# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--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 2022-10-04 r Al Zr Al Al Zr Zr 0.02 1.255861416e+02 4.975659951e+02 2.818452261e+02 0.04 1.227297989e+02 4.734661677e+02 2.716022120e+02 0.06 1.198526534e+02 4.504710482e+02 2.617090014e+02 0.08 1.169622233e+02 4.285317592e+02 2.521541272e+02 0.10 1.140654256e+02 4.076015248e+02 2.429264880e+02 0.12 1.111686129e+02 3.876355823e+02 2.340153361e+02 0.14 1.082776082e+02 3.685910980e+02 2.254102665e+02 0.16 1.053977377e+02 3.504270862e+02 2.171012066e+02 0.18 1.025338620e+02 3.331043316e+02 2.090784055e+02 0.20 9.969040551e+01 3.165853147e+02 2.013324239e+02 0.22 9.687138407e+01 3.008341406e+02 1.938541244e+02 0.24 9.408043147e+01 2.858164704e+02 1.866346624e+02 0.26 9.132082406e+01 2.714994556e+02 1.796654763e+02 0.28 8.859550428e+01 2.578516748e+02 1.729382790e+02 0.30 8.590710274e+01 2.448430740e+02 1.664450495e+02 0.32 8.325795904e+01 2.324449081e+02 1.601780241e+02 0.34 8.065014156e+01 2.206296856e+02 1.541296885e+02 0.36 7.808546595e+01 2.093711156e+02 1.482927701e+02 0.38 7.556551266e+01 1.986440565e+02 1.426602302e+02 0.40 7.309164346e+01 1.884244672e+02 1.372252568e+02 0.42 7.066501696e+01 1.786893602e+02 1.319812575e+02 0.44 6.828660327e+01 1.694167570e+02 1.269218523e+02 0.46 6.595719780e+01 1.605856445e+02 1.220408673e+02 0.48 6.367743417e+01 1.521759341e+02 1.173323280e+02 0.50 6.144779652e+01 1.441684221e+02 1.127904528e+02 0.52 5.926863087e+01 1.365447517e+02 1.084096475e+02 0.54 5.714015602e+01 1.292873767e+02 1.041844987e+02 0.56 5.506247358e+01 1.223795268e+02 1.001097687e+02 0.58 5.303557757e+01 1.158051742e+02 9.618038942e+01 0.60 5.105936330e+01 1.095490017e+02 9.239145742e+01 0.62 4.913363579e+01 1.035963717e+02 8.873822851e+01 0.64 4.725811756e+01 9.793329764e+01 8.521611275e+01 0.66 4.543245607e+01 9.254641511e+01 8.182066956e+01 0.68 4.365623057e+01 8.742295541e+01 7.854760298e+01 0.70 4.192895856e+01 8.255071965e+01 7.539275708e+01 0.72 4.025010182e+01 7.791805401e+01 7.235211152e+01 0.74 3.861907206e+01 7.351382612e+01 6.942177724e+01 0.76 3.703523621e+01 6.932740242e+01 6.659799230e+01 0.78 3.549792127e+01 6.534862644e+01 6.387711779e+01 0.80 3.400641899e+01 6.156779801e+01 6.125563398e+01 0.82 3.255999006e+01 5.797565340e+01 5.873013648e+01 0.84 3.115786816e+01 5.456334624e+01 5.629733254e+01 0.86 2.979926360e+01 5.132242927e+01 5.395403757e+01 0.88 2.848336681e+01 4.824483692e+01 5.169717161e+01 0.90 2.720935149e+01 4.532286851e+01 4.952375600e+01 0.92 2.597637762e+01 4.254917229e+01 4.743091019e+01 0.94 2.478359414e+01 3.991673010e+01 4.541584853e+01 0.96 2.363014157e+01 3.741884268e+01 4.347587729e+01 0.98 2.251515425e+01 3.504911564e+01 4.160839168e+01 1.00 2.143776261e+01 3.280144599e+01 3.981087301e+01 1.02 2.039709507e+01 3.067000929e+01 3.808088591e+01 1.04 1.939227992e+01 2.864924733e+01 3.641607568e+01 1.06 