# 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 = OZn # 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 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 8.438148441e+03 8.438148441e+03 nan nan 0.58 nan nan nan nan 7.482939482e+03 7.482939482e+03 nan nan 0.60 nan nan nan nan 6.654620625e+03 6.654620625e+03 nan nan 0.62 nan nan nan nan 5.956181595e+03 5.956181595e+03 nan nan 0.64 nan nan nan nan 5.352636473e+03 5.352636473e+03 nan nan 0.66 7.733003048e+03 7.733003048e+03 nan nan 4.803824039e+03 4.803824039e+03 nan nan 0.68 6.994099646e+03 6.994099646e+03 nan nan 4.317000911e+03 4.317000911e+03 nan nan 0.70 6.342285745e+03 6.342285745e+03 nan nan 3.898165302e+03 3.898165302e+03 nan nan 0.72 5.771693154e+03 5.771693154e+03 7.709854139e+03 7.709854139e+03 3.541243944e+03 3.541243944e+03 8.075811693e+03 8.075811693e+03 0.74 5.247378091e+03 5.247378091e+03 7.006737731e+03 7.006737731e+03 3.217299364e+03 3.217299364e+03 7.349936253e+03 7.349936253e+03 0.76 4.759109055e+03 4.759109055e+03 6.371409070e+03 6.371409070e+03 2.917897336e+03 2.917897336e+03 6.714203266e+03 6.714203266e+03 0.78 4.318860447e+03 4.318860447e+03 5.808232473e+03 5.808232473e+03 2.647719428e+03 2.647719428e+03 6.144186585e+03 6.144186585e+03 0.80 3.929857988e+03 3.929857988e+03 5.312439408e+03 5.312439408e+03 2.411061179e+03 2.411061179e+03 5.620384968e+03 5.620384968e+03 0.82 3.591697187e+03 3.591697187e+03 4.868805080e+03 4.868805080e+03 2.203996078e+03 2.203996078e+03 5.142015367e+03 5.142015367e+03 0.84 3.289869793e+03 3.289869793e+03 4.458983816e+03 4.458983816e+03 2.015286714e+03 2.015286714e+03 4.708390325e+03 4.708390325e+03 0.86 3.013721598e+03 3.013721598e+03 4.081471090e+03 4.081471090e+03 1.836955367e+03 1.836955367e+03 4.320730045e+03 4.320730045e+03 0.88 2.759006293e+03 2.759006293e+03 3.744885504e+03 3.744885504e+03 1.670416707e+03 1.670416707e+03 3.971773213e+03 3.971773213e+03 0.90 2.529546560e+03 2.529546560e+03 3.447530196e+03 3.447530196e+03 1.520882900e+03 1.520882900e+03 3.655648601e+03 3.655648601e+03 0.92 2.327170137e+03 2.327170137e+03 3.184393828e+03 3.184393828e+03 1.394053862e+03 1.394053862e+03 3.367608958e+03 3.367608958e+03 0.94 2.151247466e+03 2.151247466e+03 2.954214171e+03 2.954214171e+03 1.293362335e+03 1.293362335e+03 3.099263753e+03 3.099263753e+03 0.96 1.992505128e+03 1.992505128e+03 2.740054160e+03 2.740054160e+03 1.201391924e+03 1.201391924e+03 2.850234829e+03 2.850234829e+03 0.98 1.845729591e+03 1.845729591e+03 2.530782840e+03 2.530782840e+03 1.107459841e+03 1.107459841e+03 2.624745271e+03 2.624745271e+03 1.00 1.705564347e+03 1.705564347e+03 2.329800204e+03 2.329800204e+03 1.011986535e+03 1.011986535e+03 2.422725037e+03 2.422725037e+03 1.02 1.573304139e+03 1.573304139e+03 2.143685317e+03 2.143685317e+03 9.178910640e+02 9.178910640e+02 2.238569374e+03 2.238569374e+03 1.04 1.451407847e+03 1.451407847e+03 1.975449317e+03 1.975449317e+03 8.294751953e+02 8.294751953e+02 2.072394866e+03 2.072394866e+03 1.06 1.343191500e+03 1.343191500e+03 1.820737718e+03 1.820737718e+03 7.523878600e+02 7.523878600e+02 1.921400798e+03 