 -2.475789446e+00 2.24 -4.806654990e+00 -4.806654990e+00 -3.945470340e+00 -3.945470340e+00 -5.525909930e+00 -5.525909930e+00 -2.773456391e+00 -2.773456391e+00 2.26 -4.763114015e+00 -4.763114015e+00 -4.066163692e+00 -4.066163692e+00 -5.405850805e+00 -5.405850805e+00 -3.031021541e+00 -3.031021541e+00 2.28 -4.710113546e+00 -4.710113546e+00 -4.161364576e+00 -4.161364576e+00 -5.281721141e+00 -5.281721141e+00 -3.252466151e+00 -3.252466151e+00 2.30 -4.649144670e+00 -4.649144670e+00 -4.234000514e+00 -4.234000514e+00 -5.154436111e+00 -5.154436111e+00 -3.441435194e+00 -3.441435194e+00 2.32 -4.581545126e+00 -4.581545126e+00 -4.286733000e+00 -4.286733000e+00 -5.027935363e+00 -5.027935363e+00 -3.601263706e+00 -3.601263706e+00 2.34 -4.508514697e+00 -4.508514697e+00 -4.321979492e+00 -4.321979492e+00 -4.919134151e+00 -4.919134151e+00 -3.735001147e+00 -3.735001147e+00 2.36 -4.431128849e+00 -4.431128849e+00 -4.341933639e+00 -4.341933639e+00 -4.789932207e+00 -4.789932207e+00 -3.845433891e+00 -3.845433891e+00 2.38 -4.350350755e+00 -4.350350755e+00 -4.348583885e+00 -4.348583885e+00 -4.649853527e+00 -4.649853527e+00 -3.935106002e+00 -3.935106002e+00 2.40 -4.267041886e+00 -4.267041886e+00 -4.343730572e+00 -4.343730572e+00 -4.510214369e+00 -4.510214369e+00 -4.006338402e+00 -4.006338402e+00 2.42 -4.181971367e+00 -4.181971367e+00 -4.329001647e+00 -4.329001647e+00 -4.371443130e+00 -4.371443130e+00 -4.061246553e+00 -4.061246553e+00 2.44 -4.095824310e+00 -4.095824310e+00 -4.305867087e+00 -4.305867087e+00 -4.233914995e+00 -4.233914995e+00 -4.101756770e+00 -4.101756770e+00 2.46 -4.009209261e+00 -4.009209261e+00 -4.275652133e+00 -4.275652133e+00 -4.097956886e+00 -4.097956886e+00 -4.129621245e+00 -4.129621245e+00 2.48 -3.922664922e+00 -3.922664922e+00 -4.239549423e+00 -4.239549423e+00 -3.963851991e+00 -3.963851991e+00 -4.146431887e+00 -4.146431887e+00 2.50 -3.836666229e+00 -3.836666229e+00 -4.198630107e+00 -4.198630107e+00 -3.831843913e+00 -3.831843913e+00 -4.153633063e+00 -4.153633063e+00 2.52 -3.751629868e+00 -3.751629868e+00 -4.153854021e+00 -4.153854021e+00 -3.702140479e+00 -3.702140479e+00 -4.152533310e+00 -4.152533310e+00 2.54 -3.667919289e+00 -3.667919289e+00 -4.106078992e+00 -4.106078992e+00 -3.574917212e+00 -3.574917212e+00 -4.144316102e+00 -4.144316102e+00 2.56 -3.585876231e+00 -3.585876231e+00 -4.056069333e+00 -4.056069333e+00 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