1.842244700e+01 2.673385628e+01 3.481416569e+01 1.08 1.748672920e+01 2.491877551e+01 3.327295483e+01 1.10 1.658426391e+01 2.319917670e+01 3.179031514e+01 1.12 1.571419427e+01 2.157045353e+01 3.036418938e+01 1.14 1.487567035e+01 2.002821184e+01 2.899258883e+01 1.16 1.406785020e+01 1.856826013e+01 2.767359099e+01 1.18 1.328990081e+01 1.718660052e+01 2.640533751e+01 1.20 1.254099894e+01 1.587942013e+01 2.518603207e+01 1.22 1.182033195e+01 1.464308278e+01 2.401393838e+01 1.24 1.112709841e+01 1.347412112e+01 2.288737825e+01 1.26 1.046050877e+01 1.236922907e+01 2.180472969e+01 1.28 9.819785842e+00 1.132525456e+01 2.076442508e+01 1.30 9.204165331e+00 1.033919268e+01 1.976494941e+01 1.32 8.612896184e+00 9.408179063e+00 1.880483854e+01 1.34 8.045240965e+00 8.529483548e+00 1.788267759e+01 1.36 7.500476141e+00 7.700504203e+00 1.699709928e+01 1.38 6.977892327e+00 6.918761522e+00 1.614678241e+01 1.40 6.476794478e+00 6.181892917e+00 1.533045033e+01 1.42 5.996502047e+00 5.487647452e+00 1.454686949e+01 1.44 5.536349094e+00 4.833880779e+00 1.379484800e+01 1.46 5.095684364e+00 4.218550315e+00 1.307323430e+01 1.48 4.673871329e+00 3.639710615e+00 1.238091580e+01 1.50 4.270288200e+00 3.095508934e+00 1.171681760e+01 1.52 3.884327905e+00 2.584181000e+00 1.107990127e+01 1.54 3.515398053e+00 2.104046941e+00 1.046916358e+01 1.56 3.162920857e+00 1.653507402e+00 9.883635404e+00 1.58 2.826333054e+00 1.231039825e+00 9.322380533e+00 1.60 2.505085785e+00 8.351948862e-01 8.784494604e+00 1.62 2.198644474e+00 4.645930838e-01 8.269104028e+00 1.64 1.906488679e+00 1.179214904e-01 7.775364959e+00 1.66 1.628111936e+00 -2.060693729e-01 7.302462296e+00 1.68 1.363021577e+00 -5.085685047e-01 6.849608717e+00 1.70 1.110738550e+00 -7.907072657e-01 6.416043739e+00 1.72 8.707972066e-01 -1.053562096e+00 6.001032808e+00 1.74 6.427450875e-01 -1.298157095e+00 5.603866422e+00 1.76 4.261426821e-01 -1.525466492e+00 5.223859272e+00 1.78 2.205631640e-01 -1.736416999e+00 4.860349417e+00 1.80 2.559209649e-02 -1.931890048e+00 4.512697480e+00 1.82 -1.591729091e-01 -2.112723926e+00 4.180285869e+00 1.84 -3.341225913e-01 -2.279715808e+00 3.862518025e+00 1.86 -4.996365132e-01 -2.433623687e+00 3.558817686e+00 1.88 -6.560836402e-01 -2.575168225e+00 3.268628177e+00 1.90 -8.038230378e-01 -2.705034498e+00 2.991411724e+00 1.92 -9.432047219e-01 -2.823873672e+00 2.726648780e+00 1.94 -1.074570684e+00 -2.932304590e+00 2.473837382e+00 1.96 -1.198256107e+00 -3.030915288e+00 2.232492516e+00 1.98 -1.314590787e+00 -3.120264441e+00 2.002145509e+00 2.00 -1.423900756e+00 -3.200882735e+00 1.782343431e+00 2.02 -1.526510091e+00 -3.273274180e+00 1.572648522e+00 2.04 -1.622742857e+00 -3.337917361e+00 1.372637633e+00 2.06 -1.712925145e+00 -3.395266632e+00 1.181901678e+00 2.08 -1.797387092e+00 -3.445753256e+00 1.000045107e+00 2.10 -1.876464798e+00 -3.489786487e+00 8.266853956e-01 2.12 -1.950501992e+00 -3.527754616e+00 6.614525446e-01 