# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--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 2022-05-24 r Al Al Al Mn Al Pd Mn Mn Mn Pd Pd Pd 0.02 -1.337043941e+09 -1.831936973e+10 -1.709519526e+08 6.003225001e+08 -4.687273870e+09 -7.015814009e+03 0.04 -1.201755843e+09 -1.645632169e+10 -1.536544913e+08 5.392709097e+08 -4.210587672e+09 -6.825128696e+03 0.06 -1.078731109e+09 -1.476293322e+10 -1.379249739e+08 4.837790036e+08 -3.777311067e+09 -6.637946813e+03 0.08 -9.669894034e+08 -1.322557167e+10 -1.236380591e+08 4.334000468e+08 -3.383955981e+09 -6.454232708e+03 0.10 -8.656170735e+08 -1.183157559e+10 -1.106769309e+08 3.877191274e+08 -3.027282813e+09 -6.273956993e+03 0.12 -7.737651598e+08 -1.056914661e+10 -9.893304491e+07 3.463496184e+08 -2.704272811e+09 -6.097085185e+03 0.14 -6.906457698e+08 -9.427337726e+09 -8.830566456e+07 3.089327916e+08 -2.412125049e+09 -5.923584857e+03 0.16 -6.155252125e+08 -8.395991120e+09 -7.870098315e+07 2.751357785e+08 -2.148240519e+09 -5.753423880e+03 0.18 -5.477260334e+08 -7.465678846e+09 -7.003238415e+07 2.446496298e+08 -1.910206966e+09 -5.586569523e+03 0.20 -4.866169890e+08 -6.627680301e+09 -6.221915942e+07 2.171885743e+08 -1.695793109e+09 -5.422991735e+03 0.22 -4.316171180e+08 -5.873912875e+09 -5.518702967e+07 1.924877484e+08 -1.502930917e+09 -5.262655757e+03 0.24 -3.821863487e+08 -5.196912309e+09 -4.886694359e+07 1.703025509e+08 -1.329710559e+09 -5.105527531e+03 0.26 -3.378281000e+08 -4.589785423e+09 -4.319541036e+07 1.504070951e+08 -1.174368331e+09 -4.951577478e+03 0.28 -2.980820826e+08 -4.046172134e+09 -3.811357932e+07 1.325929632e+08 -1.035276922e+09 -4.800775415e+03 0.30 -2.625263679e+08 -3.560212862e+09 -3.356750443e+07 1.166681393e+08 -9.109370855e+08 -4.653081981e+03 0.32 -2.307704987e+08 -3.126519270e+09 -2.950726346e+07 1.024560492e+08 -7.999701441e+08 -4.508472119e+03 0.34 -2.024560192e+08 -2.740131059e+09 -2.588702573e+07 8.979414555e+07 -7.011069417e+08 -4.366907350e+03 0.36 -1.772540037e+08 -2.396501763e+09 -2.266473618e+07 7.853344227e+07 -6.131842050e+08 -4.228360056e+03 0.38 -1.548626801e+08 -2.091456343e+09 -1.980181145e+07 6.853712481e+07 -5.351336967e+08 -4.092794383e+03 0.40 -1.350056142e+08 -1.821175939e+09 -1.726290782e+07 5.968005031e+07 -4.659783110e+08 -3.960181205e+03 0.42 -1.174295019e+08 -1.582166967e+09 -1.501563888e+07 5.184773505e+07 -4.048241677e+08 -3.830484579e+03 0.44 -1.019032020e+08 -1.371240584e+09 -1.303045185e+07 4.493568160e+07 -3.508553588e+08 -3.703675100e+03 0.46 -8.821580085e+07 -1.185487334e+09 -1.128038020e+07 3.884854797e+07 -3.033274613e+08 -3.579718537e+03 0.48 -7.617532388e+07 -1.022258712e+09 -9.740878829e+06 3.349954339e+07 -2.615628194e+08 -3.458582256e+03 0.50 -6.560675354e+07 -8.791464955e+08 -8.389570722e+06 2.880975104e+07 -2.249452567e+08 -3.340235332e+03 0.52 -5.635142371e+07 -7.539661232e+08 -7.206169470e+06 2.470758338e+07 -1.929158231e+08 -3.224644116e+03 0.54 -4.826537746e+07 -6.447368622e+08 -6.172269328e+06 2.112813228e+07 -1.649677209e+08 -3.111777099e+03 0.56 -4.121835078e+07 -5.496674341e+08 -5.271215269e+06 1.801269797e+07 -1.406426267e+08 -3.001602153e+03 0.58 -3.509257366e+07 -4.671407049e+08 -4.487949692e+06 1.530828731e+07 -1.195267740e+08 -2.894085550e+03 0.60 -2.978185236e+07 -3.956984640e+08 -3.808895095e+06 1.296711503e+07 -1.012470593e+08 -2.789194488e+03 0.62 -2.519056754e+07 -3.340287341e+08 -3.221825971e+06 1.094618789e+07 -8.546779442e+07 -2.686899701e+03 0.64 -2.123277465e+07 -2.809550500e+08 -2.715753791e+06 9.206953287e+06 -7.188796370e+07 -2.587165107e+03 0.66 -1.783144165e+07 -2.354210890e+08 -2.280829545e+06 7.714795723e+06 -6.023729194e+07 -2.489959999e+03 0.68 -1.491760303e+07 -1.964846048e+08 -1.908235521e+06 6.438837890e+06 -5.027469216e+07 -2.395324857e+03 0.70 -1.242969031e+07 -1.633032789e+08 -1.590099806e+06 5.351477117e+06 -4.178464471e+07 -2.303143179e+03 0.72 -1.031284968e+07 -1.351292331e+08 -1.319409065e+06 4.428205488e+06 -3.457579277e+07 -2.213272165e+03 0.74 -8.518343285e+06 -1.112970221e+08 -1.089931861e+06 3.647216433e+06 -2.847787232e+07 -2.125687755e+03 0.76 -7.002938469e+06 -9.121849003e+07 -8.961406274e+05 2.989236087e+06 -2.334039452e+07 -2.040361487e+03 0.78 -5.728433389e+06 -7.437361929e+07 -7.331510193e+05 2.437223501e+06 -1.903030496e+07 -1.957267439e+03 0.80 -4.661121849e+06 -6.030452704e+07 -5.966534845e+05 1.976173851e+06 -1.543044712e+07 -1.876379859e+03 0.82 -3.771374730e+06 -4.860945197e+07 -4.828597489e+05 1.592921403e+06 -1.243802399e+07 -1.797671747e+03 0.84 -3.033220789e+06 -3.893675444e+07 -3.884492194e+05 1.275942903e+06 -9.963062899e+06 -1.721116807e+03 0.86 -2.423957932e+06 -3.097929195e+07 -3.105192824e+05 1.015173266e+06 -7.926976438e+06 -1.646688999e+03 0.88 -1.923819540e+06 -2.447033931e+07 -2.465426420e+05 8.018718743e+05 -6.261518541e+06 -1.574361571e+03 0.90 -1.515648738e+06 -1.917873311e+07 -1.943256727e+05 6.284634637e+05 -4.907542148e+06 -1.504106320e+03 0.92 -1.184608590e+06 -1.490505341e+07 -1.519713673e+05 4.884130023e+05 -3.814022240e+06 -1.435898754e+03 0.94 -9.179230216e+05 -1.147792274e+07 -1.178462112e+05 3.761044080e+05 -2.937108891e+06 -1.369710457e+03 0.96 -7.046375143e+05 -8.750711739e+06 -9.054958647e+04 2.867325950e+05 -2.239284368e+06 -1.305515538e+03 0.98 -5.353956429e+05 -6.598574432e+06 -6.888520084e+04 2.162063170e+05 -1.688604548e+06 -1.243286225e+03 1.00 -4.022486431e+05 -4.915713587e+06 -5.183673956e+04 1.610585572e+05 -1.257999237e+06 -1.182996197e+03 1.02 -2.984782808e+05 -3.612983685e+06 -3.854521815e+04 1.183679765e+05 -9.246588552e+05 -1.124619209e+03 1.04 -2.184346166e+05 -2.615694153e+06 -2.828823998e+04 8.568692573e+04 -6.694723546e+05 -1.068126739e+03 1.06 -1.573970168e+05 -1.861658630e+06 -2.046222553e+04 6.097752114e+04 -4.765281045e+05 -1.013492933e+03 1.08 -1.114455690e+05 -1.299459060e+06 -1.456597205e+04 4.255475864e+04 -3.326697306e+05 -9.606897599e+02 1.10 -7.734855038e+04 -8.868949430e+05 -1.018626605e+04 2.903569603e+04 -2.270993344e+05 -9.096900003e+02 1.12 -5.246141303e+04 -5.896196572e+05 -6.984967563e+03 1.929476522e+04 -1.510285745e+05 -8.604669253e+02 1.14 -3.463893274e+04 -3.799312310e+05 -4.687778128e+03 1.242414606e+04 -9.736926752e+04 -8.129928150e+02 1.16 -2.215702577e+04 -2.357155222e+05 -3.074244554e+03 7.699134245e+03 -6.046298451e+04 -7.672402609e+02 1.18 -1.364465292e+04 -1.395210197e+05 -1.969052516e+03 4.547822550e+03 -3.584432370e+04 -7.231817900e+02 1.20 -8.024466328e+03 -7.775582006e+04 -1.234437735e+03 2.524785670e+03 -2.003544423e+04 -6.807897701e+02 1.22 -4.461393390e+03 -3.999544114e+04 -7.636123727e+02 1.288397220e+03 -1.036895802e+04 -6.400365721e+02 1.24 -2.318351508e+03 -1.838587311e+04 -4.751027987e+02 5.812674829e+02 -4.835190752e+03 -6.008943908e+02 1.26 -1.118388580e+03 -7.137386761e+03 -3.079089272e+02 2.136554873e+02 -1.952663105e+03 -5.633354919e+02 1.28 -5.124874200e+02 -2.094783557e+03 -2.173880764e+02 4.938583045e+01 -6.581316662e+02 -5.273318705e+02 1.30 -2.524556846e+02 -3.774589468e+02 -1.717885995e+02 -5.946498396e+00 -2.144919104e+02 -4.928556047e+02 1.32 -1.682705601e+02 -8.033141328e+01 -1.493532385e+02 -1.477697383e+01 -1.342552238e+02 -4.598785982e+02 1.34 -1.493428226e+02 -7.041284883e+01 -1.359239747e+02 -1.424142629e+01 -1.273300664e+02 -4.283726336e+02 1.36 -1.359921241e+02 -6.051952248e+01 -1.238398023e+02 -1.370221509e+01 -1.198414551e+02 -3.983094936e+02 1.38 -1.222799554e+02 -5.142514608e+01 -1.122547849e+02 -1.310582478e+01 -1.123478475e+02 -3.696607108e+02 1.40 -1.093282025e+02 -4.321428118e+01 -1.013368134e+02 -1.247346820e+01 -1.050170557e+02 -3.423977027e+02 1.42 -9.724362818e+01 -3.587992576e+01 -9.110701494e+01 -1.182960522e+01 -9.791733307e+01 -3.164919116e+02 1.44 -8.603708882e+01 -2.939088361e+01 -8.156224136e+01 -1.119438893e+01 -9.108326094e+01 -2.919142770e+02 1.46 -7.569509753e+01 -2.370638123e+01 -7.269045380e+01 -1.058314972e+01 -8.453358982e+01 -2.686357108e+02 1.48 -6.619469799e+01 -1.878101580e+01 -6.447543846e+01 -1.000690133e+01 -7.827800676e+01 -2.466265590e+02 1.50 -5.750755510e+01 -1.456678693e+01 -5.689864657e+01 -9.472989064e+00 -7.232070069e+01 -2.258568708e+02 1.52 -4.960245781e+01 -1.101412575e+01 -4.994008502e+01 -8.985734172e+00 -6.666207826e+01 -2.062959524e+02 1.54 -4.244639911e+01 -8.072441647e+00 -4.357758477e+01 -8.546981794e+00 -6.129998834e+01 -1.879118606e+02 1.56 -3.600524079e+01 -5.690447099e+00 -3.779027752e+01 -8.156590878e+00 -5.623039421e+01 -1.706722897e+02 1.58 -3.024407891e+01 -3.816367210e+00 -3.255628530e+01 -7.812867625e+00 -5.144792839e+01 -1.545436899e+02 1.60 -2.512751207e+01 -2.398084928e+00 -2.785058259e+01 -7.512923347e+00 -4.694630721e+01 -1.394899422e+02 1.62 -2.061977682e+01 -1.383240733e+00 -2.364723027e+01 -7.253009525e+00 -4.271859885e+01 -1.254733765e+02 1.64 -1.668487718e+01 -7.193135761e-01 -1.992047369e+01 -7.028793913e+00 -3.875741937e+01 -1.124552850e+02 1.66 -1.328667087e+01 -3.536778731e-01 -1.664382667e+01 -6.835610554e+00 -3.505513549e+01 -1.003958134e+02 1.68 -1.038891750e+01 -2.336578167e-01 -1.378993841e+01 -6.668657383e+00 -3.160400726e+01 -8.925386245e+01 1.70 -7.955353417e+00 -3.065649259e-01 -1.133093367e+01 -6.523185623e+00 -2.839630326e+01 -7.898805867e+01 1.72 -5.949714972e+00 -5.197438347e-01 -9.238873414e+00 -6.394635417e+00 -2.542439890e+01 -6.955670523e+01 1.74 -4.335780930e+00 -8.205970968e-01 -7.486092128e+00 -6.278754413e+00 -2.268086016e+01 -6.091827240e+01 1.76 -3.077398179e+00 -1.156624995e+00 -6.045374168e+00 -6.171665573e+00 -2.015851708e+01 -5.303177470e+01 1.78 -2.138469574e+00 -1.476392275e+00 -4.889680455e+00 -6.069771544e+00 -1.785046977e+01 -4.585652273e+01 1.80 -1.481976912e+00 -1.758958633e+00 -3.991538240e+00 -5.965430567e+00 -1.574836199e+01 -3.935633653e+01 1.82 -1.070012715e+00 -2.010660499e+00 -3.323012700e+00 -5.855415394e+00 -1.384233185e+01 -3.349890216e+01 1.84 -8.647898312e-01 -2.233955568e+00 -2.856172306e+00 -5.740763545e+00 -1.212275060e+01 -2.825145968e+01 1.86 -8.284963118e-01 -2.431724220e+00 -2.563110269e+00 -5.621878020e+00 -1.057994662e+01 -2.358142612e+01 1.88 -9.233301177e-01 -2.606409427e+00 -2.415973230e+00 -5.499212933e+00 -9.204282796e+00 -1.945625147e+01 1.90 -1.111489079e+00 -2.760205526e+00 -2.386913752e+00 -5.373202751e+00 -7.986130955e+00 -1.584343608e+01 1.92 -1.355172632e+00 -2.895070751e+00 -2.448104066e+00 -5.244255047e+00 -6.915879059e+00 -1.271049988e+01 1.94 -1.616580689e+00 -3.012755125e+00 -2.571736152e+00 -5.112756297e+00 -5.983927175e+00 -1.002500885e+01 1.96 -1.860716713e+00 -3.114825713e+00 -2.730006505e+00 -4.979078258e+00 -5.180683125e+00 -7.754548670e+00 1.98 -2.080988207e+00 -3.202684771e+00 -2.895123418e+00 -4.843564073e+00 -4.496568277e+00 -5.866726717e+00 2.00 -2.280494295e+00 -3.277594800e+00 -3.043495603e+00 -4.706543908e+00 -3.922011173e+00 -4.329160158e+00 2.02 -2.461053076e+00 -3.340685690e+00 -3.174199222e+00 -4.568332482e+00 -3.447445576e+00 -3.109488944e+00 2.04 -2.624361304e+00 -3.392974823e+00 -3.289039196e+00 -4.429223778e+00 -3.063315577e+00 -2.175363043e+00 2.06 -2.771964999e+00 -3.435382030e+00 -3.389554102e+00 -4.289499365e+00 -2.760071964e+00 -1.494440553e+00 2.08 -2.905244801e+00 -3.468730854e+00 -3.477041601e+00 -4.149423346e+00 -2.528166719e+00 -1.034388988e+00 2.10 -3.025448539e+00 -3.493768455e+00 -3.552686281e+00 -4.009248369e+00 -2.358059664e+00 -7.628827073e-01 2.12 -3.133701511e+00 -3.511168863e+00 -3.617540180e+00 -3.869213607e+00 -2.240215992e+00 -6.476044073e-01 2.14 -3.231018148e+00 -3.521541761e+00 -3.672541595e+00 -3.729541718e+00 -2.165100288e+00 -6.562408810e-01 2.16 -3.318315739e+00 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