1.921400798e+03 1.08 1.251113901e+03 1.251113901e+03 1.681904922e+03 1.681904922e+03 6.919622404e+02 6.919622404e+02 1.782631276e+03 1.782631276e+03 1.10 1.164269200e+03 1.164269200e+03 1.556938111e+03 1.556938111e+03 6.430111795e+02 6.430111795e+02 1.653271552e+03 1.653271552e+03 1.12 1.075013228e+03 1.075013228e+03 1.443568330e+03 1.443568330e+03 6.002239845e+02 6.002239845e+02 1.534354042e+03 1.534354042e+03 1.14 9.858845617e+02 9.858845617e+02 1.340087324e+03 1.340087324e+03 5.620793111e+02 5.620793111e+02 1.425798495e+03 1.425798495e+03 1.16 8.988116272e+02 8.988116272e+02 1.246838689e+03 1.246838689e+03 5.274464653e+02 5.274464653e+02 1.323961822e+03 1.323961822e+03 1.18 8.162993607e+02 8.162993607e+02 1.163873068e+03 1.163873068e+03 4.939149190e+02 4.939149190e+02 1.227425908e+03 1.227425908e+03 1.20 7.410206367e+02 7.410206367e+02 1.088483202e+03 1.088483202e+03 4.614395227e+02 4.614395227e+02 1.137533565e+03 1.137533565e+03 1.22 6.760720346e+02 6.760720346e+02 1.016817573e+03 1.016817573e+03 4.302704112e+02 4.302704112e+02 1.055392937e+03 1.055392937e+03 1.24 6.243585179e+02 6.243585179e+02 9.493036484e+02 9.493036484e+02 4.007225859e+02 4.007225859e+02 9.809747702e+02 9.809747702e+02 1.26 5.843789252e+02 5.843789252e+02 8.861524713e+02 8.861524713e+02 3.730399452e+02 3.730399452e+02 9.133573598e+02 9.133573598e+02 1.28 5.480822958e+02 5.480822958e+02 8.246118664e+02 8.246118664e+02 3.461975679e+02 3.461975679e+02 8.529132545e+02 8.529132545e+02 1.30 5.147625416e+02 5.147625416e+02 7.653861968e+02 7.653861968e+02 3.206483117e+02 3.206483117e+02 7.990309650e+02 7.990309650e+02 1.32 4.844537412e+02 4.844537412e+02 7.100726306e+02 7.100726306e+02 2.971678282e+02 2.971678282e+02 7.505063015e+02 7.505063015e+02 1.34 4.564204476e+02 4.564204476e+02 6.585594869e+02 6.585594869e+02 2.755789736e+02 2.755789736e+02 7.048297788e+02 7.048297788e+02 1.36 4.291329000e+02 4.291329000e+02 6.096234489e+02 6.096234489e+02 2.555108094e+02 2.555108094e+02 6.597256174e+02 6.597256174e+02 1.38 4.026346649e+02 4.026346649e+02 5.640379094e+02 5.640379094e+02 2.372305569e+02 2.372305569e+02 6.136091486e+02 6.136091486e+02 1.40 3.767623395e+02 3.767623395e+02 5.218617514e+02 5.218617514e+02 2.204387514e+02 2.204387514e+02 5.671860484e+02 5.671860484e+02 1.42 3.510312695e+02 3.510312695e+02 4.831557288e+02 4.831557288e+02 2.049215664e+02 2.049215664e+02 5.217070155e+02 5.217070155e+02 1.44 3.259552631e+02 3.259552631e+02 4.481045870e+02 4.481045870e+02 1.906105003e+02 1.906105003e+02 4.783928041e+02 4.783928041e+02 1.46 3.020975222e+02 3.020975222e+02 4.167042169e+02 4.167042169e+02 1.772773539e+02 1.772773539e+02 4.383731556e+02 4.383731556e+02 1.48 2.799711102e+02 2.799711102e+02 3.881093857e+02 3.881093857e+02 1.642662793e+02 1.642662793e+02 4.025193740e+02 4.025193740e+02 1.50 2.599821786e+02 2.599821786e+02 3.613137676e+02 3.613137676e+02 1.507974658e+02 1.507974658e+02 3.710499548e+02 3.710499548e+02 1.52 2.423707173e+02 2.423707173e+02 3.364872575e+02 3.364872575e+02 1.364805143e+02 1.364805143e+02 3.442884153e+02 3.442884153e+02 1.54 2.269005120e+02 