# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Tavanti-F-Dianat-B-Catellani-A-Calzolari-A--Ge50Se50 # implementation = 2020--Tavanti-F--Ge50Se50--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 Ge Ge Ge Se Se Se 0.02 7.833496094e+19 4.107812500e+18 3.196156238e+15 0.04 3.824949265e+16 8.023071289e+15 2.496996993e+13 0.06 4.422031473e+14 2.086984961e+14 1.461433891e+12 0.08 1.867651008e+13 1.567006109e+13 1.950778484e+11 0.10 1.604300000e+12 2.103199990e+12 4.091078058e+10 0.12 2.159195056e+11 4.076142456e+11 1.141744414e+10 0.14 3.961659916e+10 1.017954206e+11 3.880977846e+09 0.16 9.119389713e+09 3.060558662e+10 1.524043158e+09 0.18 2.496249732e+09 1.060298114e+10 6.682350745e+08 0.20 7.833496293e+08 4.107811885e+09 3.196144555e+08 0.22 2.745592773e+08 1.742113076e+09 1.640125620e+08 0.24 1.054294626e+08 7.961212820e+08 8.919830315e+07 0.26 4.370980884e+07 3.873648361e+08 5.093556907e+07 0.28 1.934405665e+07 1.988190198e+08 3.031988839e+07 0.30 9.056333586e+06 1.068535021e+08 1.870613910e+07 0.32 4.452839273e+06 5.977643876e+07 1.190644544e+07 0.34 2.285702409e+06 3.463931629e+07 7.788942504e+06 0.36 1.218882786e+06 2.070888395e+07 5.220502072e+06 0.38 6.724695854e+05 1.272994014e+07 3.575554390e+06 0.40 3.825046483e+05 8.023026119e+06 2.496935660e+06 0.42 2.236460968e+05 5.171705035e+06 1.774520163e+06 0.44 1.340709311e+05 3.402532664e+06 1.281314938e+06 0.46 8.222308102e+04 2.280629246e+06 9.386819197e+05 0.48 5.148724034e+04 1.554900199e+06 6.968403440e+05 0.50 3.286374205e+04 1.076816572e+06 5.236373868e+05 0.52 2.135003636e+04 7.565529829e+05 3.979202983e+05 0.54 1.409847533e+04 5.386699381e+05 3.055358228e+05 0.56 9.452135691e+03 3.883030764e+05 2.368652801e+05 0.58 6.427180999e+03 2.831436748e+05 1.852767898e+05 0.60 4.428347532e+03 2.086855482e+05 1.461362285e+05 0.62 3.089121108e+03 1.553539017e+05 1.161648838e+05 0.64 2.180122508e+03 1.167401031e+05 9.301593443e+04 0.66 1.555592258e+03 8.849839326e+04 7.499125631e+04 0.68 1.121575227e+03 6.764563836e+04 6.084955572e+04 0.70 8.166916138e+02 5.211044780e+04 4.967476930e+04 0.72 6.003339597e+02 4.043891114e+04 4.078475214e+04 0.74 4.453162280e+02 3.160009712e+04 3.366722888e+04 0.76 3.332325372e+02 2.485594723e+04 2.793440620e+04 0.78 2.514886259e+02 1.967325688e+04 2.329049743e+04 0.80 1.913798676e+02 1.566349118e+04 1.950827327e+04 0.82 1.468324150e+02 1.254121567e+04 1.641198286e+04 0.84 1.135695943e+02 1.009510826e+04 1.386481252e+04 0.86 8.855412884e+01 8.167560102e+03 1.175960446e+04 0.88 6.961121377e+01 6.640196183e+03 1.001193737e+04 0.90 5.517139679e+01 5.423512751e+03 8.554931185e+03 0.92 4.409360424e+01 4.449402878e+03 7.335320274e+03 0.94 3.554228435e+01 3.665724690e+03 6.310466322e+03 0.96 2.890141939e+01 3.032325779e+03 5.446072040e+03 0.98 2.371387061e+01 2.518113469e+03 4.714421072e+03 1.00 1.963827143e+01 2.098881670e+03 4.093015372e+03 1.02 1.641817195e+01 1.755688800e+03 3.563514634e+03 