# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Ni-Pt # implementation = 2017--Kim-J-S--Ni-Pt--LAMMPS--ipr1 # composition = NiPt # 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 5.511182819e+02 5.511182819e+02 nan nan 0.74 nan nan nan nan 5.155993722e+02 5.155993722e+02 nan nan 0.76 nan nan nan nan 4.822414012e+02 4.822414012e+02 nan nan 0.78 nan nan nan nan 4.509179257e+02 4.509179257e+02 nan nan 0.80 nan nan nan nan 4.215096733e+02 4.215096733e+02 nan nan 0.82 nan nan nan nan 3.939041468e+02 3.939041468e+02 nan nan 0.84 5.819896229e+02 5.819896229e+02 nan nan 3.679952495e+02 3.679952495e+02 nan nan 0.86 5.436179088e+02 5.436179088e+02 nan nan 3.436829313e+02 3.436829313e+02 nan nan 0.88 5.076375152e+02 5.076375152e+02 nan nan 3.208728530e+02 3.208728530e+02 nan nan 0.90 4.739043565e+02 4.739043565e+02 nan nan 2.994760697e+02 2.994760697e+02 nan nan 0.92 4.422828275e+02 4.422828275e+02 7.835121286e+02 7.835121286e+02 2.794087308e+02 2.794087308e+02 nan nan 0.94 4.126453124e+02 4.126453124e+02 7.297981992e+02 7.297981992e+02 2.605917964e+02 2.605917964e+02 1.055791016e+03 1.055791016e+03 0.96 3.848717224e+02 3.848717224e+02 6.795991250e+02 6.795991250e+02 2.429507689e+02 2.429507689e+02 9.836035962e+02 9.836035962e+02 0.98 3.588490591e+02 3.588490591e+02 6.326911825e+02 6.326911825e+02 2.264154398e+02 2.264154398e+02 9.161235768e+02 9.161235768e+02 1.00 3.344710037e+02 3.344710037e+02 5.888646101e+02 5.888646101e+02 2.109196492e+02 2.109196492e+02 8.530536241e+02 8.530536241e+02 1.02 3.116375290e+02 3.116375290e+02 5.479227495e+02 5.479227495e+02 1.964010595e+02 1.964010595e+02 7.941147136e+02 7.941147136e+02 1.04 2.902545343e+02 2.902545343e+02 5.096812399e+02 5.096812399e+02 1.828009409e+02 1.828009409e+02 7.390450269e+02 7.390450269e+02 1.06 2.702335004e+02 2.702335004e+02 4.739672609e+02 4.739672609e+02 1.700639688e+02 1.700639688e+02 6.875989140e+02 6.875989140e+02 1.08 2.514911653e+02 2.514911653e+02 4.406188213e+02 4.406188213e+02 1.581380317e+02 1.581380317e+02 6.395459159e+02 6.395459159e+02 1.10 2.339492182e+02 2.339492182e+02 4.094840917e+02 4.094840917e+02 1.469740509e+02 1.469740509e+02 5.946698467e+02 5.946698467e+02 1.12 2.175340103e+02 2.175340103e+02 3.804207769e+02 3.804207769e+02 1.365258087e+02 1.365258087e+02 5.527679284e+02 5.527679284e+02 1.14 2.021762838e+02 2.021762838e+02 3.532955277e+02 3.532955277e+02 1.267497867e+02 1.267497867e+02 5.136499783e+02 5.136499783e+02 1.16 1.878109148e+02 1.878109148e+02 3.279833874e+02 3.279833874e+02 1.176050135e+02 1.176050135e+02 4.771376448e+02 4.771376448e+02 1.18 1.743766721e+02 1.743766721e+02 3.043672726e+02 3.043672726e+02 1.090529196e+02 1.090529196e+02 4.430636874e+02 4.430636874e+02 1.20 1.618159895e+02 1.618159895e+02 2.823374862e+02 2.823374862e+02 1.010572012e+02 1.010572012e+02 4.112713012e+02 4.112713012e+02 1.22 1.500747513e+02 1.500747513e+02 2.617912590e+02 2.617912590e+02 9.358369128e+01 9.358369128e+01 3.816134808e+02 3.816134808e+02 1.24 1.391020898e+02 1.391020898e+02 2.426323204e+02 