# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ti # implementation = 2004--Zhou-X-W--Ti--LAMMPS--ipr2 # composition = Ti # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 9.719188415e+02 nan 0.82 nan nan nan nan nan nan nan nan 8.820095093e+02 nan 0.84 nan nan nan nan nan nan nan nan 8.013335421e+02 nan 0.86 nan nan nan nan nan 6.291254653e+02 nan nan 7.288065458e+02 nan 0.88 nan nan nan nan nan 5.734027764e+02 nan nan 6.634867453e+02 nan 0.90 nan nan nan nan nan 5.231517822e+02 nan nan 6.045613432e+02 nan 0.92 nan nan nan nan nan 4.777630986e+02 nan nan 5.513301060e+02 nan 0.94 nan nan nan nan nan 4.367053081e+02 nan nan 5.031784440e+02 nan 0.96 nan nan nan nan nan 3.995144094e+02 nan nan 4.595650780e+02 nan 0.98 nan nan nan 9.838082461e+02 9.838256109e+02 3.657855875e+02 nan nan 4.200131121e+02 6.251877943e+02 1.00 nan 5.623469896e+02 nan 9.074498807e+02 9.074668113e+02 3.351558808e+02 nan nan 3.841016690e+02 5.741558789e+02 1.02 nan 5.159709346e+02 nan 8.375904414e+02 8.376083771e+02 3.073022937e+02 5.328191404e+02 nan 3.514563349e+02 5.276133130e+02 1.04 nan 4.736515515e+02 nan 7.736006497e+02 7.736202186e+02 2.819428802e+02 4.896782313e+02 nan 3.217448728e+02 4.851193149e+02 1.06 nan 4.349930422e+02 nan 7.149204658e+02 7.149410458e+02 2.588285427e+02 4.502500685e+02 nan 2.946740739e+02 4.462850952e+02 1.08 nan 3.996455915e+02 nan 6.610490860e+02 6.610682337e+02 2.377398104e+02 4.141806544e+02 nan 2.699858967e+02 4.107641155e+02 1.10 nan 3.672963713e+02 nan 6.115422511e+02 6.115578424e+02 2.184803976e+02 3.811568859e+02 nan 2.474525465e+02 3.782389212e+02 1.12 5.659922560e+02 3.376674096e+02 5.001185834e+02 5.660043086e+02 5.660160337e+02 2.008731365e+02 3.508973600e+02 5.197162061e+02 2.268698959e+02 3.484275631e+02 1.14 5.240760487e+02 3.105090679e+02 4.623466589e+02 5.240791392e+02 5.240883279e+02 1.847590973e+02 3.231482489e+02 4.807033613e+02 2.080558077e+02 3.210780548e+02 1.16 4.854474861e+02 2.855965281e+02 4.275737651e+02 4.854465320e+02 4.854549536e+02 1.699991299e+02 2.976813863e+02 4.447735225e+02 1.908458282e+02 2.959646303e+02 1.18 4.498172920e+02 2.627283459e+02 3.955356003e+02 4.498196952e+02 4.498296034e+02 1.564665691e+02 2.742899562e+02 4.116573300e+02 1.750918913e+02 2.728850232e+02 1.20 4.169270795e+02 2.417212661e+02 3.659959462e+02 4.169390807e+02 4.169518054e+02 1.440494690e+02 2.527863708e+02 3.811144181e+02 1.606609577e+02 2.516617212e+02 1.22 3.865491667e+02 2.224133684e+02 3.387399144e+02 3.865715983e+02 3.865875238e+02 1.326465967e+02 2.330026044e+02 3.529286065e+02 1.474332650e+02 2.321353196e+02 1.24 3.584757873e+02 2.046568628e+02 3.135756421e+02 3.585043423e+02 3.585228667e+02 1.221683430e+02 2.147896364e+02 3.269024146e+02 1.353009753e+02 2.141610628e+02 1.26 3.325165791e+02 1.883208243e+02 2.903300252e+02 3.325453056e+02 3.325649788e+02 1.125355496e+02 1.980150785e+02 3.028553371e+02 1.241673213e+02 1.976078254e+02 1.28 3.084994841e+02 