1.04 1.385980054e+01 1.473639760e+03 3.110906561e+03 1.06 1.181592999e+01 1.240966023e+03 2.722854526e+03 1.08 1.017409824e+01 1.048327030e+03 2.389182256e+03 1.10 8.847955771e+00 8.882768100e+02 2.101464917e+03 1.12 7.770872475e+00 7.548546704e+02 1.852703182e+03 1.14 6.891187239e+00 6.432695443e+02 1.637062363e+03 1.16 6.168658918e+00 5.496554039e+02 1.449662767e+03 1.18 5.571800943e+00 4.708808749e+02 1.286410543e+03 1.20 5.075869426e+00 4.044003835e+02 1.143860696e+03 1.22 4.661337084e+00 3.481372798e+02 1.019105744e+03 1.24 4.312730223e+00 3.003916907e+02 9.096848908e+02 1.26 4.017738341e+00 2.597675789e+02 8.135096887e+02 1.28 3.766529438e+00 2.251147840e+02 7.288029952e+02 1.30 3.551221256e+00 1.954827959e+02 6.540486838e+02 1.32 3.365471248e+00 1.700837530e+02 5.879500887e+02 1.34 3.204157331e+00 1.482627201e+02 5.293955632e+02 1.36 3.063128357e+00 1.294737347e+02 4.774298509e+02 1.38 2.939008349e+00 1.132604359e+02 4.312302222e+02 1.40 2.829042336e+00 9.924035284e+01 3.900865279e+02 1.42 2.730974527e+00 8.709211870e+01 3.533844838e+02 1.44 2.642951703e+00 7.654503662e+01 3.205916265e+02 1.46 2.563446349e+00 6.737053882e+01 2.912454835e+02 1.48 2.491195284e+00 5.937517622e+01 2.649435850e+02 1.50 2.425150525e+00 5.239484815e+01 2.413350111e+02 1.52 2.364439800e+00 4.629004026e+01 2.201132211e+02 1.54 2.308334739e+00 4.094188418e+01 2.010099570e+02 1.56 2.256225166e+00 3.624888885e+01 1.837900499e+02 1.58 2.207598253e+00 3.212422236e+01 1.682469850e+02 1.60 2.162021588e+00 2.849344617e+01 1.541991080e+02 1.62 2.119129366e+00 2.529262193e+01 1.414863718e+02 1.64 2.078611101e+00 2.246672617e+01 1.299675433e+02 1.66 2.040202384e+00 1.996831964e+01 1.195177984e+02 1.68 2.003677283e+00 1.775642814e+01 1.100266495e+02 1.70 1.968842084e+00 1.579559915e+01 1.013961545e+02 1.72 1.935530119e+00 1.405510503e+01 9.353936758e+01 1.74 1.903597495e+00 1.250826871e+01 8.637899642e+01 1.76 1.872919535e+00 1.113189176e+01 7.984623584e+01 1.78 1.843387829e+00 9.905768590e+00 7.387975400e+01 1.80 1.814907767e+00 8.812272837e+00 6.842480902e+01 1.82 1.787396481e+00 7.836004687e+00 6.343247836e+01 1.84 1.760781123e+00 6.963489565e+00 5.885898546e+01 1.86 1.734997413e+00 6.182920271e+00 5.466511055e+01 1.88 1.709988419e+00 5.483935918e+00 5.081567418e+01 1.90 1.685703531e+00 4.857432114e+00 4.727908403e+01 1.92 1.662097593e+00 4.295397686e+00 4.402693664e+01 1.94 1.639130161e+00 3.790774022e+00 4.103366679e+01 1.96 1.616764880e+00 3.337333706e+00 3.827623864e+01 1.98 1.594968955e+00 2.929575635e+00 3.573387308e+01 2.00 1.573712689e+00 2.562634247e+00 3.338780690e+01 2.02 1.552969100e+00 2.232200841e+00 3.122107967e+01 2.04 1.532713588e+00 1.934455289e+00 2.921834501e+01 2.06 1.512923646e+00 1.666006670e+00 2.736570319e+01 2.08 1.493578615e+00 1.423841601e+00 2.565055249e+01 2.10 1.474659474e+00 1.205279201e+00 2.406145709e+01 2.12 1.456148654e+00 1.007931783e+00 2.258802945e+01 