# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Tavanti-F-Dianat-B-Catellani-A-Calzolari-A--Ge40Se60 # implementation = 2020--Tavanti-F--Ge40Se60--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 Ge Ge Se 0.02 3.196156234e+15 7.833496094e+19 4.107812500e+18 0.04 2.496996973e+13 3.824949265e+16 8.023071289e+15 0.06 1.461433850e+12 4.422031473e+14 2.086984961e+14 0.08 1.950778358e+11 1.867651008e+13 1.567006108e+13 0.10 4.091077541e+10 1.604300000e+12 2.103199988e+12 0.12 1.141744167e+10 2.159195056e+11 4.076142443e+11 0.14 3.880976519e+09 3.961659922e+10 1.017954199e+11 0.16 1.524042386e+09 9.119389759e+09 3.060558621e+10 0.18 6.682345965e+08 2.496249773e+09 1.060298088e+10 0.20 3.196141447e+08 7.833496662e+08 4.107811710e+09 0.22 1.640123519e+08 2.745593108e+08 1.742112952e+09 0.24 8.919815647e+07 1.054294932e+08 7.961211916e+08 0.26 5.093546393e+07 4.370983702e+07 3.873647678e+08 0.28 3.031981132e+07 1.934408276e+07 1.988189667e+08 0.30 1.870608153e+07 9.056357891e+06 1.068534599e+08 0.32 1.190640175e+07 4.452862001e+06 5.977640430e+07 0.34 7.788908892e+06 2.285723745e+06 3.463928764e+07 0.36 5.220475908e+06 1.218902886e+06 2.070885971e+07 0.38 3.575533820e+06 6.724885785e+05 1.272991932e+07 0.40 2.496919352e+06 3.825226456e+05 8.023007989e+06 0.42 1.774507144e+06 2.236631932e+05 5.171689053e+06 0.44 1.281304484e+06 1.340872084e+05 3.402518422e+06 0.46 9.386734883e+05 8.223861062e+04 2.280616433e+06 0.48 6.968335216e+05 5.150208458e+04 1.554888573e+06 0.50 5.236318552e+05 3.287795581e+04 1.076805944e+06 0.52 3.979158099e+05 2.136366818e+04 7.565432011e+05 0.54 3.055321834e+05 1.411156835e+04 5.386608816e+05 0.56 2.368623358e+05 9.464728456e+03 3.882946468e+05 0.58 1.852744178e+05 6.439308042e+03 2.831357913e+05 0.60 1.461343302e+05 4.440039941e+03 2.086781441e+05 0.62 1.161633793e+05 3.100406963e+03 1.553469215e+05 0.64 9.301475862e+04 2.191027255e+03 1.167334999e+05 0.66 7.499035589e+04 1.566139031e+03 8.849212758e+04 0.68 6.084888679e+04 1.131785117e+03 6.763967641e+04 0.70 4.967429549e+04 8.265839060e+02 5.210476063e+04 0.72 4.078444320e+04 6.099263311e+02 4.043347374e+04 0.74 3.366705955e+04 4.546249225e+02 3.159488779e+04 0.76 2.793435526e+04 3.422725165e+02 2.485094701e+04 0.78 2.329054703e+04 2.602737005e+02 1.966844912e+04 0.80 1.950840831e+04 1.999228124e+02 1.565886119e+04 0.82 1.641219056e+04 1.551450700e+02 1.253675045e+04 0.84 1.386508197e+04 1.216629540e+02 1.009079620e+04 0.86 1.175992638e+04 9.643842058e+01 8.163390865e+03 0.88 1.001230382e+04 7.729596752e+01 6.636160463e+03 0.90 8.555335343e+03 6.266550725e+01 5.419602173e+03 0.92 7.335756289e+03 5.140538600e+01 4.445609868e+03 0.94 6.310929150e+03 4.267952127e+01 3.662042379e+03 0.96 5.446557332e+03 3.587140887e+01 3.028747913e+03 0.98 4.714925066e+03 3.052346324e+01 2.514634341e+03 1.00 4.093534813e+03 2.629390678e+01 2.095496054e+03 1.02 3.564046700e+03 2.292591079e+01 1.752391899e+03 