2.269005120e+02 3.134228565e+02 3.134228565e+02 1.206977270e+02 1.206977270e+02 3.219458227e+02 3.219458227e+02 1.56 2.128579531e+02 2.128579531e+02 2.915871996e+02 2.915871996e+02 1.025019910e+02 1.025019910e+02 3.025817875e+02 3.025817875e+02 1.58 2.001633709e+02 2.001633709e+02 2.714289219e+02 2.714289219e+02 8.079675363e+01 8.079675363e+01 2.845901521e+02 2.845901521e+02 1.60 1.886768382e+02 1.886768382e+02 2.535738925e+02 2.535738925e+02 5.651045583e+01 5.651045583e+01 2.670460332e+02 2.670460332e+02 1.62 1.779285867e+02 1.779285867e+02 2.385390325e+02 2.385390325e+02 4.014297630e+01 4.014297630e+01 2.496933124e+02 2.496933124e+02 1.64 1.674812101e+02 1.674812101e+02 2.253184590e+02 2.253184590e+02 3.720951364e+01 3.720951364e+01 2.326730725e+02 2.326730725e+02 1.66 1.571538733e+02 1.571538733e+02 2.120634572e+02 2.120634572e+02 3.410280943e+01 3.410280943e+01 2.161430246e+02 2.161430246e+02 1.68 1.469087953e+02 1.469087953e+02 1.988223593e+02 1.988223593e+02 3.063206640e+01 3.063206640e+01 2.001881445e+02 2.001881445e+02 1.70 1.366779357e+02 1.366779357e+02 1.856671033e+02 1.856671033e+02 2.684121016e+01 2.684121016e+01 1.849676402e+02 1.849676402e+02 1.72 1.263546750e+02 1.263546750e+02 1.726735748e+02 1.726735748e+02 2.276480645e+01 2.276480645e+01 1.707092204e+02 1.707092204e+02 1.74 1.157788976e+02 1.157788976e+02 1.599352451e+02 1.599352451e+02 1.844057798e+01 1.844057798e+01 1.576475909e+02 1.576475909e+02 1.76 1.047127995e+02 1.047127995e+02 1.475801872e+02 1.475801872e+02 1.392987475e+01 1.392987475e+01 1.459938299e+02 1.459938299e+02 1.78 9.280690471e+01 9.280690471e+01 1.357886253e+02 1.357886253e+02 9.350088977e+00 9.350088977e+00 1.358953259e+02 1.358953259e+02 1.80 7.957479609e+01 7.957479609e+01 1.248029771e+02 1.248029771e+02 4.918884832e+00 4.918884832e+00 1.271693636e+02 1.271693636e+02 1.82 6.449548566e+01 6.449548566e+01 1.149153786e+02 1.149153786e+02 9.932215392e-01 9.932215392e-01 1.191858804e+02 1.191858804e+02 1.84 4.777324705e+01 4.777324705e+01 1.064156725e+02 1.064156725e+02 -1.948742036e+00 -1.948742036e+00 1.114587461e+02 1.114587461e+02 1.86 3.298603174e+01 3.298603174e+01 9.949890806e+01 9.949890806e+01 -3.454602022e+00 -3.454602022e+00 1.040167726e+02 1.040167726e+02 1.88 2.779244370e+01 2.779244370e+01 9.394547383e+01 9.394547383e+01 -3.639464632e+00 -3.639464632e+00 9.692005046e+01 9.692005046e+01 1.90 2.575495248e+01 2.575495248e+01 8.878559499e+01 8.878559499e+01 -3.689207085e+00 -3.689207085e+00 9.022408712e+01 9.022408712e+01 1.92 2.351201937e+01 2.351201937e+01 8.390876398e+01 8.390876398e+01 -3.724826900e+00 -3.724826900e+00 8.397566088e+01 8.397566088e+01 1.94 2.109789503e+01 2.109789503e+01 7.929942435e+01 7.929942435e+01 -3.747614755e+00 -3.747614755e+00 7.820911125e+01 7.820911125e+01 1.96 1.853928392e+01 1.853928392e+01 7.490666367e+01 7.490666367e+01 -3.758767412e+00 -3.758767412e+00 7.291086102e+01 7.291086102e+01 1.98 1.585856538e+01 1.585856538e+01 7.056393556e+01 7.056393556e+01 -3.759393891e+00 -3.759393891e+00 6.789616938e+01 6.789616938e+01 2.00 1.307824743e+01 1.307824743e+01 6.626146002e+01 