2.426323204e+02 8.660023798e+01 8.660023798e+01 3.539524219e+02 3.539524219e+02 1.26 1.288501952e+02 1.288501952e+02 2.247704944e+02 2.247704944e+02 8.007658922e+01 8.007658922e+01 3.281589596e+02 3.281589596e+02 1.28 1.192741358e+02 1.192741358e+02 2.081213217e+02 2.081213217e+02 7.398428429e+01 7.398428429e+01 3.041120394e+02 3.041120394e+02 1.30 1.103316886e+02 1.103316886e+02 1.926057031e+02 1.926057031e+02 6.829655115e+01 6.829655115e+01 2.816982209e+02 2.816982209e+02 1.32 1.019831804e+02 1.019831804e+02 1.781495666e+02 1.781495666e+02 6.298820954e+01 6.298820954e+01 2.608112100e+02 2.608112100e+02 1.34 9.419133724e+01 9.419133724e+01 1.646835534e+02 1.646835534e+02 5.803557951e+01 5.803557951e+01 2.413514203e+02 2.413514203e+02 1.36 8.692114292e+01 8.692114292e+01 1.521427244e+02 1.521427244e+02 5.341639498e+01 5.341639498e+01 2.232255605e+02 2.232255605e+02 1.38 8.013970583e+01 8.013970583e+01 1.404662838e+02 1.404662838e+02 4.910972224e+01 4.910972224e+01 2.063462461e+02 2.063462461e+02 1.40 7.381613324e+01 7.381613324e+01 1.295973204e+02 1.295973204e+02 4.509588290e+01 4.509588290e+01 1.906316357e+02 1.906316357e+02 1.42 6.792141304e+01 6.792141304e+01 1.194825642e+02 1.194825642e+02 4.135638126e+01 4.135638126e+01 1.760050877e+02 1.760050877e+02 1.44 6.242830228e+01 6.242830228e+01 1.100721584e+02 1.100721584e+02 3.787383572e+01 3.787383572e+01 1.623948393e+02 1.623948393e+02 1.46 5.731122221e+01 5.731122221e+01 1.013194454e+02 1.013194454e+02 3.463191403e+01 3.463191403e+01 1.497337039e+02 1.497337039e+02 1.48 5.254615941e+01 5.254615941e+01 9.318076583e+01 9.318076583e+01 3.161527220e+01 3.161527220e+01 1.379587868e+02 1.379587868e+02 1.50 4.811057266e+01 4.811057266e+01 8.561527028e+01 8.561527028e+01 2.880949690e+01 2.880949690e+01 1.270112192e+02 1.270112192e+02 1.52 4.398330527e+01 4.398330527e+01 7.858474227e+01 7.858474227e+01 2.620105108e+01 2.620105108e+01 1.168359068e+02 1.168359068e+02 1.54 4.014450251e+01 4.014450251e+01 7.205343246e+01 7.205343246e+01 2.377722265e+01 2.377722265e+01 1.073812949e+02 1.073812949e+02 1.56 3.657553379e+01 3.657553379e+01 6.598790308e+01 6.598790308e+01 2.152607610e+01 2.152607610e+01 9.859914743e+01 9.859914743e+01 1.58 3.325891951e+01 3.325891951e+01 6.035688187e+01 6.035688187e+01 1.943640689e+01 1.943640689e+01 9.044433923e+01 9.044433923e+01 1.60 3.017826208e+01 3.017826208e+01 5.513112522e+01 5.513112522e+01 1.749769839e+01 1.749769839e+01 8.287466123e+01 8.287466123e+01 1.62 2.731818101e+01 2.731818101e+01 5.028328976e+01 5.028328976e+01 1.570008127e+01 1.570008127e+01 7.585063756e+01 7.585063756e+01 1.64 2.466425184e+01 2.466425184e+01 4.578781183e+01 4.578781183e+01 1.403429530e+01 1.403429530e+01 6.933535367e+01 6.933535367e+01 1.66 2.220294859e+01 2.220294859e+01 4.162079462e+01 4.162079462e+01 1.249165319e+01 1.249165319e+01 6.329429520e+01 6.329429520e+01 1.68 1.992158964e+01 1.992158964e+01 3.775990220e+01 3.775990220e+01 1.106400664e+01 1.106400664e+01 5.769519655e+01 5.769519655e+01 1.70 1.780828677e+01 1.780828677e+01 