1.732834745e+02 2.688481357e+02 3.085227994e+02 3.085413923e+02 1.036759500e+02 1.825597999e+02 2.806234846e+02 1.139448832e+02 1.823536535e+02 1.30 2.862649317e+02 1.594353309e+02 2.489891797e+02 2.862798790e+02 2.862955565e+02 9.552371658e+01 1.683138444e+02 2.600580767e+02 1.045540753e+02 1.682873676e+02 1.32 2.656696490e+02 1.466760814e+02 2.306224258e+02 2.656754760e+02 2.656871349e+02 8.801804472e+01 1.551769950e+02 2.410235217e+02 9.592238902e+01 1.553084939e+02 1.34 2.465802864e+02 1.349141856e+02 2.136239320e+02 2.465793939e+02 2.465869519e+02 8.110141471e+01 1.430564370e+02 2.233955396e+02 8.798379057e+01 1.433278568e+02 1.36 2.288770736e+02 1.240673925e+02 1.978812053e+02 2.288731448e+02 2.288773973e+02 7.472071476e+01 1.318686949e+02 2.070614976e+02 8.067974474e+01 1.322639315e+02 1.38 2.124508514e+02 1.140613963e+02 1.832937748e+02 2.124468157e+02 2.124486162e+02 6.882959993e+01 1.215382321e+02 1.919187408e+02 7.395710776e+01 1.220425133e+02 1.40 1.972019648e+02 1.048287698e+02 1.697691579e+02 1.972004334e+02 1.972011142e+02 6.338687463e+01 1.119963246e+02 1.778747628e+02 6.776811796e+01 1.125951155e+02 1.42 1.830404328e+02 9.630776793e+01 1.572245537e+02 1.830428630e+02 1.830439670e+02 5.835577202e+01 1.031801645e+02 1.648442413e+02 6.206949978e+01 1.038582184e+02 1.44 1.698849537e+02 8.844100338e+01 1.455846614e+02 1.698916523e+02 1.698945221e+02 5.370351727e+01 9.503096656e+01 1.527510625e+02 5.682073953e+01 9.577560236e+01 1.46 1.576597023e+02 8.117655195e+01 1.347812940e+02 1.576707610e+02 1.576764940e+02 4.940019661e+01 8.749520896e+01 1.415246668e+02 5.198488484e+01 8.829532424e+01 1.48 1.462967504e+02 7.446712766e+01 1.247537687e+02 1.463111946e+02 1.463200968e+02 4.541924210e+01 8.052377527e+01 1.311003330e+02 4.752741724e+01 8.137247441e+01 1.50 1.357320074e+02 6.826865949e+01 1.154439365e+02 1.357486578e+02 1.357603648e+02 4.173525463e+01 7.407276315e+01 1.214188403e+02 4.341758800e+01 7.496505201e+01 1.52 1.259070761e+02 6.254067126e+01 1.068007568e+02 1.259244853e+02 1.259380693e+02 3.832675596e+01 6.810241050e+01 1.124246470e+02 3.962667009e+01 6.903487512e+01 1.54 1.167664657e+02 5.724739346e+01 9.877352552e+01 1.167837202e+02 1.167980667e+02 3.517161599e+01 6.257711499e+01 1.040668681e+02 3.612952469e+01 6.354514975e+01 1.56 1.082616797e+02 5.235607463e+01 9.131688583e+01 1.082770319e+02 1.082910336e+02 3.225093021e+01 5.746352547e+01 9.629885136e+01 3.290272573e+01 5.846186180e+01 1.58 1.003469442e+02 4.783666788e+01 8.438865696e+01 1.003590300e+02 1.003717098e+02 2.954620440e+01 5.273049537e+01 8.907768027e+01 2.992504786e+01 5.375205014e+01 1.60 9.298083161e+01 4.365997129e+01 7.795004459e+01 9.298806069e+01 9.299863053e+01 2.704040073e+01 4.834900321e+01 8.236335538e+01 2.717669375e+01 4.938678903e+01 1.62 8.612274086e+01 3.979970157e+01 7.196521825e+01 8.612510819e+01 8.613320520e+01 2.471724043e+01 4.429230163e+01 7.611900502e+01 2.463996150e+01 4.533835268e+01 1.64 