# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Tavanti-F-Dianat-B-Catellani-A-Calzolari-A--Ge60Se40 # implementation = 2020--Tavanti-F--Ge60Se40--LAMMPS--ipr1 # 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 2023-04-28 r Se Se Ge Se Ge Ge 0.02 3.196156241e+15 4.107812500e+18 7.833496094e+19 0.04 2.496997015e+13 8.023071289e+15 3.824949265e+16 0.06 1.461433934e+12 2.086984961e+14 4.422031473e+14 0.08 1.950778622e+11 1.567006109e+13 1.867651008e+13 0.10 4.091078617e+10 2.103199993e+12 1.604300000e+12 0.12 1.141744682e+10 4.076142470e+11 2.159195055e+11 0.14 3.880979284e+09 1.017954213e+11 3.961659914e+10 0.16 1.524043995e+09 3.060558705e+10 9.119389696e+09 0.18 6.682355926e+08 1.060298142e+10 2.496249717e+09 0.20 3.196147923e+08 4.107812067e+09 7.833496157e+08 0.22 1.640127897e+08 1.742113202e+09 2.745592650e+08 0.24 8.919846212e+07 7.961213725e+08 1.054294513e+08 0.26 5.093568304e+07 3.873649032e+08 4.370979843e+07 0.28 3.031997193e+07 1.988190709e+08 1.934404701e+07 0.30 1.870620150e+07 1.068535421e+08 9.056324616e+06 0.32 1.190649280e+07 5.977647060e+07 4.452830885e+06 0.34 7.788978953e+06 3.463934216e+07 2.285694534e+06 0.36 5.220530449e+06 2.070890534e+07 1.218875368e+06 0.38 3.575576703e+06 1.272995810e+07 6.724625759e+05 0.40 2.496953354e+06 8.023041411e+06 3.824980064e+05 0.42 1.774534293e+06 5.171718220e+06 2.236397874e+05 0.44 1.281326286e+06 3.402544163e+06 1.340649239e+05 0.46 9.386910753e+05 2.280639379e+06 8.221734977e+04 0.48 6.968477552e+05 1.554909212e+06 5.148176203e+04 0.50 5.236433985e+05 1.076824658e+06 3.285849642e+04 0.52 3.979251788e+05 7.565602936e+05 2.134500550e+04 0.54 3.055397827e+05 5.386765942e+05 1.409364331e+04 0.56 2.368684862e+05 3.883091751e+05 9.447488295e+03 0.58 1.852793751e+05 2.831492951e+05 6.422705478e+03 0.60 1.461383000e+05 2.086907548e+05 4.424032414e+03 0.62 1.161665281e+05 1.553587481e+05 3.084956030e+03 0.64 9.301722213e+04 1.167446337e+05 2.176098079e+03 0.66 7.499224514e+04 8.850264539e+04 1.551699941e+03 0.68 6.085029330e+04 6.764964338e+04 1.117807237e+03 0.70 4.967529506e+04 5.211423240e+04 8.130408343e+02 0.72 4.078509886e+04 4.044249809e+04 5.967938669e+02 0.74 3.366742399e+04 3.160350600e+04 4.418808269e+02 0.76 2.793447267e+04 2.485919493e+04 3.298963063e+02 0.78 2.329045464e+04 1.967635807e+04 2.482464683e+02 0.80 1.950813758e+04 1.566645866e+04 1.882270688e+02 0.82 1.641176817e+04 1.254406065e+04 1.437646052e+02 0.84 1.386453062e+04 1.009784062e+04 1.105827161e+02 0.86 1.175926545e+04 8.170188577e+03 8.564440781e+01 0.88 1.001154986e+04 6.642728521e+03 6.677513281e+01 0.90 8.554502571e+03 5.425955860e+03 5.240567330e+01 0.92 7.334856910e+03 4.451762937e+03 4.139516970e+01 0.94 6.309973682e+03 3.668007246e+03 3.290826609e+01 0.96 5.445554849e+03 3.034535828e+03 2.632912430e+01 0.98 4.713883414e+03 2.520255527e+03 2.120077044e+01 1.00 4.092460782e+03 2.100959829e+03 1.718198964e+01 1.02 3.562946177e+03 