# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Erhart-P-Juslin-N-Goy-O-et-al--Zn-O # implementation = Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003 # composition = O # 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 8.017535207e+02 nan nan nan nan 0.58 nan nan nan nan nan 7.011139089e+02 nan nan nan nan 0.60 nan nan nan nan nan 6.153254425e+02 nan nan 7.206800449e+02 nan 0.62 nan nan nan nan nan 5.425961950e+02 nan nan 6.348664747e+02 nan 0.64 nan nan nan nan nan 4.796243390e+02 nan nan 5.601677048e+02 nan 0.66 nan 7.117119657e+02 nan nan nan 4.247960445e+02 7.284910371e+02 nan 4.950941054e+02 7.192505372e+02 0.68 nan 6.326754071e+02 nan nan nan 3.765753801e+02 6.483625444e+02 nan 4.382654367e+02 6.398262478e+02 0.70 nan 5.629272345e+02 nan nan nan 3.341397370e+02 5.776960858e+02 nan 3.883821009e+02 5.702393649e+02 0.72 nan 5.016357921e+02 7.103152330e+02 nan nan 2.969006235e+02 5.156508760e+02 7.352106017e+02 3.445897522e+02 5.094989882e+02 0.74 7.133123397e+02 4.480341376e+02 6.368123904e+02 7.135184509e+02 7.139453964e+02 2.643659947e+02 4.610780682e+02 6.603366212e+02 3.060247679e+02 4.557388877e+02 0.76 6.424510329e+02 4.005150049e+02 5.723676184e+02 6.420758811e+02 6.422497192e+02 2.358536757e+02 4.128779545e+02 5.938981976e+02 2.722596232e+02 4.079317880e+02 0.78 5.790752847e+02 3.584639499e+02 5.157701781e+02 5.786178819e+02 5.785048369e+02 2.108790836e+02 3.700978154e+02 5.346635155e+02 2.426991215e+02 3.651141629e+02 0.80 5.224209945e+02 3.213440083e+02 4.652624965e+02 5.220978477e+02 5.217429606e+02 1.888231553e+02 3.316300953e+02 4.819468125e+02 2.166968738e+02 3.269937922e+02 0.82 4.718423978e+02 2.881828358e+02 4.197718319e+02 4.716732252e+02 4.712067863e+02 1.689832432e+02 2.970246831e+02 4.350068592e+02 1.938431686e+02 2.930468646e+02 0.84 4.268249074e+02 2.585120808e+02 3.787600585e+02 4.267976399e+02 4.264162320e+02 1.509735527e+02 2.661569355e+02 3.932090438e+02 1.737447476e+02 2.629422793e+02 0.86 3.867129836e+02 2.318722968e+02 3.420284087e+02 3.867076814e+02 3.865780365e+02 1.347705887e+02 2.387759004e+02 3.556046497e+02 1.557806935e+02 2.363527667e+02 0.88 3.504204987e+02 2.079431389e+02 3.093839813e+02 3.504509390e+02 3.505879609e+02 1.204423850e+02 2.146021477e+02 3.215270187e+02 1.395917244e+02 2.129983940e+02 0.90 3.175181403e+02 1.863872071e+02 2.801193363e+02 3.175957271e+02 3.179009072e+02 1.079339253e+02 1.932950008e+02 2.906610475e+02 1.250200958e+02 1.925029303e+02 0.92 2.875299131e+02 1.670881034e+02 2.534075003e+02 2.877681716e+02 2.881778900e+02 9.685795894e+01 1.744017471e+02 2.626639913e+02 1.119358826e+02 1.742380408e+02 0.94 2.603186275e+02 1.500691698e+02 2.291189524e+02 2.607096311e+02 2.611520860e+02 8.717196457e+01 1.575409173e+02 2.374526407e+02 1.001780991e+02 1.577717992e+02 0.96 2.357569316e+02 1.351795583e+02 2.069975029e+02 2.362124139e+02 2.366119159e+02 7.851301634e+01 1.423641395e+02 2.150032526e+02 8.959364828e+01 1.427034242e+02 0.98 2.138404658e+02 1.221551295e+02 1.868936849e+02 2.142014142e+02 2.144313002e+02 7.065926269e+01 1.287408079e+02 1.951040475e+02 