2.14 -2.019851319e+00 -3.560025955e+00 5.039885969e-01 2.16 -2.084875085e+00 -3.586949789e+00 3.539471670e-01 2.18 -2.145945302e+00 -3.608857281e+00 2.109929869e-01 2.20 -2.203442897e+00 -3.626062332e+00 7.480146351e-02 2.22 -2.257755946e+00 -3.638862415e+00 -5.494174975e-02 2.24 -2.309276833e+00 -3.647539358e+00 -1.785411658e-01 2.26 -2.358398263e+00 -3.652360103e+00 -2.962918656e-01 2.28 -2.405508119e+00 -3.653577425e+00 -4.084798835e-01 2.30 -2.450983191e+00 -3.651430623e+00 -5.153825779e-01 2.32 -2.495181898e+00 -3.646146177e+00 -6.172689890e-01 2.34 -2.538436178e+00 -3.637938375e+00 -7.144001775e-01 2.36 -2.581042837e+00 -3.627009920e+00 -8.070295482e-01 2.38 -2.623254716e+00 -3.613552494e+00 -8.954031558e-01 2.40 -2.665272147e+00 -3.597747314e+00 -9.797599892e-01 2.42 -2.707235238e+00 -3.579765648e+00 -1.060332236e+00 2.44 -2.749217587e+00 -3.559769318e+00 -1.137345525e+00 2.46 -2.791222052e+00 -3.537911170e+00 -1.211019137e+00 2.48 -2.833179156e+00 -3.514335532e+00 -1.281566194e+00 2.50 -2.874948601e+00 -3.489178643e+00 -1.349193812e+00 2.52 -2.916324193e+00 -3.462569063e+00 -1.414103220e+00 2.54 -2.957042218e+00 -3.434628069e+00 -1.476489837e+00 2.56 -2.996793004e+00 -3.405470026e+00 -1.536543309e+00 2.58 -3.035235106e+00 -3.375202742e+00 -1.594447487e+00 2.60 -3.072011223e+00 -3.343927806e+00 -1.650380362e+00 2.62 -3.106764779e+00 -3.311740911e+00 -1.704513927e+00 2.64 -3.139155983e+00 -3.278732161e+00 -1.757013976e+00 2.66 -3.168876224e+00 -3.244986358e+00 -1.808039834e+00 2.68 -3.195659852e+00 -3.210583283e+00 -1.857743991e+00 2.70 -3.219292693e+00 -3.175597959e+00 -1.906271664e+00 2.72 -3.239616982e+00 -3.140100899e+00 -1.953760253e+00 2.74 -3.256532791e+00 -3.104158342e+00 -2.000338710e+00 2.76 -3.269996302e+00 -3.067832486e+00 -2.046126795e+00 2.78 -3.280015553e+00 -3.031181694e+00 -2.091234240e+00 2.80 -3.286644341e+00 -2.994260704e+00 -2.135759802e+00 2.82 -3.289975046e+00 -2.957120820e+00 -2.179790237e+00 2.84 -3.290131024e+00 -2.919810094e+00 -2.223399177e+00 2.86 -3.287259135e+00 -2.882373503e+00 -2.266645954e+00 2.88 -3.281522802e+00 -2.844853116e+00 -2.309574381e+00 2.90 -3.273095926e+00 -2.807288246e+00 -2.352211533e+00 2.92 -3.262160415e+00 -2.769715602e+00 -2.394566561e+00 2.94 -3.248902621e+00 -2.732169432e+00 -2.436629608e+00 2.96 -3.233505992e+00 -2.694681656e+00 -2.478370878e+00 2.98 -3.216148310e+00 -2.657281993e+00 -2.519739938e+00 3.00 -3.196999953e+00 -2.619998079e+00 -2.560665323e+00 3.02 -3.176222749e+00 -2.582855589e+00 -2.601054543e+00 3.04 -3.153969307e+00 -2.545878339e+00 -2.640794553e+00 3.06 -3.130382717e+00 -2.509088392e+00 -2.679752784e+00 3.08 -3.105596525e+00 -2.472506156e+00 -2.717778771e+00 3.10 -3.079734911e+00 -2.436150476e+00 -2.754706433e+00 3.12 -3.052913017e+00 -2.400038722e+00 -2.790357003e+00 3.14 -3.025237356e+00 -2.364186873e+00 -2.824542580e+00 3.16 -2.996806283e+00 -2.328609594e+00 -2.857070224e+00 