# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2006--Erhart-P-Juslin-N-Goy-O-et-al--Zn-O # implementation = Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r O O O Zn Zn Zn 0.02 7.861613323e+02 9.729672649e+02 2.005005781e+03 0.04 7.179597939e+02 9.101222729e+02 1.875303138e+03 0.06 6.553465032e+02 8.511338040e+02 1.753899917e+03 0.08 5.978786923e+02 7.957730787e+02 1.640268187e+03 0.10 5.451479382e+02 7.438245671e+02 1.533913492e+03 0.12 4.967775353e+02 6.950852348e+02 1.434372728e+03 0.14 4.524200678e+02 6.493638322e+02 1.341212161e+03 0.16 4.117551657e+02 6.064802223e+02 1.254025570e+03 0.18 3.744874314e+02 5.662647477e+02 1.172432499e+03 0.20 3.403445230e+02 5.285576316e+02 1.096076635e+03 0.22 3.090753838e+02 4.932084142e+02 1.024624270e+03 0.24 2.804486060e+02 4.600754192e+02 9.577628764e+02 0.26 2.542509187e+02 4.290252517e+02 8.951997631e+02 0.28 2.302857911e+02 3.999323235e+02 8.366608195e+02 0.30 2.083721421e+02 3.726784056e+02 7.818893393e+02 0.32 1.883431475e+02 3.471522058e+02 7.306449176e+02 0.34 1.700451396e+02 3.232489702e+02 6.827024186e+02 0.36 1.533365889e+02 3.008701074e+02 6.378510081e+02 0.38 1.380871650e+02 2.799228337e+02 5.958932476e+02 0.40 1.241768682e+02 2.603198383e+02 5.566442455e+02 0.42 1.114952285e+02 2.419789680e+02 5.199308617e+02 0.44 9.994056473e+01 2.248229293e+02 4.855909633e+02 0.46 8.941930142e+01 2.087790073e+02 4.534727265e+02 0.48 7.984533734e+01 1.937788012e+02 4.234339835e+02 0.50 7.113946282e+01 1.797579743e+02 3.953416100e+02 0.52 6.322882164e+01 1.666560183e+02 3.690709520e+02 0.54 5.604641431e+01 1.544160309e+02 3.445052886e+02 0.56 4.953063951e+01 1.429845069e+02 3.215353289e+02 0.58 4.362487091e+01 1.323111397e+02 3.000587407e+02 0.60 3.827706644e+01 1.223486356e+02 2.799797092e+02 0.62 3.343940784e+01 1.130525382e+02 2.612085231e+02 0.64 2.906796794e+01 1.043810621e+02 2.436611878e+02 0.66 2.512240368e+01 9.629493731e+01 2.272590624e+02 0.68 2.156567287e+01 8.875726202e+01 2.119285197e+02 0.70 1.836377291e+01 8.173336355e+01 1.976006281e+02 0.72 1.548549971e+01 7.519066771e+01 1.842108534e+02 0.74 1.290222536e+01 6.909857550e+01 1.716987798e+02 0.76 1.058769309e+01 6.342834693e+01 1.600078476e+02 0.78 8.517828134e+00 5.815299142e+01 1.490851092e+02 0.80 6.670563361e+00 5.324716469e+01 1.388809989e+02 0.82 5.025678508e+00 4.868707145e+01 1.293491181e+02 0.84 3.564651954e+00 4.445037381e+01 1.204460343e+02 0.86 2.270524094e+00 4.051610490e+01 1.121310921e+02 0.88 1.127771413e+00 3.686458753e+01 1.043662370e+02 0.90 1.221904416e-01 3.347735761e+01 9.711584973e+01 0.92 -7.592091851e-01 3.033709188e+01 9.034659145e+01 0.94 -1.528303241e+00 2.742753997e+01 8.402725859e+01 0.96 -2.195943672e+00 2.473346033e+01 7.812864698e+01 0.98 -2.772042183e+00 2.224055992e+01 7.262342458e+01 1.00 -3.265647233e+00 1.993543738e+01 6.748601226e+01 1.02 -3.685014913e+00 