8.014438365e+01 1.289163046e+02 1.00 1.945834526e+02 1.104783340e+02 1.687782503e+02 1.946295139e+02 1.945833485e+02 6.352761490e+01 1.164635247e+02 1.773870519e+02 7.172641506e+01 1.163744834e+02 1.02 1.774512730e+02 9.972398018e+01 1.527164191e+02 1.771322352e+02 1.768223563e+02 5.710249950e+01 1.053977631e+02 1.613070226e+02 6.415110203e+01 1.049717964e+02 1.04 1.616320832e+02 8.980582444e+01 1.386694246e+02 1.611567512e+02 1.607240812e+02 5.140115850e+01 9.542802554e+01 1.465590257e+02 5.729646298e+01 9.448122635e+01 1.06 1.470780710e+02 8.071135465e+01 1.262541426e+02 1.465907138e+02 1.461184612e+02 4.641351071e+01 8.631392508e+01 1.331088704e+02 5.108356200e+01 8.492173600e+01 1.08 1.337645024e+02 7.243577812e+01 1.150518908e+02 1.333400099e+02 1.329088684e+02 4.195164500e+01 7.791083620e+01 1.208708366e+02 4.554880672e+01 7.633971724e+01 1.10 1.216228932e+02 6.498341913e+01 1.048930010e+02 1.213248869e+02 1.210134693e+02 3.794809492e+01 7.010387628e+01 1.097533039e+02 4.069939443e+01 6.863608579e+01 1.12 1.105698549e+02 5.836703650e+01 9.569826735e+01 1.104608448e+02 1.103318743e+02 3.438267857e+01 6.287077688e+01 9.966621010e+01 3.643351319e+01 6.162792277e+01 1.14 1.005533588e+02 5.256260038e+01 8.736298384e+01 1.006232582e+02 1.006682144e+02 3.122792387e+01 5.623004266e+01 9.053545141e+01 3.269236108e+01 5.532438421e+01 1.16 9.147458164e+01 4.744462560e+01 7.974663964e+01 9.169616209e+01 9.189055149e+01 2.843077168e+01 5.020971036e+01 8.225053812e+01 2.939325817e+01 4.971760934e+01 1.18 8.332768744e+01 4.286979455e+01 7.274415357e+01 8.365131257e+01 8.394857313e+01 2.589368697e+01 4.477198925e+01 7.479612338e+01 2.647952135e+01 4.484969109e+01 1.20 7.600969057e+01 3.873705321e+01 6.617443463e+01 7.635310864e+01 7.667311976e+01 2.351439289e+01 3.992104065e+01 6.806435839e+01 2.389455361e+01 4.062358462e+01 1.22 6.929276165e+01 3.493645941e+01 5.998741992e+01 6.961425084e+01 6.991542116e+01 2.126569910e+01 3.569128444e+01 6.192737154e+01 2.155790782e+01 3.676732741e+01 1.24 6.314729456e+01 3.139304374e+01 5.419418715e+01 6.341322205e+01 6.366183305e+01 1.915419978e+01 3.199220248e+01 5.636094309e+01 1.941978986e+01 3.325681247e+01 1.26 5.755440274e+01 2.809911846e+01 4.880057339e+01 5.773646611e+01 5.790395457e+01 1.718450639e+01 2.877700392e+01 5.132904169e+01 1.746869042e+01 3.008083897e+01 1.28 5.249428425e+01 2.502011872e+01 4.381390042e+01 5.257067603e+01 5.263477144e+01 1.536075645e+01 2.597224489e+01 4.675645041e+01 1.567834203e+01 2.722736247e+01 1.30 4.794267169e+01 2.215815808e+01 3.925235617e+01 4.790088349e+01 4.784843180e+01 1.368888698e+01 2.343732055e+01 4.256709554e+01 1.404182640e+01 2.468122318e+01 1.32 4.376654563e+01 1.951419602e+01 3.515308283e+01 4.361851554e+01 4.346081236e+01 1.217877657e+01 2.115412125e+01 3.861653064e+01 1.255714899e+01 2.238469247e+01 1.34 3.984759420e+01 1.708203412e+01 3.154365013e+01 3.962742935e+01 3.939829762e+01 1.084445994e+01 1.911002669e+01 3.489675253e+01 1.122212468e+01 2.027682301e+01 1.36 3.612676681e+01 1.484144968e+01 2.840687966e+01 3.588499155e+01 3.563523497e+01 