6.626146002e+01 -3.750521265e+00 -3.750521265e+00 6.316450808e+01 6.316450808e+01 2.02 1.022744274e+01 1.022744274e+01 6.200320283e+01 6.200320283e+01 -3.733100084e+00 -3.733100084e+00 5.875066340e+01 5.875066340e+01 2.04 7.351225852e+00 7.351225852e+00 5.778637835e+01 5.778637835e+01 -3.708009468e+00 -3.708009468e+00 5.468598346e+01 5.468598346e+01 2.06 4.523153274e+00 4.523153274e+00 5.360182723e+01 5.360182723e+01 -3.676061885e+00 -3.676061885e+00 5.099452289e+01 5.099452289e+01 2.08 1.858958502e+00 1.858958502e+00 4.943404027e+01 4.943404027e+01 -3.638007617e+00 -3.638007617e+00 4.768807476e+01 4.768807476e+01 2.10 -4.758317722e-01 -4.758317722e-01 4.526092729e+01 4.526092729e+01 -3.594538959e+00 -3.594538959e+00 4.464579971e+01 4.464579971e+01 2.12 -2.278997239e+00 -2.278997239e+00 4.105353974e+01 4.105353974e+01 -3.546294145e+00 -3.546294145e+00 4.178195615e+01 4.178195615e+01 2.14 -3.361048620e+00 -3.361048620e+00 3.677626087e+01 3.677626087e+01 -3.493861032e+00 -3.493861032e+00 3.910243189e+01 3.910243189e+01 2.16 -3.636014736e+00 -3.636014736e+00 3.238873392e+01 3.238873392e+01 -3.437780542e+00 -3.437780542e+00 3.661120439e+01 3.661120439e+01 2.18 -3.621726658e+00 -3.621726658e+00 2.785256140e+01 2.785256140e+01 -3.378549894e+00 -3.378549894e+00 3.429029220e+01 3.429029220e+01 2.20 -3.599742572e+00 -3.599742572e+00 2.314957206e+01 2.314957206e+01 -3.316625629e+00 -3.316625629e+00 3.205917985e+01 3.205917985e+01 2.22 -3.570869742e+00 -3.570869742e+00 1.832497624e+01 1.832497624e+01 -3.252426431e+00 -3.252426431e+00 2.991559852e+01 2.991559852e+01 2.24 -3.535853838e+00 -3.535853838e+00 1.357316511e+01 1.357316511e+01 -3.186335784e+00 -3.186335784e+00 2.786072921e+01 2.786072921e+01 2.26 -3.495383082e+00 -3.495383082e+00 9.356618298e+00 9.356618298e+00 -3.118704444e+00 -3.118704444e+00 2.587109625e+01 2.587109625e+01 2.28 -3.450092137e+00 -3.450092137e+00 6.422441641e+00 6.422441641e+00 -3.049852759e+00 -3.049852759e+00 2.390119100e+01 2.390119100e+01 2.30 -3.400565747e+00 -3.400565747e+00 5.368900478e+00 5.368900478e+00 -2.980072835e+00 -2.980072835e+00 2.194699468e+01 2.194699468e+01 2.32 -3.347342143e+00 -3.347342143e+00 4.864764918e+00 4.864764918e+00 -2.909630562e+00 -2.909630562e+00 2.000436940e+01 2.000436940e+01 2.34 -3.290916245e+00 -3.290916245e+00 4.314171068e+00 4.314171068e+00 -2.838767511e+00 -2.838767511e+00 1.806779338e+01 1.806779338e+01 2.36 -3.231742643e+00 -3.231742643e+00 3.728092638e+00 3.728092638e+00 -2.767702701e+00 -2.767702701e+00 1.613087852e+01 1.613087852e+01 2.38 -3.170238405e+00 -3.170238405e+00 3.116492650e+00 3.116492650e+00 -2.696634256e+00 -2.696634256e+00 1.418729982e+01 1.418729982e+01 2.40 -3.106785691e+00 -3.106785691e+00 2.488626520e+00 2.488626520e+00 -2.625740948e+00 -2.625740948e+00 1.223252361e+01 1.223252361e+01 2.42 -3.034379281e+00 -3.034379281e+00 1.824423158e+00 1.824423158e+00 -2.544157424e+00 -2.544157424e+00 1.019208127e+01 1.019208127e+01 2.44 -2.944832359e+00 -2.944832359e+00 1.123771977e+00 1.123771977e+00 -2.441757016e+00 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