# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Zr-Ag # implementation = 2009--Kang-K-H--Zr-Ag--LAMMPS--ipr1 # composition = Zr # 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 2024-11-27 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 1.282148073e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.228797903e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.177403492e+02 nan nan 1.592544278e+02 nan 0.84 nan nan nan nan nan 1.127898069e+02 nan nan 1.520701500e+02 nan 0.86 nan nan nan nan nan 1.080217044e+02 nan nan 1.451752953e+02 nan 0.88 nan nan nan nan nan 1.034297942e+02 nan nan 1.385588212e+02 nan 0.90 nan 2.967185075e+02 nan nan nan 9.900803356e+01 nan nan 1.322100942e+02 1.626654265e+02 0.92 nan 2.830065923e+02 nan nan nan 9.475057770e+01 2.223595396e+02 nan 1.261188750e+02 1.559908158e+02 0.94 nan 2.698657338e+02 nan nan nan 9.065177380e+01 2.124264045e+02 nan 1.202753044e+02 1.495586914e+02 0.96 nan 2.572734632e+02 nan nan nan 8.670615472e+01 2.028924128e+02 nan 1.146698888e+02 1.433607918e+02 0.98 nan 2.452081652e+02 3.044173092e+02 nan nan 8.290843316e+01 1.937423484e+02 nan 1.092934875e+02 1.373891262e+02 1.00 nan 2.336490463e+02 2.914041783e+02 nan 2.792202275e+02 7.925349584e+01 1.849615587e+02 2.680175647e+02 1.041372996e+02 1.316359655e+02 1.02 2.682834385e+02 2.225761041e+02 2.788929069e+02 2.680885440e+02 2.678936494e+02 7.573639800e+01 1.765359336e+02 2.568906421e+02 9.919285135e+01 1.260938341e+02 1.04 2.573621851e+02 2.119700984e+02 2.668651921e+02 2.571702746e+02 2.569783641e+02 7.235235802e+01 1.684518863e+02 2.461766619e+02 9.445198469e+01 1.207555019e+02 1.06 2.468382618e+02 2.018125220e+02 2.553033763e+02 2.466492960e+02 2.464603301e+02 6.909675214e+01 1.606963336e+02 2.358612224e+02 8.990684536e+01 1.156139764e+02 1.08 2.366980871e+02 1.920855746e+02 2.441904248e+02 2.365120269e+02 2.363259668e+02 6.596510947e+01 1.532566783e+02 2.259304045e+02 8.554987190e+01 1.106624951e+02 1.10 2.269285256e+02 1.827721354e+02 2.335099041e+02 2.267453327e+02 2.265621398e+02 6.295310708e+01 1.461207908e+02 2.163707563e+02 8.137378498e+01 1.058945180e+02 1.12 2.175168737e+02 1.738557385e+02 2.232459613e+02 2.173365101e+02 2.171561465e+02 6.005656522e+01 1.392769925e+02 2.071692774e+02 7.737157707e+01 1.013037209e+02 1.14 2.084508461e+02 1.653205482e+02 2.133833044e+02 2.082732742e+02 2.080957024e+02 5.727144280e+01 1.327140391e+02 1.983134050e+02 7.353650246e+01 9.688398791e+01 1.16 1.997185621e+02 1.571513355e+02 2.039071821e+02 1.995437449e+02 1.993689277e+02 5.459383285e+01 1.264211051e+02 1.897909985e+02 6.986206772e+01 9.262940530e+01 1.18 1.913085326e+02 1.493334556e+02 1.948033660e+02 1.911364335e+02 1.909643344e+02 5.201995829e+01 1.203877679e+02 1.815903265e+02 6.634202243e+01 8.853425474e+01 1.20 1.832096479e+02 1.418528259e+02 1.860581320e+02 1.830402307e+02 1.828708136e+02 4.954616773e+01 1.146039937e+02 1.737000533e+02 6.297035032e+01 8.459300710e+01 1.22 1.754111653e+02 1.346959053e+02 