3.418426018e+01 3.418426018e+01 9.743714248e+00 9.743714248e+00 5.250789892e+01 5.250789892e+01 1.72 1.585189716e+01 1.585189716e+01 3.087436263e+01 3.087436263e+01 8.523611315e+00 8.523611315e+00 4.770421694e+01 4.770421694e+01 1.74 1.404197832e+01 1.404197832e+01 2.781198470e+01 2.781198470e+01 7.396981348e+00 7.396981348e+00 4.325781363e+01 4.325781363e+01 1.76 1.236874557e+01 1.236874557e+01 2.498010083e+01 2.498010083e+01 6.357529241e+00 6.357529241e+00 3.914408302e+01 3.914408302e+01 1.78 1.082303209e+01 1.082303209e+01 2.236280797e+01 2.236280797e+01 5.399355991e+00 5.399355991e+00 3.534004002e+01 3.534004002e+01 1.80 9.396251324e+00 9.396251324e+00 1.994525365e+01 1.994525365e+01 4.516934881e+00 4.516934881e+00 3.182421720e+01 3.182421720e+01 1.82 8.080361588e+00 8.080361588e+00 1.771356856e+01 1.771356856e+01 3.705089048e+00 3.705089048e+00 2.857656780e+01 2.857656780e+01 1.84 6.867832817e+00 6.867832817e+00 1.565480340e+01 1.565480340e+01 2.958970347e+00 2.958970347e+00 2.557837496e+01 2.557837496e+01 1.86 5.751615246e+00 5.751615246e+00 1.375686962e+01 1.375686962e+01 2.274039457e+00 2.274039457e+00 2.281216642e+01 2.281216642e+01 1.88 4.725109974e+00 4.725109974e+00 1.200848394e+01 1.200848394e+01 1.646047138e+00 1.646047138e+00 2.026163465e+01 2.026163465e+01 1.90 3.782141272e+00 3.782141272e+00 1.039911637e+01 1.039911637e+01 1.071016589e+00 1.071016589e+00 1.791156190e+01 1.791156190e+01 1.92 2.916930547e+00 2.916930547e+00 8.918941477e+00 8.918941477e+00 5.452268410e-01 5.452268410e-01 1.574775000e+01 1.574775000e+01 1.94 2.124071857e+00 2.124071857e+00 7.558792742e+00 7.558792742e+00 6.519711881e-02 6.519711881e-02 1.375695445e+01 1.375695445e+01 1.96 1.398508891e+00 1.398508891e+00 6.310119827e+00 6.310119827e+00 -3.723278707e-01 -3.723278707e-01 1.192682274e+01 1.192682274e+01 1.98 7.355133239e-01 7.355133239e-01 5.164948513e+00 5.164948513e+00 -7.703917879e-01 -7.703917879e-01 1.024583650e+01 1.024583650e+01 2.00 1.306644751e-01 1.306644751e-01 4.115843191e+00 4.115843191e+00 -1.131839690e+00 -1.131839690e+00 8.703257283e+00 8.703257283e+00 2.02 -4.201698164e-01 -4.201698164e-01 3.155871738e+00 3.155871738e+00 -1.459330288e+00 -1.459330288e+00 7.289075798e+00 7.289075798e+00 2.04 -9.208511650e-01 -9.208511650e-01 2.278572619e+00 2.278572619e+00 -1.755347483e+00 -1.755347483e+00 5.993964298e+00 5.993964298e+00 2.06 -1.374987528e+00 -1.374987528e+00 1.477924085e+00 1.477924085e+00 -2.022211206e+00 -2.022211206e+00 4.809232020e+00 4.809232020e+00 2.08 -1.785949077e+00 -1.785949077e+00 7.483153350e-01 7.483153350e-01 -2.262087624e+00 -2.262087624e+00 3.726783427e+00 3.726783427e+00 2.10 -2.156883109e+00 -2.156883109e+00 8.451951421e-02 8.451951421e-02 -2.476998725e+00 -2.476998725e+00 2.739079110e+00 2.739079110e+00 2.12 -2.490728059e+00 -2.490728059e+00 -5.183315556e-01 -5.183315556e-01 -2.668831344e+00 -2.668831344e+00 1.839099168e+00 1.839099168e+00 2.14 -2.790226653e+00 -2.790226653e+00 -1.064771033e+00 -1.064771033e+00 -2.839345629e+00 -2.839345629e+00 1.020308928e+00 