1.757706781e+03 1.401647181e+01 1.04 3.110326899e+03 1.475600955e+03 1.151057434e+01 1.06 2.722265970e+03 1.242873533e+03 9.517189336e+00 1.08 2.388586818e+03 1.050183698e+03 7.923965196e+00 1.10 2.100864346e+03 8.900852463e+02 6.644654838e+00 1.12 1.852099001e+03 7.566172807e+02 5.612723272e+00 1.14 1.636455899e+03 6.449885489e+02 4.776597826e+00 1.16 1.449055175e+03 5.513328568e+02 4.096119695e+00 1.18 1.285802827e+03 4.725186801e+02 3.539879071e+00 1.20 1.143253731e+03 4.060003096e+02 3.083203705e+00 1.22 1.018500291e+03 3.497009730e+02 2.706633261e+00 1.24 9.090816090e+02 3.019206855e+02 2.394756670e+00 1.26 8.129091509e+02 2.612633088e+02 2.135322078e+00 1.28 7.282056966e+02 2.265785900e+02 1.918552468e+00 1.30 6.534550517e+02 1.969159347e+02 1.736617183e+00 1.32 5.873604909e+02 1.714874040e+02 1.583222149e+00 1.34 5.288103150e+02 1.496379919e+02 1.453290859e+00 1.36 4.768492213e+02 1.308216707e+02 1.342715066e+00 1.38 4.306544393e+02 1.145820197e+02 1.248159201e+00 1.40 3.895157840e+02 1.005365127e+02 1.166906397e+00 1.42 3.528189393e+02 8.836373183e+01 1.096736816e+00 1.44 3.200314137e+02 7.779293294e+01 1.035831198e+00 1.46 2.906907099e+02 6.859550451e+01 9.826941234e-01 1.48 2.643943365e+02 6.057795681e+01 9.360927752e-01 1.50 2.407913541e+02 5.357615138e+01 8.950079106e-01 1.52 2.195752049e+02 4.745053873e+01 8.585944886e-01 1.54 2.004776159e+02 4.208221770e+01 8.261499551e-01 1.56 1.832634050e+02 3.736966666e+01 7.970886235e-01 1.58 1.677260457e+02 3.322602509e+01 7.709209191e-01 1.60 1.536838733e+02 2.957682769e+01 7.472365182e-01 1.62 1.409768319e+02 2.635811109e+01 7.256906123e-01 1.64 1.294636802e+02 2.351482827e+01 7.059926912e-01 1.66 1.190195873e+02 2.099951791e+01 6.878973565e-01 1.68 1.095340595e+02 1.877118507e+01 6.711967812e-01 1.70 1.009091493e+02 1.679435769e+01 6.557145045e-01 1.72 9.305790652e+01 1.503828976e+01 6.413003120e-01 1.74 8.590303461e+01 1.347628682e+01 6.278260035e-01 1.76 7.937572504e+01 1.208513409e+01 6.151818844e-01 1.78 7.341464302e+01 1.084461050e+01 6.032738520e-01 1.80 6.796504415e+01 9.737075060e+00 5.920209691e-01 1.82 6.297800377e+01 8.747114111e+00 5.813534400e-01 1.84 5.840974357e+01 7.861239958e+00 5.712109184e-01 1.86 5.422104230e+01 7.067632963e+00 5.615410888e-01 1.88 5.037671931e+01 6.355920440e+00 5.522984766e-01 1.90 4.684518138e+01 5.716986792e+00 5.434434459e-01 1.92 4.359802429e+01 5.142810195e+00 5.349413552e-01 1.94 4.060968230e+01 4.626321910e+00 5.267618444e-01 1.96 3.785711923e+01 4.161284883e+00 5.188782307e-01 1.98 3.531955576e+01 3.742188829e+00 5.112669973e-01 2.00 3.297822860e+01 3.364159438e+00 5.039073580e-01 2.02 3.081617739e+01 3.022879667e+00 4.967808874e-01 2.04 2.881805591e+01 2.714521423e+00 4.898712051e-01 2.06 2.696996468e+01 2.435686185e+00 4.831637062e-01 2.08 2.525930232e+01 2.183353304e+00 4.766453303e-01 2.10 2.367463341e+01 1.954834955e+00 4.703043637e-01 2.12 2.220557089e+01 1.747736806e+00 