1.776582429e+02 1.752443943e+02 1.750776234e+02 4.716893139e+01 1.090601231e+02 1.661092256e+02 5.974126062e+01 8.080031638e+01 1.24 1.679026972e+02 1.278496736e+02 1.695909319e+02 1.677385373e+02 1.675743773e+02 4.488483724e+01 1.037468572e+02 1.588072601e+02 5.664917985e+01 7.715101381e+01 1.26 1.606742001e+02 1.213016120e+02 1.618438856e+02 1.605126163e+02 1.603510324e+02 4.269058718e+01 9.865524460e+01 1.517839317e+02 5.368874382e+01 7.364010220e+01 1.28 1.537159632e+02 1.150396846e+02 1.544052292e+02 1.535569210e+02 1.533978788e+02 4.058299337e+01 9.377666879e+01 1.450293611e+02 5.085478996e+01 7.026275034e+01 1.30 1.470185975e+02 1.090523203e+02 1.472635103e+02 1.468620631e+02 1.467055287e+02 3.855897465e+01 8.910283569e+01 1.385340043e+02 4.814234988e+01 6.701428775e+01 1.32 1.405730263e+02 1.033283950e+02 1.404076852e+02 1.404189661e+02 1.402649058e+02 3.661555315e+01 8.462576195e+01 1.322886406e+02 4.554664231e+01 6.389019942e+01 1.34 1.343704742e+02 9.785721512e+01 1.338271039e+02 1.342188550e+02 1.340672357e+02 3.474985090e+01 8.033776350e+01 1.262843628e+02 4.306306612e+01 6.088612085e+01 1.36 1.284024579e+02 9.262850142e+01 1.275114969e+02 1.282532469e+02 1.281040359e+02 3.295908662e+01 7.623144468e+01 1.205125662e+02 4.068719378e+01 5.799783318e+01 1.38 1.226607766e+02 8.763237330e+01 1.214509619e+02 1.225139416e+02 1.223671065e+02 3.124057259e+01 7.229968756e+01 1.149649395e+02 3.841476491e+01 5.522125847e+01 1.40 1.171375031e+02 8.285933387e+01 1.156359509e+02 1.169930120e+02 1.168485210e+02 2.959171162e+01 6.853564180e+01 1.096334539e+02 3.624168016e+01 5.255245517e+01 1.42 1.118249746e+02 7.830025547e+01 1.100572578e+02 1.116827960e+02 1.115406174e+02 2.800999410e+01 6.493271483e+01 1.045103552e+02 3.416399527e+01 4.998761371e+01 1.44 1.067157844e+02 7.394636580e+01 1.047060069e+02 1.065758872e+02 1.064359899e+02 2.649299519e+01 6.148456234e+01 9.958815336e+01 3.217791535e+01 4.752305221e+01 1.46 1.018027739e+02 6.978923447e+01 9.957364089e+01 1.016651271e+02 1.015274804e+02 2.503837203e+01 5.818507922e+01 9.485961486e+01 3.027978935e+01 4.515521233e+01 1.48 9.707902375e+01 6.582076012e+01 9.465190995e+01 9.694359716e+01 9.680817058e+01 2.364386110e+01 5.502839071e+01 9.031775360e+01 2.846610478e+01 4.288065533e+01 1.50 9.253784695e+01 6.203315798e+01 8.993286108e+01 9.240461052e+01 9.227137408e+01 2.230727564e+01 5.200884395e+01 8.595582290e+01 2.673348257e+01 4.069605812e+01 1.52 8.817278084e+01 5.841894789e+01 8.540882766e+01 8.804170492e+01 8.791062900e+01 2.102650311e+01 4.912099979e+01 8.176730755e+01 2.507867216e+01 3.859820955e+01 1.54 8.397757998e+01 5.497094279e+01 8.107241943e+01 8.384863530e+01 8.371969063e+01 1.979950284e+01 4.635962495e+01 7.774591616e+01 2.349854673e+01 3.658400674e+01 1.56 7.994620902e+01 5.168223761e+01 7.691651284e+01 7.981936668e+01 7.969252435e+01 1.862430363e+01 4.371968442e+01 7.388557370e+01 2.199009863e+01 3.465045159e+01 1.58 7.607283596e+01 4.854619857e+01 