7.973618385e+01 3.623162084e+01 6.640243231e+01 7.973473797e+01 7.974024899e+01 2.256275533e+01 4.053546560e+01 7.031040553e+01 2.229858059e+01 4.158326952e+01 1.66 7.378715871e+01 3.293362842e+01 6.123174420e+01 7.378362969e+01 7.378683257e+01 2.056419317e+01 3.705581484e+01 6.490646452e+01 2.013718988e+01 3.809984254e+01 1.68 6.824457874e+01 2.988573714e+01 5.642488002e+01 6.824078492e+01 6.824187187e+01 1.870983023e+01 3.383195163e+01 5.987852543e+01 1.814155006e+01 3.486829239e+01 1.70 6.308075256e+01 2.706831806e+01 5.195526303e+01 6.307761805e+01 6.307700233e+01 1.698897020e+01 3.084450649e+01 5.519981481e+01 1.629895589e+01 3.187065350e+01 1.72 5.826864417e+01 2.446421056e+01 4.779812043e+01 5.826734612e+01 5.826561760e+01 1.539154008e+01 2.807574600e+01 5.084573336e+01 1.459725347e+01 2.909026507e+01 1.74 5.378468514e+01 2.205680342e+01 4.393028561e+01 5.378510906e+01 5.378262932e+01 1.390936330e+01 2.550949841e+01 4.679339586e+01 1.302559189e+01 2.651160386e+01 1.76 4.960625375e+01 1.983080443e+01 4.033097053e+01 4.960812431e+01 4.960534108e+01 1.253434553e+01 2.313129337e+01 4.302187351e+01 1.157393336e+01 2.412055654e+01 1.78 4.571228696e+01 1.777240376e+01 3.698186009e+01 4.571545245e+01 4.571286030e+01 1.125882537e+01 2.092787119e+01 3.951130732e+01 1.023312382e+01 2.190259489e+01 1.80 4.208323995e+01 1.586943357e+01 3.386612240e+01 4.208732286e+01 4.208547081e+01 1.007587654e+01 1.888666852e+01 3.624399499e+01 8.995616647e+00 1.984578127e+01 1.82 3.870171901e+01 1.411059952e+01 3.096745794e+01 3.870609093e+01 3.870546715e+01 8.978421828e+00 1.699628088e+01 3.320334457e+01 7.854518542e+00 1.793866970e+01 1.84 3.554918427e+01 1.248562500e+01 2.827157751e+01 3.555417414e+01 3.555530377e+01 7.960859610e+00 1.524571955e+01 3.037300399e+01 6.802604589e+00 1.616982416e+01 1.86 3.261110260e+01 1.098532144e+01 2.576485266e+01 3.261633642e+01 3.261942669e+01 7.017751475e+00 1.362454577e+01 2.773895583e+01 5.833007955e+00 1.452950322e+01 1.88 2.987289859e+01 9.600700966e+00 2.343454484e+01 2.987807940e+01 2.988303710e+01 6.144089894e+00 1.212338219e+01 2.528772735e+01 4.939577979e+00 1.300833437e+01 1.90 2.732127775e+01 8.323273021e+00 2.126890475e+01 2.732580541e+01 2.733219344e+01 5.335177062e+00 1.073351180e+01 2.300636416e+01 4.116875950e+00 1.159777150e+01 1.92 2.494317064e+01 7.144789239e+00 1.925590295e+01 2.494693512e+01 2.495425474e+01 4.586532959e+00 9.446629755e+00 2.088338407e+01 3.359782145e+00 1.028969858e+01 1.94 2.272710663e+01 6.057955092e+00 1.738539438e+01 2.273016475e+01 2.273784107e+01 3.894023044e+00 8.255093332e+00 1.890804487e+01 2.663578978e+00 9.076812324e+00 1.96 2.066202003e+01 5.056272765e+00 1.564641946e+01 2.066447504e+01 2.067193267e+01 3.253190895e+00 7.152235657e+00 1.707005564e+01 2.023593752e+00 7.952268649e+00 1.98 1.873787096e+01 4.134374036e+00 1.402996453e+01 1.874000001e+01 1.874683246e+01 2.660480588e+00 6.132537773e+00 1.536023058e+01 1.435835703e+00 