9.700097051e+00 1.728978250e+01 3.139099120e+01 1.003370552e+01 1.831173581e+01 1.38 3.260758742e+01 1.282441450e+01 2.575890752e+01 3.239704349e+01 3.217975046e+01 8.750660012e+00 1.567089176e+01 2.810128167e+01 8.983605380e+00 1.648674442e+01 1.40 2.929263914e+01 1.108045503e+01 2.343965332e+01 2.914851315e+01 2.899890960e+01 7.907340392e+00 1.418527295e+01 2.503244510e+01 8.031455585e+00 1.480122281e+01 1.42 2.618395776e+01 9.653585191e+00 2.123690664e+01 2.610637905e+01 2.602447205e+01 7.073495211e+00 1.281028438e+01 2.219756345e+01 7.153139043e+00 1.325497791e+01 1.44 2.328866902e+01 8.449569725e+00 1.915002700e+01 2.327677806e+01 2.326145859e+01 6.253906058e+00 1.154148473e+01 1.962495988e+01 6.345659116e+00 1.184851896e+01 1.46 2.062637988e+01 7.416290136e+00 1.718180591e+01 2.067667441e+01 2.072407130e+01 5.451260291e+00 1.037490629e+01 1.736057743e+01 5.610086592e+00 1.058294506e+01 1.48 1.823548167e+01 6.548846388e+00 1.533436705e+01 1.833731434e+01 1.843640949e+01 4.664354299e+00 9.306906677e+00 1.544499124e+01 4.946172139e+00 9.459130006e+00 1.50 1.617087761e+01 5.789013274e+00 1.361040990e+01 1.630193215e+01 1.643028422e+01 3.888843952e+00 8.334060702e+00 1.384058248e+01 4.341260372e+00 8.476093624e+00 1.52 1.448345218e+01 5.123424362e+00 1.201482692e+01 1.461006056e+01 1.473430092e+01 3.119195393e+00 7.453036314e+00 1.252126760e+01 3.785330290e+00 7.628929847e+00 1.54 1.315230710e+01 4.542525360e+00 1.055629425e+01 1.324360854e+01 1.333330334e+01 2.353308478e+00 6.660195637e+00 1.134256839e+01 3.262564925e+00 6.901083731e+00 1.56 1.196419791e+01 4.021880185e+00 9.247955340e+00 1.202311291e+01 1.208110375e+01 1.602387706e+00 5.931125154e+00 1.025400675e+01 2.775309486e+00 6.244600933e+00 1.58 1.087695381e+01 3.553209604e+00 8.105817168e+00 1.091234218e+01 1.094730751e+01 9.077625417e-01 5.252901794e+00 9.250816663e+00 2.327171713e+00 5.647260025e+00 1.60 9.878388989e+00 3.131651335e+00 7.143685035e+00 9.899323527e+00 9.920141295e+00 3.550828357e-01 4.627641220e+00 8.326223262e+00 1.922338002e+00 5.099279677e+00 1.62 8.935146141e+00 2.752782207e+00 6.365374805e+00 8.950402914e+00 8.965657981e+00 4.954785616e-02 4.056478002e+00 7.459525452e+00 1.565861026e+00 4.566228005e+00 1.64 8.041896647e+00 2.412579310e+00 5.721094630e+00 8.056668040e+00 8.071439433e+00 -6.550325532e-02 3.528103839e+00 6.647354877e+00 1.254446618e+00 4.046606654e+00 1.66 7.199385325e+00 2.107384534e+00 5.136023540e+00 7.213943617e+00 7.228501908e+00 -1.636597358e-01 3.037056434e+00 5.890224793e+00 9.668005355e-01 3.544789178e+00 1.68 6.408216806e+00 1.833872215e+00 4.604140993e+00 6.422733009e+00 6.437249213e+00 -2.489934488e-01 2.584413046e+00 5.188664598e+00 7.043156394e-01 3.063615192e+00 1.70 5.668940884e+00 1.589019613e+00 4.120882383e+00 5.683558363e+00 5.698175843e+00 -3.227533440e-01 2.171590040e+00 4.543296567e+00 4.713815665e-01 2.604509604e+00 1.72 4.982199177e+00 1.370079969e+00 3.682062590e+00 4.997030702e+00 5.011862227e+00 -3.860797502e-01 1.800653956e+00 3.954881382e+00 2.737995518e-01 2.167790150e+00 1.74 4.348890825e+00 1.174557936e+00 