1.780552956e+01 6.269247217e+01 1.04 -4.037674218e+00 1.583906114e+01 5.822040316e+01 1.06 -4.330487119e+00 1.402499720e+01 5.404884287e+01 1.08 -4.569703858e+00 1.235299858e+01 5.015817604e+01 1.10 -4.761013827e+00 1.081337981e+01 4.653004859e+01 1.12 -4.909592377e+00 9.397069598e+00 4.314728717e+01 1.14 -5.020143884e+00 8.095573548e+00 3.999382389e+01 1.16 -5.096941351e+00 6.900939115e+00 3.705462574e+01 1.18 -5.143862822e+00 5.805722626e+00 3.431562852e+01 1.20 -5.164424863e+00 4.802958235e+00 3.176367496e+01 1.22 -5.161813331e+00 3.886128715e+00 2.938645686e+01 1.24 -5.138911656e+00 3.049137981e+00 2.717246074e+01 1.26 -5.098326815e+00 2.286285241e+00 2.511091708e+01 1.28 -5.042413199e+00 1.592240673e+00 2.319175276e+01 1.30 -4.973294523e+00 9.620225592e-01 2.140554647e+01 1.32 -4.892883944e+00 3.909757713e-01 1.974348705e+01 1.34 -4.802902527e+00 -1.252484564e-01 1.819733435e+01 1.36 -4.704896182e+00 -5.907115485e-01 1.675938271e+01 1.38 -4.600251212e+00 -1.009205472e+00 1.542242672e+01 1.40 -4.490208561e+00 -1.384269550e+00 1.417972910e+01 1.42 -4.375876879e+00 -1.719206261e+00 1.302499070e+01 1.44 -4.258244498e+00 -2.017096099e+00 1.195232240e+01 1.46 -4.138190398e+00 -2.280811529e+00 1.095621876e+01 1.48 -4.016494260e+00 -2.513030106e+00 1.003153341e+01 1.50 -3.893845658e+00 -2.716246799e+00 9.173455916e+00 1.52 -3.770852477e+00 -2.892785572e+00 8.377490247e+00 1.54 -3.648048617e+00 -3.044810261e+00 7.639434495e+00 1.56 -3.525901028e+00 -3.174334787e+00 6.955361966e+00 1.58 -3.404816149e+00 -3.283232753e+00 6.321603448e+00 1.60 -3.285145785e+00 -3.373246449e+00 5.734730613e+00 1.62 -3.167192476e+00 -3.445995317e+00 5.191540485e+00 1.64 -3.051214399e+00 -3.502983883e+00 4.689040895e+00 1.66 -2.937429832e+00 -3.545609214e+00 4.224436869e+00 1.68 -2.826021233e+00 -3.575167910e+00 3.795117884e+00 1.70 -2.717138951e+00 -3.592862669e+00 3.398645938e+00 1.72 -2.610904605e+00 -3.599808441e+00 3.032744390e+00 1.74 -2.507414161e+00 -3.597038207e+00 2.695287504e+00 1.76 -2.406740733e+00 -3.585508393e+00 2.384290669e+00 1.78 -2.308937116e+00 -3.566103953e+00 2.097901246e+00 1.80 -2.214038102e+00 -3.539643128e+00 1.834389999e+00 1.82 -2.122062569e+00 -3.506881915e+00 1.592143076e+00 1.84 -2.033015379e+00 -3.468518251e+00 1.369654504e+00 1.86 -1.946889098e+00 -3.425195931e+00 1.165519166e+00 1.88 -1.863665548e+00 -3.377508288e+00 9.784262299e-01 1.90 -1.783317212e+00 -3.326001630e+00 8.071529987e-01 1.92 -1.705808503e+00 -3.271178468e+00 6.505591554e-01 1.94 -1.631096907e+00 -3.213500531e+00 5.075813785e-01 1.96 -1.559134007e+00 -3.153391594e+00 3.772283043e-01 1.98 -1.489866414e+00 -3.091240122e+00 2.585758129e-01 2.00 -1.423236595e+00 -3.027401747e+00 1.507626182e-01 2.02 -1.359183614e+00 -2.962201583e+00 5.298614221e-02 2.04 -1.297643799e+00 -2.895936390e+00 -3.550134463e-02 2.06 -1.238551337e+00 -2.828876604e+00 -1.153963342e-01 2.08 -1.181838799e+00 -2.761268226e+00 -1.873474579e-01 2.10 -1.127437612e+00 -2.693334595e+00 -2.519586461e-01 2.12 -1.075278474e+00 -2.625278042e+00 -3.097920823e-01 2.14 -1.025291722e+00 -2.557281434e+00 -3.613709675e-01 2.16 -9.774076531e-01 -2.489509616e+00 -4.071821041e-01 2.18 -9.315568087e-01 -2.422110763e+00 -4.476783133e-01 2.20 -8.876702224e-01 -2.355217630e+00 -4.832806949e-01 2.22 -8.456796334e-01 -2.288948730e+00 -5.143807412e-01 2.24 -8.055176722e-01 -2.223409430e+00 -5.413423128e-01 2.26 -7.659356341e-01 -2.158692966e+00 -5.645034862e-01 2.28 -7.203248171e-01 -2.094881398e+00 -5.841782811e-01 2.30 -6.688813428e-01 -2.032046494e+00 -6.006582750e-01 2.32 -6.130832127e-01 -1.970250559e+00 -6.142141126e-01 2.34 -5.544044549e-01 -1.909547199e+00 -6.250969166e-01 2.36 -4.942751594e-01 -1.849982041e+00 -6.335396063e-01 2.38 -4.340465203e-01 -1.791593392e+00 -6.397581299e-01 2.40 -3.749613663e-01 -1.734412866e+00 -6.439526159e-01 2.42 -3.181304624e-01 -1.668133602e+00 -6.463084491e-01 2.44 -2.645146770e-01 -1.584036010e+00 -6.469972761e-01 2.46 -2.149129350e-01 -1.484768663e+00 -6.461779444e-01 2.48 -1.699557283e-01 -1.373225620e+00 -6.439973800e-01 2.50 -1.301038200e-01 -1.252452018e+00 -6.405914065e-01 2.52 -9.565167471e-02 -1.125551878e+00 -6.360855110e-01 2.54 -6.673505932e-02 -9.956005684e-01 -6.305955588e-01 2.56 -4.334220210e-02 -8.655640470e-01 -6.242284608e-01 2.58 -2.532785804e-02 -7.382266612e-01 -6.170827967e-01 2.60 -1.242961409e-02 -6.161289043e-01 -6.092493970e-01 2.62 -4.285772312e-03 -5.015161462e-01 -6.008118863e-01 2.64 -4.541710758e-04 -3.962989712e-01 -5.918471896e-01 2.66 0.000000000e+00 -3.020253827e-01 -5.815282936e-01 2.68 0.000000000e+00 -2.198647823e-01 -5.647025754e-01 2.70 0.000000000e+00 -1.506033105e-01 -5.410607826e-01 2.72 0.000000000e+00 -9.464985057e-02 -5.113714812e-01 2.74 0.000000000e+00 -5.205175082e-02 -4.765387098e-01 2.76 0.000000000e+00 -2.251912609e-02 -4.375694012e-01 2.78 0.000000000e+00 -5.456443952e-03 -3.955394974e-01 2.80 0.000000000e+00 0.000000000e+00 -3.515598713e-01 2.82 0.000000000e+00 0.000000000e+00 -3.067430984e-01 2.84 0.000000000e+00 0.000000000e+00 -2.621720201e-01 2.86 0.000000000e+00 0.000000000e+00 -2.188709240e-01 2.88 0.000000000e+00 0.000000000e+00 -1.777800276e-01 2.90 0.000000000e+00 0.000000000e+00 -1.397338110e-01 2.92 0.000000000e+00 0.000000000e+00 -1.054435898e-01 2.94 0.000000000e+00 0.000000000e+00 -7.548457229e-02 2.96 0.000000000e+00 0.000000000e+00 -5.028749280e-02 2.98 0.000000000e+00 0.000000000e+00 -3.013478003e-02 3.00 0.000000000e+00 0.000000000e+00 -1.516108591e-02 3.02 0.000000000e+00 0.000000000e+00 -5.357890152e-03 3.04 0.000000000e+00 0.000000000e+00 -5.817965547e-04 3.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.12 0.000000000e+00 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