7.293424173e+01 7.594806742e+01 7.582329888e+01 1.749900150e+01 4.119633411e+01 7.018041434e+01 2.055043496e+01 3.279464735e+01 1.60 7.235182547e+01 4.555645289e+01 6.911898827e+01 7.222910254e+01 7.210637960e+01 1.642175751e+01 3.878491388e+01 6.662477446e+01 1.917677334e+01 3.101379532e+01 1.62 6.877773251e+01 4.270687888e+01 6.546437430e+01 6.865702734e+01 6.853632218e+01 1.539079560e+01 3.648094069e+01 6.321318598e+01 1.786643778e+01 2.930519165e+01 1.64 6.534529614e+01 3.999159639e+01 6.196425289e+01 6.522658125e+01 6.510786635e+01 1.440440055e+01 3.428010206e+01 5.994036981e+01 1.661685475e+01 2.766622427e+01 1.66 6.204943349e+01 3.740495763e+01 5.861270024e+01 6.193268172e+01 6.181592995e+01 1.346091600e+01 3.217824980e+01 5.680122954e+01 1.542554938e+01 2.609436986e+01 1.68 5.888523399e+01 3.494153831e+01 5.540400783e+01 5.877041853e+01 5.865560307e+01 1.255874247e+01 3.017139390e+01 5.379084540e+01 1.429014179e+01 2.458719097e+01 1.70 5.584795369e+01 3.259612911e+01 5.233267486e+01 5.573504807e+01 5.562214244e+01 1.169633558e+01 2.825569669e+01 5.090446831e+01 1.320834357e+01 2.314233319e+01 1.72 5.293300987e+01 3.036372749e+01 4.939340092e+01 5.282198793e+01 5.271096599e+01 1.087220413e+01 2.642746719e+01 4.813751421e+01 1.217795434e+01 2.175752247e+01 1.74 5.013597571e+01 2.823952980e+01 4.658107896e+01 5.002681164e+01 4.991764757e+01 1.008490845e+01 2.468315566e+01 4.548555855e+01 1.119685852e+01 2.043056242e+01 1.76 4.745257522e+01 2.621892365e+01 4.389078845e+01 4.734524352e+01 4.723791182e+01 9.333058638e+00 2.301934842e+01 4.294433089e+01 1.026302215e+01 1.915933185e+01 1.78 4.487867830e+01 2.429748061e+01 4.131778882e+01 4.477315379e+01 4.466762928e+01 8.615312941e+00 2.143276270e+01 4.050970983e+01 9.374489835e+00 1.794178221e+01 1.80 4.241029593e+01 2.247094914e+01 3.885751309e+01 4.230655375e+01 4.220281156e+01 7.930376177e+00 1.992024188e+01 3.817771792e+01 8.529381829e+00 1.677593527e+01 1.82 4.004357554e+01 2.073524784e+01 3.650556174e+01 3.994159113e+01 3.983960673e+01 7.276998180e+00 1.847875074e+01 3.594451691e+01 7.725891208e+00 1.565988077e+01 1.84 3.777479654e+01 1.908645888e+01 3.425769682e+01 3.767454567e+01 3.757429480e+01 6.653972319e+00 1.710537094e+01 3.380640300e+01 6.962281144e+00 1.459177420e+01 1.86 3.560036599e+01 1.752082174e+01 3.210983617e+01 3.550182471e+01 3.540328343e+01 6.060134060e+00 1.579729670e+01 3.175980238e+01 6.236882289e+00 1.356983462e+01 1.88 3.351681435e+01 1.603472714e+01 3.005804795e+01 3.341995902e+01 3.332310369e+01 5.494359562e+00 1.455183062e+01 2.980126682e+01 5.548090245e+00 1.259234258e+01 1.90 3.152079146e+01 1.462471122e+01 2.809854530e+01 3.142559874e+01 3.133040602e+01 4.955564338e+00 1.336637958e+01 2.792746944e+01 4.894363131e+00 1.165763807e+01 1.92 2.960906258e+01 1.328744995e+01 2.622768118e+01 2.951550941e+01 2.942195625e+01 4.442701941e+00 1.223845088e+01 2.613520064e+01 4.274219242e+00 1.076411856e+01 1.94 2.777850456e+01 1.201975370e+01 2.444194342e+01 