3.283845003e+00 4.364012121e+00 4.379133416e+00 -4.400132875e-01 1.474395007e+00 3.424272533e+00 1.177015431e-01 1.753242048e+00 1.76 3.770295967e+00 1.000187156e+00 2.922713049e+00 3.785735989e+00 3.801176010e+00 -4.855030737e-01 1.195942556e+00 2.952222418e+00 7.375810827e-03 1.361077608e+00 1.78 3.248074982e+00 8.449098119e-01 2.595444014e+00 3.263804323e+00 3.279533665e+00 -5.234142778e-01 9.677816525e-01 2.536491598e+00 -5.892546274e-02 9.934014779e-01 1.80 2.784053392e+00 7.068579715e-01 2.299084990e+00 2.799974013e+00 2.815894633e+00 -5.545350727e-01 7.903253146e-01 2.168677705e+00 -1.089690918e-01 6.561358144e-01 1.82 2.379731320e+00 5.843365787e-01 2.030930762e+00 2.395672706e+00 2.411614092e+00 -5.795830336e-01 6.529623314e-01 1.847655169e+00 -1.520380357e-01 3.607610226e-01 1.84 2.035546095e+00 4.757034641e-01 1.788503489e+00 2.051273639e+00 2.067001183e+00 -5.992110246e-01 5.261007766e-01 1.572181560e+00 -1.898385499e-01 1.240483170e-01 1.86 1.750060117e+00 3.739168271e-01 1.569534026e+00 1.765299207e+00 1.780538297e+00 -6.140126143e-01 4.055600251e-01 1.339963246e+00 -2.273945205e-01 -3.681753954e-02 1.88 1.518051604e+00 2.764014042e-01 1.371944763e+00 1.532539248e+00 1.547026893e+00 -6.245270566e-01 2.919367957e-01 1.146704994e+00 -2.646929167e-01 -1.171940601e-01 1.90 1.314903762e+00 1.843880962e-01 1.193833859e+00 1.328609717e+00 1.342315673e+00 -6.312438712e-01 1.856603525e-01 9.767961407e-01 -3.011697709e-01 -1.714910599e-01 1.92 1.131690539e+00 9.881964800e-02 1.033460747e+00 1.144656983e+00 1.157623426e+00 -6.346070540e-01 8.702788047e-02 8.242847591e-01 -3.364339513e-01 -2.183716021e-01 1.94 9.666721638e-01 2.033096398e-02 8.892328224e-01 9.789389956e-01 9.912058274e-01 -6.350189487e-01 -3.742706765e-03 6.876068000e-01 -3.702352472e-01 -2.585679404e-01 1.96 8.182518927e-01 -5.074566864e-02 7.580978233e-01 8.298568609e-01 8.414618290e-01 -6.328438035e-01 -8.644767220e-02 5.653300377e-01 -4.024162794e-01 -2.927482393e-01 1.98 6.849646588e-01 -1.143493610e-01 6.324986697e-01 6.959434745e-01 7.069222903e-01 -6.284110392e-01 -1.608291074e-01 4.561433639e-01 -4.328464190e-01 -3.215218513e-01 2.00 5.654665954e-01 -1.706318942e-01 5.126075055e-01 5.758530431e-01 5.862394909e-01 -6.220182522e-01 -2.265179591e-01 3.588469312e-01 -4.613376352e-01 -3.454441748e-01 2.02 4.585253774e-01 -2.201491049e-01 3.993794641e-01 4.683514187e-01 4.781774600e-01 -6.139339707e-01 -2.830092444e-01 2.723430799e-01 -4.875467732e-01 -3.650211252e-01 2.04 3.630113140e-01 -2.655676118e-01 2.935584204e-01 3.723071858e-01 3.816030577e-01 -6.044001869e-01 -3.296937202e-01 1.956279867e-01 -5.108780206e-01 -3.807132493e-01 2.06 2.778891354e-01 -3.064656017e-01 1.956738267e-01 2.866834435e-01 2.954777515e-01 -5.936346797e-01 -3.659650560e-01 1.277839789e-01 -5.304142276e-01 -3.929395104e-01 2.08 2.022104219e-01 -3.416470723e-01 1.060546490e-01 2.105302282e-01 2.188500345e-01 -5.818331475e-01 -3.914013589e-01 6.797246192e-02 -5.449231489e-01 -4.020807713e-01 2.10 1.351066230e-01 -3.699489745e-01 2.485862676e-02 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