3.18 -2.967710501e+00 -2.293320316e+00 -2.887746484e+00 3.20 -2.938033560e+00 -2.258331301e+00 -2.916382193e+00 3.22 -2.907852370e+00 -2.223653713e+00 -2.942797338e+00 3.24 -2.877237679e+00 -2.189297682e+00 -2.966825796e+00 3.26 -2.846254542e+00 -2.155272363e+00 -2.988319705e+00 3.28 -2.814962761e+00 -2.121585992e+00 -3.007153282e+00 3.30 -2.783417290e+00 -2.088245946e+00 -3.023225890e+00 3.32 -2.751668629e+00 -2.055258788e+00 -3.036464242e+00 3.34 -2.719763166e+00 -2.022630320e+00 -3.046823665e+00 3.36 -2.687743512e+00 -1.990365626e+00 -3.054288402e+00 3.38 -2.655648803e+00 -1.958469120e+00 -3.058871011e+00 3.40 -2.623514970e+00 -1.926944584e+00 -3.060610950e+00 3.42 -2.591374999e+00 -1.895795207e+00 -3.059572472e+00 3.44 -2.559259163e+00 -1.865023624e+00 -3.055842004e+00 3.46 -2.527195232e+00 -1.834631952e+00 -3.049525151e+00 3.48 -2.495208672e+00 -1.804621819e+00 -3.040743501e+00 3.50 -2.463322821e+00 -1.774994401e+00 -3.029631358e+00 3.52 -2.431559056e+00 -1.745750448e+00 -3.016332538e+00 3.54 -2.399936939e+00 -1.716890312e+00 -3.000997319e+00 3.56 -2.368474358e+00 -1.688413975e+00 -2.983779619e+00 3.58 -2.337187652e+00 -1.660321076e+00 -2.964834455e+00 3.60 -2.306091726e+00 -1.632610931e+00 -2.944315716e+00 3.62 -2.275200161e+00 -1.605282558e+00 -2.922374249e+00 3.64 -2.244525306e+00 -1.578334696e+00 -2.899156282e+00 3.66 -2.214078375e+00 -1.551765829e+00 -2.874802149e+00 3.68 -2.183869524e+00 -1.525574200e+00 -2.849445312e+00 3.70 -2.153907932e+00 -1.499757833e+00 -2.823211655e+00 3.72 -2.124201867e+00 -1.474314548e+00 -2.796219010e+00 3.74 -2.094758757e+00 -1.449241977e+00 -2.768576904e+00 3.76 -2.065585245e+00 -1.424537579e+00 -2.740386480e+00 3.78 -2.036687247e+00 -1.400198655e+00 -2.711740574e+00 3.80 -2.008070005e+00 -1.376222359e+00 -2.682723909e+00 3.82 -1.979738132e+00 -1.352605714e+00 -2.653413398e+00 3.84 -1.951695659e+00 -1.329345622e+00 -2.623878508e+00 3.86 -1.923946072e+00 -1.306438873e+00 -2.594181683e+00 3.88 -1.896492358e+00 -1.283882161e+00 -2.564378804e+00 3.90 -1.869337032e+00 -1.261672089e+00 -2.534519664e+00 3.92 -1.842482175e+00 -1.239805179e+00 -2.504648451e+00 3.94 -1.815929464e+00 -1.218277882e+00 -2.474804227e+00 3.96 -1.789680199e+00 -1.197086586e+00 -2.445021400e+00 3.98 -1.763735334e+00 -1.176227624e+00 -2.415330164e+00 4.00 -1.738095497e+00 -1.155697279e+00 -2.385756933e+00 4.02 -1.712761015e+00 -1.135491793e+00 -2.356324733e+00 4.04 -1.687731937e+00 -1.115607374e+00 -2.327053578e+00 4.06 -1.663008054e+00 -1.096040198e+00 -2.297960808e+00 4.08 -1.638588915e+00 -1.076786419e+00 -2.269061403e+00 4.10 -1.614473850e+00 -1.057842172e+00 -2.240368261e+00 4.12 -1.590661981e+00 -1.039203577e+00 -2.211892462e+00 4.14 -1.567152241e+00 -1.020866746e+00 -2.183643484e+00 4.16 -1.543943388e+00 -1.002827784e+00 -2.155629415e+00 4.18 -1.521034017e+00 -9.850827973e-01 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