2.768656820e+01 2.759463183e+01 3.954762700e+00 1.116564853e+01 2.442136411e+01 3.686234789e+00 9.910237096e+00 1.96 2.602610221e+01 1.081856206e+01 2.273794993e+01 2.593576018e+01 2.584541814e+01 3.490772501e+00 1.014566957e+01 2.278297303e+01 3.129041721e+00 9.094500479e+00 1.98 2.434894467e+01 9.680938855e+00 2.111244405e+01 2.426017477e+01 2.417140487e+01 3.049791598e+00 9.176300625e+00 2.121714635e+01 2.601325638e+00 8.315467454e+00 2.00 2.274422197e+01 8.604067300e+00 1.956229009e+01 2.265700230e+01 2.256978262e+01 2.630913467e+00 8.255414543e+00 1.972110519e+01 2.101823764e+00 7.571747002e+00 2.02 2.120922171e+01 7.585245401e+00 1.808446904e+01 2.112353062e+01 2.103783954e+01 2.233263698e+00 7.380967173e+00 1.829216943e+01 1.629323007e+00 6.861996668e+00 2.04 1.974132578e+01 6.621881479e+00 1.667607437e+01 1.965714192e+01 1.957295807e+01 1.855998921e+00 6.550994247e+00 1.692775431e+01 1.182658086e+00 6.184920942e+00 2.06 1.833800725e+01 5.711489888e+00 1.533430802e+01 1.825530954e+01 1.817261183e+01 1.498305767e+00 5.763608379e+00 1.562536721e+01 7.607097262e-01 5.539269699e+00 2.08 1.699682737e+01 4.851686885e+00 1.405647658e+01 1.691559497e+01 1.683436257e+01 1.159399862e+00 5.016996182e+00 1.438260450e+01 3.624029250e-01 4.923836685e+00 2.10 1.571543256e+01 4.040186659e+00 1.283998744e+01 1.563564492e+01 1.555585727e+01 8.385248556e-01 4.309415481e+00 1.319714854e+01 -1.329472697e-02 4.337458053e+00 2.12 1.449155164e+01 3.274797506e+00 1.168234528e+01 1.441318845e+01 1.433482525e+01 5.349514764e-01 3.639192639e+00 1.206676472e+01 -3.673746532e-01 3.779010942e+00 2.14 1.332299304e+01 2.553418159e+00 1.058114850e+01 1.324603426e+01 1.316907547e+01 2.479766257e-01 3.004719971e+00 1.098929866e+01 -7.007888448e-01 3.247412116e+00 2.16 1.220764217e+01 1.874034240e+00 9.534085927e+00 1.213206799e+01 1.205649382e+01 -2.307750848e-02 2.404453256e+00 9.962673421e+00 -1.014451356e+00 2.741616625e+00 2.18 1.114345880e+01 1.234714863e+00 8.538933502e+00 1.106924971e+01 1.099504061e+01 -2.788643005e-01 1.836909345e+00 8.984886904e+00 -1.309239744e+00 2.260616529e+00 2.20 1.012847463e+01 6.336093552e-01 7.593551188e+00 1.005561133e+01 9.982748025e+00 -5.200135143e-01 1.300663856e+00 8.054009261e+00 -1.585996454e+00 1.803439653e+00 2.22 9.160790854e+00 6.894410477e-02 6.695879928e+00 9.089254291e+00 9.017717727e+00 -7.471321023e-01 7.943489417e-01 7.168180424e+00 -1.845530158e+00 1.369148387e+00 2.24 8.238575802e+00 -4.609804684e-01 5.843938728e+00 8.168347177e+00 8.098118551e+00 -9.608049749e-01 3.166511623e-01 6.325607714e+00 -2.088617034e+00 9.568385212e-01 2.26 7.360062725e+00 -9.577928317e-01 5.035821839e+00 7.291123473e+00 7.222184220e+00 -1.161595751e+00 -1.336905865e-01 5.524563521e+00 -2.316002015e+00 5.656381199e-01 2.28 6.523547589e+00 -1.423053145e+00 4.269696036e+00 6.455879382e+00 6.388211175e+00 -1.350047478e+00 -5.578870541e-01 4.763383069e+00 -2.528399972e+00 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