1.04 3.111448802e+03 2.022535398e+01 1.470427159e+03 1.06 2.723404815e+03 1.804468587e+01 1.237833648e+03 1.08 2.389738744e+03 1.627114507e+01 1.045271114e+03 1.10 2.102025994e+03 1.481810450e+01 8.852938594e+02 1.12 1.853267447e+03 1.361867634e+01 7.519414419e+02 1.14 1.637628599e+03 1.262095983e+01 6.404230187e+02 1.16 1.450229912e+03 1.178449070e+01 5.468727656e+02 1.18 1.286977673e+03 1.107757440e+01 4.681594934e+02 1.20 1.144427009e+03 1.047527290e+01 4.017377968e+02 1.22 1.019670542e+03 9.957877547e+00 3.455311801e+02 1.24 9.102475691e+02 9.509744940e+00 2.978399111e+02 1.26 8.140697226e+02 9.118405662e+00 2.572680817e+02 1.28 7.293599313e+02 8.773878728e+00 2.226656502e+02 1.30 6.546021309e+02 8.468142064e+00 1.930822159e+02 1.32 5.884997106e+02 8.194721780e+00 1.677300179e+02 1.34 5.299410721e+02 7.948372289e+00 1.459542144e+02 1.36 4.779710015e+02 7.724826210e+00 1.272089288e+02 1.38 4.317668067e+02 7.520598064e+00 1.110378806e+02 1.40 3.906183716e+02 7.332829639e+00 9.705867278e+01 1.42 3.539114414e+02 7.159167720e+00 8.495000776e+01 1.44 3.211135782e+02 6.997667076e+00 7.444125292e+01 1.46 2.917623323e+02 6.846713218e+00 6.530390049e+01 1.48 2.654552542e+02 6.704960699e+00 5.734455737e+01 1.50 2.418414416e+02 6.571283652e+00 5.039917528e+01 1.52 2.206143694e+02 6.444736022e+00 4.432828893e+01 1.54 2.015057934e+02 6.324519491e+00 3.901307594e+01 1.56 1.842805569e+02 6.209957516e+00 3.435208839e+01 1.58 1.687321559e+02 6.100474271e+00 3.025853494e+01 1.60 1.546789453e+02 5.995577489e+00 2.665801520e+01 1.62 1.419608865e+02 5.894844467e+00 2.348662677e+01 1.64 1.304367535e+02 5.797910599e+00 2.068938003e+01 1.66 1.199817286e+02 5.704459964e+00 1.821886770e+01 1.68 1.104853298e+02 5.614217569e+00 1.603414576e+01 1.70 1.018496198e+02 5.526942946e+00 1.409979024e+01 1.72 9.398765709e+01 5.442424854e+00 1.238510052e+01 1.74 8.682215281e+01 5.360476870e+00 1.086342509e+01 1.76 8.028430500e+01 5.280933724e+00 9.511589763e+00 1.78 7.431278447e+01 5.203648234e+00 8.309411958e+00 1.80 6.885285160e+01 5.128488745e+00 7.239287147e+00 1.82 6.385558579e+01 5.055336971e+00 6.285836265e+00 1.84 5.927721207e+01 4.984086185e+00 5.435604461e+00 1.86 5.507851197e+01 4.914639684e+00 4.676803308e+00 1.88 5.122430711e+01 4.846909496e+00 3.999089794e+00 1.90 4.768300601e+01 4.780815277e+00 3.393376556e+00 1.92 4.442620581e+01 4.716283374e+00 2.851668661e+00 1.94 4.142834179e+01 4.653246022e+00 2.366922989e+00 1.96 3.866637837e+01 4.591640663e+00 1.932926917e+00 1.98 3.611953663e+01 4.531409352e+00 1.544193469e+00 2.00 3.376905336e+01 4.472498253e+00 1.195870589e+00 2.02 3.159796807e+01 4.414857200e+00 8.836624922e-01 2.04 2.959093421e+01 4.358439315e+00 6.037614090e-01 2.06 2.773405179e+01 4.303200682e+00 3.527882520e-01 2.08 2.601471875e+01 4.249100055e+00 1.277409744e-01 2.10 2.442149886e+01 4.196098610e+00 -7.405044085e-02 2.12 2.294400414e+01 4.144159723e+00 -2.549632637e-01 