6.910965576e+00 2.00 1.694468462e+01 3.286678392e+00 1.252735089e+01 1.694705747e+01 1.695305454e+01 2.112389446e+00 5.190639495e+00 1.376996887e+01 8.964031942e-01 5.946756594e+00 2.02 1.527418816e+01 2.507974069e+00 1.113075169e+01 1.527710082e+01 1.528210436e+01 1.605780242e+00 4.320926026e+00 1.229153111e+01 4.017405157e-01 5.054550902e+00 2.04 1.371843610e+01 1.793302916e+00 9.832639368e+00 1.372190673e+01 1.372582903e+01 1.137364001e+00 3.518255370e+00 1.091761970e+01 -5.154313233e-02 4.229301523e+00 2.06 1.227005467e+01 1.137980751e+00 8.626342377e+00 1.227397865e+01 1.227678703e+01 7.043780855e-01 2.777610267e+00 9.641451065e+00 -4.664701464e-01 3.466292313e+00 2.08 1.092237259e+01 5.375672106e-01 7.505508561e+00 1.092620663e+01 1.092791270e+01 3.040732487e-01 2.094729271e+00 8.456535542e+00 -8.458545431e-01 2.761330095e+00 2.10 9.668436329e+00 -1.213879088e-02 6.464287688e+00 9.671945240e+00 9.672591820e+00 -6.605144439e-02 1.465466311e+00 7.356450404e+00 -1.192144674e+00 2.109806486e+00 2.12 8.502504226e+00 -5.150986368e-01 5.497362278e+00 8.505382215e+00 8.505127429e+00 -4.081870164e-01 8.863306502e-01 6.335495897e+00 -1.507852393e+00 1.508293762e+00 2.14 7.418819909e+00 -9.748854061e-01 4.600550855e+00 7.420568831e+00 7.419353948e+00 -7.242149295e-01 3.535283743e-01 5.388076156e+00 -1.795207989e+00 9.533601717e-01 2.16 6.411858416e+00 -1.395247772e+00 3.770135461e+00 6.412204259e+00 6.410133342e+00 -1.015763130e+00 -1.359967466e-01 4.509435495e+00 -2.056417293e+00 4.418721274e-01 2.18 5.476262310e+00 -1.779281751e+00 3.002019147e+00 5.475067585e+00 5.472275207e+00 -1.284280447e+00 -5.851984623e-01 3.695346690e+00 -2.293584530e+00 -2.905431150e-02 2.20 4.607681745e+00 -2.129693629e+00 2.292575135e+00 4.604857566e+00 4.601465712e+00 -1.530958998e+00 -9.968595305e-01 2.940806645e+00 -2.508616943e+00 -4.618551014e-01 2.22 3.801221659e+00 -2.449143675e+00 1.637492523e+00 3.797226456e+00 3.793522322e+00 -1.757384732e+00 -1.373634815e+00 2.241691422e+00 -2.703454528e+00 -8.595925988e-01 2.24 3.052691017e+00 -2.739755761e+00 1.033489145e+00 3.047964230e+00 3.044196460e+00 -1.964568035e+00 -1.718089838e+00 1.594241612e+00 -2.879609071e+00 -1.224260325e+00 2.26 2.357952886e+00 -3.003494307e+00 4.769880981e-01 2.353028754e+00 2.349444580e+00 -2.153705668e+00 -2.032388425e+00 9.950187066e-01 -3.038494012e+00 -1.558071120e+00 2.28 1.713355015e+00 -3.242134864e+00 -3.548447987e-02 1.708859867e+00 1.705678324e+00 -2.325986609e+00 -2.318989877e+00 4.409023217e-01 -3.181304080e+00 -1.863110976e+00 2.30 1.115659388e+00 -3.457313444e+00 -5.072493135e-01 1.111877554e+00 1.109278712e+00 -2.482616522e+00 -2.579772397e+00 -7.098609165e-02 -3.309268598e+00 -2.141361188e+00 2.32 5.619977752e-01 -3.650427898e+00 -9.411676897e-01 5.592021748e-01 5.573009357e-01 -2.624697994e+00 -2.816781248e+00 -5.432979851e-01 -3.423326024e+00 -2.394593120e+00 2.34 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