4.641302696e-01 2.14 2.084267130e+01 1.559923653e+00 4.581135415e-01 2.16 1.957734127e+01 1.389489343e+00 4.522455771e-01 2.18 1.840175416e+01 1.234730424e+00 4.465185697e-01 2.20 1.730877538e+01 1.094123032e+00 4.409254137e-01 2.22 1.629189571e+01 9.663025825e-01 4.354596231e-01 2.24 1.534517147e+01 8.500459224e-01 4.301152604e-01 2.26 1.446317097e+01 7.442556079e-01 4.248868751e-01 2.28 1.364092635e+01 6.479460523e-01 4.197694499e-01 2.30 1.287389040e+01 5.602313012e-01 4.147583538e-01 2.32 1.215789769e+01 4.803142339e-01 4.098493009e-01 2.34 1.148912959e+01 4.074770139e-01 4.050383150e-01 2.36 1.086408275e+01 3.410726350e-01 4.003216972e-01 2.38 1.027954071e+01 2.805174297e-01 3.956959991e-01 2.40 9.732548256e+00 2.252844232e-01 3.911579976e-01 2.42 9.220388228e+00 1.748974320e-01 3.867046738e-01 2.44 8.740560623e+00 1.289258178e-01 3.823331939e-01 2.46 8.290763624e+00 8.697981995e-02 3.780408921e-01 2.48 7.868876453e+00 4.870639886e-02 3.738252557e-01 2.50 7.472943821e+00 1.378552990e-02 3.696839119e-01 2.52 7.101161822e+00 -1.807310298e-02 3.656146159e-01 2.54 6.751865137e+00 -4.713306035e-02 3.616152401e-01 2.56 6.423515402e+00 -7.363378706e-02 3.576837649e-01 2.58 6.114690633e+00 -9.779297403e-02 3.538182702e-01 2.60 5.824075610e+00 -1.198086731e-01 3.500169275e-01 2.62 5.550453118e+00 -1.398611926e-01 3.462779932e-01 2.64 5.292695968e+00 -1.581147973e-01 3.425998027e-01 2.66 5.049759716e+00 -1.747192352e-01 3.389807643e-01 2.68 4.820676030e+00 -1.898111084e-01 3.354193546e-01 2.70 4.604546626e+00 -2.035151067e-01 3.319141137e-01 2.72 4.400537725e+00 -2.159451168e-01 3.284636411e-01 2.74 4.207874993e+00 -2.272052224e-01 3.250665918e-01 2.76 4.025838906e+00 -2.373906042e-01 3.217216732e-01 2.78 3.853760509e+00 -2.465883530e-01 3.184276415e-01 2.80 3.691017525e+00 -2.548782026e-01 3.151832991e-01 2.82 3.537030798e+00 -2.623331926e-01 3.119874918e-01 2.84 3.391261021e+00 -2.690202672e-01 3.088391066e-01 2.86 3.253205737e+00 -2.750008169e-01 3.057370693e-01 2.88 3.122396587e+00 -2.803311685e-01 3.026803422e-01 2.90 2.998396774e+00 -2.850630302e-01 2.996679226e-01 2.92 2.880798738e+00 -2.892438932e-01 2.966988410e-01 2.94 2.769222014e+00 -2.929173981e-01 2.937721591e-01 2.96 2.663311260e+00 -2.961236653e-01 2.908869686e-01 2.98 2.562734440e+00 -2.988995972e-01 2.880423897e-01 3.00 2.467181153e+00 -3.012791512e-01 2.852375697e-01 3.02 2.376361086e+00 -3.032935886e-01 2.824716820e-01 3.04 2.290002594e+00 -3.049717018e-01 2.797439247e-01 3.06 2.207851382e+00 -3.063400195e-01 2.770535195e-01 3.08 2.129669293e+00 -3.074229956e-01 2.743997109e-01 3.10 2.055233185e+00 -3.082431798e-01 2.717817652e-01 3.12 1.984333895e+00 -3.088213743e-01 2.691989696e-01 3.14 1.916775279e+00 -3.091767762e-01 2.666506310e-01 3.16 1.852373322e+00 -3.093271077e-01 2.641360760e-01 3.18 1.790955319e+00 -3.092887353e-01 2.616546493e-01 3.20 1.732359110e+00 -3.090767786e-01 2.592057136e-01 3.22 