2.14 2.157279008e+01 4.093248773e+00 -4.171163453e-01 2.16 2.029926221e+01 4.043332976e+00 -5.624001554e-01 2.18 1.911559265e+01 3.994381231e+00 -6.925030976e-01 2.20 1.801464556e+01 3.946363983e+00 -8.089345930e-01 2.22 1.698991037e+01 3.899253107e+00 -9.130453521e-01 2.24 1.603544205e+01 3.853021800e+00 -1.006045200e+00 2.26 1.514580746e+01 3.807644484e+00 -1.089018768e+00 2.28 1.431603731e+01 3.763096719e+00 -1.162939321e+00 2.30 1.354158291e+01 3.719355129e+00 -1.228680959e+00 2.32 1.281827731e+01 3.676397328e+00 -1.287029392e+00 2.34 1.214230039e+01 3.634201860e+00 -1.338691471e+00 2.36 1.151014726e+01 3.592748138e+00 -1.384303619e+00 2.38 1.091859994e+01 3.552016392e+00 -1.424439305e+00 2.40 1.036470166e+01 3.511987623e+00 -1.459615673e+00 2.42 9.845733752e+00 3.472643557e+00 -1.490299425e+00 2.44 9.359194666e+00 3.433966606e+00 -1.516912054e+00 2.46 8.902781063e+00 3.395939829e+00 -1.539834492e+00 2.48 8.474370648e+00 3.358546898e+00 -1.559411257e+00 2.50 8.072006623e+00 3.321772070e+00 -1.575954144e+00 2.52 7.693883589e+00 3.285600150e+00 -1.589745520e+00 2.54 7.338334744e+00 3.250016471e+00 -1.601041260e+00 2.56 7.003820257e+00 3.215006866e+00 -1.610073383e+00 2.58 6.688916691e+00 3.180557643e+00 -1.617052398e+00 2.60 6.392307394e+00 3.146655564e+00 -1.622169408e+00 2.62 6.112773733e+00 3.113287824e+00 -1.625598001e+00 2.64 5.849187120e+00 3.080442034e+00 -1.627495935e+00 2.66 5.600501734e+00 3.048106198e+00 -1.628006659e+00 2.68 5.365747883e+00 3.016268701e+00 -1.627260675e+00 2.70 5.144025941e+00 2.984918288e+00 -1.625376764e+00 2.72 4.934500813e+00 2.954044054e+00 -1.622463086e+00 2.74 4.736396865e+00 2.923635427e+00 -1.618618175e+00 2.76 4.548993296e+00 2.893682151e+00 -1.613931833e+00 2.78 4.371619892e+00 2.864174282e+00 -1.608485931e+00 2.80 4.203653143e+00 2.835102168e+00 -1.602355144e+00 2.82 4.044512676e+00 2.806456440e+00 -1.595607600e+00 2.84 3.893657990e+00 2.778228003e+00 -1.588305478e+00 2.86 3.750585456e+00 2.750408022e+00 -1.580505543e+00 2.88 3.614825561e+00 2.722987917e+00 -1.572259631e+00 2.90 3.485940377e+00 2.695959348e+00 -1.563615088e+00 2.92 3.363521233e+00 2.669314211e+00 -1.554615168e+00 2.94 3.247186572e+00 2.643044627e+00 -1.545299395e+00 2.96 3.136579982e+00 2.617142935e+00 -1.535703889e+00 2.98 3.031368375e+00 2.591601683e+00 -1.525861664e+00 3.00 2.931240319e+00 2.566413622e+00 -1.515802896e+00 3.02 2.835904489e+00 2.541571698e+00 -1.505555170e+00 3.04 2.745088245e+00 2.517069046e+00 -1.495143702e+00 3.06 2.658536320e+00 2.492898982e+00 -1.484591542e+00 3.08 2.576009600e+00 2.469055001e+00 -1.473919758e+00 3.10 2.497284006e+00 2.445530764e+00 -1.463147606e+00 3.12 2.422149456e+00 2.422320101e+00 -1.452292680e+00 3.14 2.350408903e+00 2.399416998e+00 -1.441371055e+00 3.16 2.281877449e+00 2.376815595e+00 -1.430397413e+00 3.18 2.216381520e+00 2.354510183e+00 -1.419385158e+00 3.20 2.153758106e+00 2.332495196e+00 -1.408346525e+00 