1.020308928e+00 2.16 -3.057938275e+00 -3.057938275e+00 -1.559019196e+00 -1.559019196e+00 -2.990183016e+00 -2.990183016e+00 2.766268374e-01 2.766268374e-01 2.18 -3.296250570e+00 -3.296250570e+00 -2.005004163e+00 -2.005004163e+00 -3.122873715e+00 -3.122873715e+00 -3.976055722e-01 -3.976055722e-01 2.20 -3.507390346e+00 -3.507390346e+00 -2.406381273e+00 -2.406381273e+00 -3.238843738e+00 -3.238843738e+00 -1.007651811e+00 -1.007651811e+00 2.22 -3.693433808e+00 -3.693433808e+00 -2.766551230e+00 -2.766551230e+00 -3.339421516e+00 -3.339421516e+00 -1.558406743e+00 -1.558406743e+00 2.24 -3.856316167e+00 -3.856316167e+00 -3.088677068e+00 -3.088677068e+00 -3.425844102e+00 -3.425844102e+00 -2.054421214e+00 -2.054421214e+00 2.26 -3.997840657e+00 -3.997840657e+00 -3.375700019e+00 -3.375700019e+00 -3.499263000e+00 -3.499263000e+00 -2.499925088e+00 -2.499925088e+00 2.28 -4.119687001e+00 -4.119687001e+00 -3.630354367e+00 -3.630354367e+00 -3.560749639e+00 -3.560749639e+00 -2.898848797e+00 -2.898848797e+00 2.30 -4.223419356e+00 -4.223419356e+00 -3.855181323e+00 -3.855181323e+00 -3.611300515e+00 -3.611300515e+00 -3.254843499e+00 -3.254843499e+00 2.32 -4.310493764e+00 -4.310493764e+00 -4.052542008e+00 -4.052542008e+00 -3.651842007e+00 -3.651842007e+00 -3.571299924e+00 -3.571299924e+00 2.34 -4.382265149e+00 -4.382265149e+00 -4.224629594e+00 -4.224629594e+00 -3.683234911e+00 -3.683234911e+00 -3.851366001e+00 -3.851366001e+00 2.36 -4.439993872e+00 -4.439993872e+00 -4.373480646e+00 -4.373480646e+00 -3.706278680e+00 -3.706278680e+00 -4.097963336e+00 -4.097963336e+00 2.38 -4.484851890e+00 -4.484851890e+00 -4.500985730e+00 -4.500985730e+00 -3.721715412e+00 -3.721715412e+00 -4.313802614e+00 -4.313802614e+00 2.40 -4.517928520e+00 -4.517928520e+00 -4.608899327e+00 -4.608899327e+00 -3.730233583e+00 -3.730233583e+00 -4.501397993e+00 -4.501397993e+00 2.42 -4.540235854e+00 -4.540235854e+00 -4.698849092e+00 -4.698849092e+00 -3.732471550e+00 -3.732471550e+00 -4.663080557e+00 -4.663080557e+00 2.44 -4.552713830e+00 -4.552713830e+00 -4.772344513e+00 -4.772344513e+00 -3.729020838e+00 -3.729020838e+00 -4.801010882e+00 -4.801010882e+00 2.46 -4.556234987e+00 -4.556234987e+00 -4.830784996e+00 -4.830784996e+00 -3.720429210e+00 -3.720429210e+00 -4.917190780e+00 -4.917190780e+00 2.48 -4.551608921e+00 -4.551608921e+00 -4.875467418e+00 -4.875467418e+00 -3.707203559e+00 -3.707203559e+00 -5.013474263e+00 -5.013474263e+00 2.50 -4.539586460e+00 -4.539586460e+00 -4.907593180e+00 -4.907593180e+00 -3.689812601e+00 -3.689812601e+00 -5.091577782e+00 -5.091577782e+00 2.52 -4.520863579e+00 -4.520863579e+00 -4.928274800e+00 -4.928274800e+00 -3.668689409e+00 -3.668689409e+00 -5.153089792e+00 -5.153089792e+00 2.54 -4.496085066e+00 -4.496085066e+00 -4.938542059e+00 -4.938542059e+00 -3.644233777e+00 -3.644233777e+00 -5.199479674e+00 -5.199479674e+00 2.56 -4.465847949e+00 -4.465847949e+00 -4.939347747e+00 -4.939347747e+00 -3.616814438e+00 -3.616814438e+00 -5.232106070e+00 -5.232106070e+00 2.58 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