2.14 1.438029877e+00 8.296705002e-01 2.122082558e+01 2.16 1.420288025e+00 6.685952892e-01 1.995125155e+01 2.18 1.402909009e+00 5.230085340e-01 1.877148008e+01 2.20 1.385879673e+00 3.913919626e-01 1.767437595e+01 2.22 1.369187697e+00 2.723863571e-01 1.665342924e+01 2.24 1.352821521e+00 1.647737122e-01 1.570269558e+01 2.26 1.336770266e+00 6.746152749e-02 1.481674253e+01 2.28 1.321023681e+00 -2.053103542e-02 1.399060150e+01 2.30 1.305572081e+00 -1.000853678e-01 1.321972452e+01 2.32 1.290406301e+00 -1.719942034e-01 1.249994538e+01 2.34 1.275517653e+00 -2.369711589e-01 1.182744466e+01 2.36 1.260897885e+00 -2.956591800e-01 1.119871825e+01 2.38 1.246539150e+00 -3.486380251e-01 1.061054889e+01 2.40 1.232433971e+00 -3.964309044e-01 1.005998056e+01 2.42 1.218575218e+00 -4.395103744e-01 9.544295327e+00 2.44 1.204956079e+00 -4.783035775e-01 9.060992392e+00 2.46 1.191570040e+00 -5.131969036e-01 8.607769152e+00 2.48 1.178410865e+00 -5.445401409e-01 8.182504045e+00 2.50 1.165472576e+00 -5.726501770e-01 7.783241003e+00 2.52 1.152749438e+00 -5.978142994e-01 7.408175351e+00 2.54 1.140235944e+00 -6.202931448e-01 7.055641004e+00 2.56 1.127926797e+00 -6.403233333e-01 6.724098837e+00 2.58 1.115816906e+00 -6.581198267e-01 6.412126121e+00 2.60 1.103901367e+00 -6.738780389e-01 6.118406892e+00 2.62 1.092175453e+00 -6.877757273e-01 5.841723206e+00 2.64 1.080634609e+00 -6.999746899e-01 5.580947148e+00 2.66 1.069274440e+00 -7.106222876e-01 5.335033564e+00 2.68 1.058090700e+00 -7.198528127e-01 5.103013419e+00 2.70 1.047079290e+00 -7.277887186e-01 4.883987736e+00 2.72 1.036236248e+00 -7.345417267e-01 4.677122054e+00 2.74 1.025557740e+00 -7.402138228e-01 4.481641370e+00 2.76 1.015040058e+00 -7.448981553e-01 4.296825498e+00 2.78 1.004679613e+00 -7.486798451e-01 4.122004832e+00 2.80 9.944729288e-01 -7.516367166e-01 3.956556458e+00 2.82 9.844166359e-01 -7.538399576e-01 3.799900590e+00 2.84 9.745074698e-01 -7.553547162e-01 3.651497304e+00 2.86 9.647422645e-01 -7.562406400e-01 3.510843538e+00 2.88 9.551179488e-01 -7.565523651e-01 3.377470335e+00 2.90 9.456315426e-01 -7.563399578e-01 3.250940314e+00 2.92 9.362801528e-01 -7.556493158e-01 3.130845339e+00 2.94 9.270609702e-01 -7.545225315e-01 3.016804382e+00 2.96 9.179712662e-01 -7.529982221e-01 2.908461545e+00 2.98 9.090083893e-01 -7.511118290e-01 2.805484251e+00 3.00 9.001697625e-01 -7.488958897e-01 2.707561562e+00 3.02 8.914528806e-01 -7.463802858e-01 2.614402645e+00 3.04 8.828553072e-01 -7.435924677e-01 2.525735339e+00 3.06 8.743746723e-01 -7.405576595e-01 2.441304844e+00 3.08 8.660086700e-01 -7.372990459e-01 2.360872511e+00 3.10 8.577550562e-01 -7.338379419e-01 2.284214712e+00 3.12 8.496116464e-01 -7.301939482e-01 2.211121809e+00 3.14 8.415763135e-01 -7.263850926e-01 2.141397189e+00 3.16 8.336469861e-01 -7.224279589e-01 2.074856381e+00 3.18 8.258216462e-01 -7.183378055e-01 2.011326231e+00 3.20 8.180983280e-01 -7.141286725e-01 1.950644139e+00 3.22 8.104751154e-01 -7.098134807e-01 1.892657354e+00 3.24 8.029501410e-01 -7.054041218e-01 1.837222318e+00 3.26 7.955215844e-01 -7.009115406e-01 1.784204061e+00 3.28 7.881876702e-01 -6.963458110e-01 1.733475633e+00 3.30 7.809466671e-01 -6.917162049e-01 1.684917583e+00 3.32 7.737968865e-01 -6.870312560e-01 1.638417472e+00 3.34 7.667366807e-01 -6.822988176e-01 1.593869418e+00 3.36 7.597644420e-01 -6.775261165e-01 1.551173680e+00 3.38 7.528786013e-01 -6.727198016e-01 1.510236263e+00 3.40 7.460776271e-01 -6.678859891e-01 1.470968553e+00 3.42 7.393600241e-01 -6.630303041e-01 1.433286983e+00 3.44 7.327243323e-01 -6.581579180e-01 1.397112711e+00 3.46 7.261691259e-01 -6.532735842e-01 1.362371330e+00 3.48 7.196930122e-01 -6.483816696e-01 1.328992591e+00 3.50 7.132946309e-01 -6.434861848e-01 1.296910148e+00 3.52 7.069726525e-01 -6.385908107e-01 1.266061320e+00 3.54 7.007257784e-01 -6.336989243e-01 1.236386865e+00 3.56 6.945527390e-01 -6.288136212e-01 1.207830774e+00 3.58 6.884522935e-01 -6.239377374e-01 1.180340079e+00 3.60 6.824232291e-01 -6.190738686e-01 1.153864664e+00 3.62 6.764643597e-01 -6.142243885e-01 1.128357104e+00 3.64 6.705745255e-01 -6.093914655e-01 1.103772498e+00 3.66 6.647525926e-01 -6.045770782e-01 1.080068326e+00 3.68 6.589974514e-01 -5.997830296e-01 1.057204307e+00 3.70 6.533080168e-01 -5.950109603e-01 1.035142268e+00 3.72 6.476832270e-01 -5.902623605e-01 1.013846026e+00 3.74 6.421220433e-01 -5.855385817e-01 9.932812681e-01 3.76 6.366234488e-01 -5.808408465e-01 9.734154484e-01 3.78 6.311864486e-01 -5.761702586e-01 9.542176862e-01 3.80 6.258100686e-01 -5.715278118e-01 9.356586710e-01 3.82 6.204933555e-01 -5.669143979e-01 9.177105753e-01 3.84 6.152353756e-01 -5.623308145e-01 9.003469703e-01 3.86 6.100352148e-01 -5.577777720e-01 8.835427490e-01 3.88 6.048919780e-01 -5.532559003e-01 8.672740523e-01 3.90 5.998047884e-01 -5.487657547e-01 8.515182002e-01 3.92 5.947727871e-01 -5.443078215e-01 8.362536276e-01 3.94 5.897951330e-01 -5.398825232e-01 8.214598231e-01 3.96 5.848710017e-01 -5.354902235e-01 8.071172717e-01 3.98 5.799995856e-01 -5.311312314e-01 7.932074014e-01 4.00 5.751800933e-01 -5.268058059e-01 7.797125324e-01 4.02 5.704117491e-01 -5.225141593e-01 7.666158291e-01 4.04 5.656937928e-01 -5.182564610e-01 7.539012559e-01 4.06 5.610254792e-01 -5.140328409e-01 7.415535342e-01 4.08 5.564060776e-01 -5.098433922e-01 7.295581029e-01 4.10 5.518348719e-01 -5.056881746e-01 7.179010810e-01 4.12 5.473111597e-01 -5.015672167e-01 7.065692320e-01 4.14 5.428342522e-01 -4.974805185e-01 6.955499303e-01 4.16 5.384034739e-01 -4.934280537e-01 6.848311301e-01 4.18 5.340181624e-01 -4.894097719e-01 6.744013356e-01 4.20 5.296776677e-01 -4.854256003e-01 6.642495726e-01 4.22 5.253813523e-01 -4.814754459e-01 6.543653625e-01 4.24 5.211285907e-01 -4.775591970e-01 6.447386967e-01 4.26 5.169187691e-01 -4.736767247e-01 6.353600135e-01 4.28 5.127512854e-01 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