3.22 2.093854055e+00 2.310765207e+00 -1.397292675e+00 3.24 2.036525413e+00 2.289314924e+00 -1.386233785e+00 3.26 1.981636823e+00 2.268139187e+00 -1.375179126e+00 3.28 1.929060957e+00 2.247232962e+00 -1.364137143e+00 3.30 1.878677990e+00 2.226591339e+00 -1.353115518e+00 3.32 1.830375119e+00 2.206209526e+00 -1.342121233e+00 3.34 1.784046105e+00 2.186082848e+00 -1.331160630e+00 3.36 1.739590854e+00 2.166206738e+00 -1.320239458e+00 3.38 1.696915029e+00 2.146576743e+00 -1.309362927e+00 3.40 1.655929679e+00 2.127188512e+00 -1.298535747e+00 3.42 1.616550904e+00 2.108037798e+00 -1.287762171e+00 3.44 1.578699541e+00 2.089120450e+00 -1.277046032e+00 3.46 1.542300862e+00 2.070432419e+00 -1.266390774e+00 3.48 1.507284307e+00 2.051969744e+00 -1.255799487e+00 3.50 1.473583224e+00 2.033728558e+00 -1.245274935e+00 3.52 1.441134632e+00 2.015705081e+00 -1.234819580e+00 3.54 1.409878995e+00 1.997895619e+00 -1.224435607e+00 3.56 1.379760015e+00 1.980296562e+00 -1.214124951e+00 3.58 1.350724441e+00 1.962904380e+00 -1.203889309e+00 3.60 1.322721881e+00 1.945715622e+00 -1.193730166e+00 3.62 1.295704635e+00 1.928726913e+00 -1.183648811e+00 3.64 1.269627536e+00 1.911934954e+00 -1.173646348e+00 3.66 1.244447801e+00 1.895336516e+00 -1.163723720e+00 3.68 1.220124894e+00 1.878928442e+00 -1.153881714e+00 3.70 1.196620388e+00 1.862707642e+00 -1.144120976e+00 3.72 1.173897852e+00 1.846671095e+00 -1.134442027e+00 3.74 1.151922732e+00 1.830815842e+00 -1.124845268e+00 3.76 1.130662243e+00 1.815138990e+00 -1.115330991e+00 3.78 1.110085271e+00 1.799637703e+00 -1.105899390e+00 3.80 1.090162274e+00 1.784309210e+00 -1.096550570e+00 3.82 1.070865202e+00 1.769150794e+00 -1.087284551e+00 3.84 1.052167404e+00 1.754159797e+00 -1.078101277e+00 3.86 1.034043555e+00 1.739333615e+00 -1.069000624e+00 3.88 1.016469585e+00 1.724669698e+00 -1.059982405e+00 3.90 9.994226038e-01 1.710165550e+00 -1.051046373e+00 3.92 9.828808413e-01 1.695818724e+00 -1.042192232e+00 3.94 9.668235847e-01 1.681626822e+00 -1.033419637e+00 3.96 9.512311215e-01 1.667587498e+00 -1.024728198e+00 3.98 9.360846855e-01 1.653698449e+00 -1.016117489e+00 4.00 9.213664061e-01 1.639957422e+00 -1.007587047e+00 4.02 9.070592608e-01 1.626362205e+00 -9.991363754e-01 4.04 8.931470300e-01 1.612910634e+00 -9.907649519e-01 4.06 8.796142547e-01 1.599600584e+00 -9.824722269e-01 4.08 8.664461967e-01 1.586429975e+00 -9.742576279e-01 4.10 8.536288007e-01 1.573396764e+00 -9.661205618e-01 4.12 8.411486593e-01 1.560498950e+00 -9.580604174e-01 4.14 8.289929791e-01 1.547734571e+00 -9.500765676e-01 4.16 8.171495492e-01 1.535101701e+00 -9.421683708e-01 4.18 8.056067116e-01 1.522598453e+00 -9.343351736e-01 4.20 7.943533331e-01 1.510222975e+00 -9.265763115e-01 4.22 7.833787785e-01 1.497973449e+00 -9.188911114e-01 4.24 7.726728856e-01 1.485848093e+00 -9.112788923e-01 4.26 7.622259418e-01 1.473845157e+00 -9.037389671e-01 4.28 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