1.676432375e+00 -3.087052097e-01 2.567886485e-01 3.24 1.623031982e+00 -3.081869444e-01 2.544028502e-01 3.26 1.572023373e+00 -3.075339254e-01 2.520477308e-01 3.28 1.523280006e+00 -3.067571993e-01 2.497227176e-01 3.30 1.476682830e+00 -3.058669858e-01 2.474272527e-01 3.32 1.432119796e+00 -3.048727428e-01 2.451607924e-01 3.34 1.389485408e+00 -3.037832249e-01 2.429228070e-01 3.36 1.348680299e+00 -3.026065376e-01 2.407127796e-01 3.38 1.309610844e+00 -3.013501871e-01 2.385302065e-01 3.40 1.272188791e+00 -3.000211259e-01 2.363745964e-01 3.42 1.236330928e+00 -2.986257948e-01 2.342454698e-01 3.44 1.201958761e+00 -2.971701618e-01 2.321423590e-01 3.46 1.168998224e+00 -2.956597573e-01 2.300648074e-01 3.48 1.137379404e+00 -2.940997071e-01 2.280123694e-01 3.50 1.107036282e+00 -2.924947623e-01 2.259846099e-01 3.52 1.077906498e+00 -2.908493273e-01 2.239811040e-01 3.54 1.049931128e+00 -2.891674854e-01 2.220014367e-01 3.56 1.023054473e+00 -2.874530223e-01 2.200452027e-01 3.58 9.972238666e-01 -2.857094481e-01 2.181120058e-01 3.60 9.723894930e-01 -2.839400170e-01 2.162014591e-01 3.62 9.485042178e-01 -2.821477464e-01 2.143131842e-01 3.64 9.255234280e-01 -2.803354338e-01 2.124468115e-01 3.66 9.034048843e-01 -2.785056726e-01 2.106019794e-01 3.68 8.821085816e-01 -2.766608668e-01 2.087783345e-01 3.70 8.615966188e-01 -2.748032447e-01 2.069755310e-01 3.72 8.418330772e-01 -2.729348714e-01 2.051932310e-01 3.74 8.227839056e-01 -2.710576601e-01 2.034311036e-01 3.76 8.044168137e-01 -2.691733834e-01 2.016888253e-01 3.78 7.867011717e-01 -2.672836828e-01 1.999660794e-01 3.80 7.696079158e-01 -2.653900781e-01 1.982625563e-01 3.82 7.531094598e-01 -2.634939761e-01 1.965779524e-01 3.84 7.371796126e-01 -2.615966781e-01 1.949119711e-01 3.86 7.217935000e-01 -2.596993878e-01 1.932643217e-01 3.88 7.069274913e-01 -2.578032176e-01 1.916347197e-01 3.90 6.925591312e-01 -2.559091955e-01 1.900228863e-01 3.92 6.786670747e-01 -2.540182703e-01 1.884285487e-01 3.94 6.652310267e-01 -2.521313177e-01 1.868514396e-01 3.96 6.522316846e-01 -2.502491449e-01 1.852912971e-01 3.98 6.396506848e-01 -2.483724956e-01 1.837478648e-01 4.00 6.274705521e-01 -2.465020543e-01 1.822208912e-01 4.02 6.156746521e-01 -2.446384503e-01 1.807101301e-01 4.04 6.042471464e-01 -2.427822616e-01 1.792153401e-01 4.06 5.931729501e-01 -2.409340183e-01 1.777362846e-01 4.08 5.824376928e-01 -2.390942061e-01 1.762727316e-01 4.10 5.720276802e-01 -2.372632689e-01 1.748244539e-01 4.12 5.619298594e-01 -2.354416123e-01 1.733912284e-01 4.14 5.521317853e-01 -2.336296056e-01 1.719728366e-01 4.16 5.426215892e-01 -2.318275847e-01 1.705690642e-01 4.18 5.333879494e-01 -2.300358542e-01 1.691797010e-01 4.20 5.244200626e-01 -2.282546897e-01 1.678045406e-01 4.22 5.157076183e-01 -2.264843394e-01 1.664433810e-01 4.24 5.072407730e-01 -2.247250265e-01 1.650960236e-01 4.26 4.990101272e-01 -2.229769507e-01 1.637622737e-01 4.28 4.910067029e-01 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