# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--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 Ta Ta Ta Al Al 0.02 3.430885549e+03 4.029697729e+02 4.975659951e+02 0.04 3.253635443e+03 3.867169265e+02 4.734661677e+02 0.06 3.085249825e+03 3.711201738e+02 4.504710482e+02 0.08 2.925299166e+03 3.561454067e+02 4.285317592e+02 0.10 2.773373698e+03 3.417614277e+02 4.076015248e+02 0.12 2.629082627e+03 3.279395961e+02 3.876355823e+02 0.14 2.492053363e+03 3.146535210e+02 3.685910980e+02 0.16 2.361930771e+03 3.018787976e+02 3.504270862e+02 0.18 2.238376424e+03 2.895927772e+02 3.331043316e+02 0.20 2.121067891e+03 2.777743700e+02 3.165853147e+02 0.22 2.009698040e+03 2.664038733e+02 3.008341406e+02 0.24 1.903974360e+03 2.554628231e+02 2.858164704e+02 0.26 1.803618310e+03 2.449338652e+02 2.714994556e+02 0.28 1.708364690e+03 2.348006440e+02 2.578516748e+02 0.30 1.617961037e+03 2.250477046e+02 2.448430740e+02 0.32 1.532167039e+03 2.156604089e+02 2.324449081e+02 0.34 1.450753980e+03 2.066248619e+02 2.206296856e+02 0.36 1.373504200e+03 1.979278471e+02 2.093711156e+02 0.38 1.300210580e+03 1.895567706e+02 1.986440565e+02 0.40 1.230676052e+03 1.814996116e+02 1.884244672e+02 0.42 1.164713127e+03 1.737448789e+02 1.786893602e+02 0.44 1.102143442e+03 1.662815731e+02 1.694167570e+02 0.46 1.042797329e+03 1.590991524e+02 1.605856445e+02 0.48 9.865134040e+02 1.521875028e+02 1.521759341e+02 0.50 9.331381730e+02 1.455369115e+02 1.441684221e+02 0.52 8.825256555e+02 1.391380427e+02 1.365447517e+02 0.54 8.345370264e+02 1.329819169e+02 1.292873767e+02 0.56 7.890402733e+02 1.270598909e+02 1.223795268e+02 0.58 7.459098698e+02 1.213636407e+02 1.158051742e+02 0.60 7.050264646e+02 1.158851461e+02 1.095490017e+02 0.62 6.662765839e+02 1.106166753e+02 1.035963717e+02 0.64 6.295523485e+02 1.055507727e+02 9.793329764e+01 0.66 5.947512043e+02 1.006802462e+02 9.254641511e+01 0.68 5.617756640e+02 9.599815604e+01 8.742295541e+01 0.70 5.305330634e+02 9.149780433e+01 8.255071965e+01 0.72 5.009353268e+02 8.717272552e+01 7.791805401e+01 0.74 4.728987448e+02 8.301667718e+01 7.351382612e+01 0.76 4.463437627e+02 7.902363152e+01 6.932740242e+01 0.78 4.211947781e+02 7.518776736e+01 6.534862644e+01 0.80 3.973799488e+02 7.150346256e+01 6.156779801e+01 0.82 3.748310099e+02 6.796528684e+01 5.797565340e+01 0.84 3.534830990e+02 6.456799496e+01 5.456334624e+01 0.86 3.332745907e+02 6.130652027e+01 5.132242927e+01 0.88 3.141469380e+02 5.817596847e+01 4.824483692e+01 0.90 2.960445218e+02 5.517161170e+01 4.532286851e+01 0.92 2.789145079e+02 5.228888292e+01 4.254917229e+01 0.94 2.627067105e+02 4.952337043e+01 3.991673010e+01 0.96 2.473734619e+02 4.687081268e+01 3.741884268e+01 0.98 2.328694894e+02 4.432709322e+01 3.504911564e+01 1.00 2.191517974e+02 4.188823592e+01 3.280144599e+01 1.02 2.061795553e+02 3.955040026e+01 3.067000929e+01 1.04 1.939139911e+02 3.730987690e+01 2.864924733e+01 1.06 1.823182899e+02 3.516308328e+01 2.673385628e+01 1.08 1.713574972e+02 3.310655953e+01 2.491877551e+01 1.10 1.609984273e+02 3.113696435e+01 2.319917670e+01 1.12 1.512095754e+02 2.925107115e+01 2.157045353e+01 1.14 1.419610352e+02 2.744576429e+01 2.002821184e+01 1.16 1.332244188e+02 2.571803539e+01 1.856826013e+01 1.18 1.249727822e+02 2.406497983e+01 1.718660052e+01 1.20 1.171805532e+02 2.248379333e+01 1.587942013e+01 1.22 1.098234635e+02 2.097176865e+01 1.464308278e+01 1.24 1.028784834e+02 1.952629239e+01 1.347412112e+01 1.26 9.632376078e+01 1.814484189e+01 1.236922907e+01 1.28 9.013856191e+01 1.682498224e+01 1.132525456e+01 1.30 8.430321585e+01 1.556436339e+01 1.033919268e+01 1.32 7.879906135e+01 1.436071732e+01 9.408179063e+00 1.34 7.360839627e+01 1.321185534e+01 8.529483548e+00 1.36 6.871442975e+01 1.211566545e+01 7.700504203e+00 1.38 6.410123635e+01 1.107010982e+01 6.918761522e+00 1.40 5.975371272e+01 1.007322226e+01 6.181892917e+00 1.42 5.565753636e+01 9.123105916e+00 5.487647452e+00 1.44 5.179912625e+01 8.217930884e+00 4.833880779e+00 1.46 4.816560556e+01 7.355932019e+00 4.218550315e+00 1.48 4.474476624e+01 6.535406754e+00 3.639710615e+00 1.50 4.152503510e+01 5.754713000e+00 3.095508934e+00 1.52 3.849544191e+01 5.012267123e+00 2.584181000e+00 1.54 3.564558882e+01 4.306541978e+00 2.104046941e+00 1.56 3.296562133e+01 3.636065001e+00 1.653507402e+00 1.58 3.044620085e+01 2.999416380e+00 1.231039825e+00 1.60 2.807847840e+01 2.395227265e+00 8.351948862e-01 1.62 2.585406979e+01 1.822178048e+00 4.645930838e-01 1.64 2.376503193e+01 1.278996695e+00 1.179214904e-01 1.66 2.180384033e+01 7.644571338e-01 -2.060693729e-01 1.68 1.996336780e+01 2.773776868e-01 -5.085685047e-01 1.70 1.823686406e+01 -1.833804330e-01 -7.907072657e-01 1.72 1.661793651e+01 -6.189145892e-01 -1.053562096e+00 1.74 1.510053188e+01 -1.030282133e+00 -1.298157095e+00 1.76 1.367891881e+01 -1.418501770e+00 -1.525466492e+00 1.78 1.234767129e+01 -1.784554891e+00 -1.736416999e+00 1.80 1.110165297e+01 -2.129386841e+00 -1.931890048e+00 1.82 9.936002252e+00 -2.453908165e+00 -2.112723926e+00 1.84 8.846118066e+00 -2.758995804e+00 -2.279715808e+00 1.86 7.827646492e+00 -3.045494248e+00 -2.433623687e+00 1.88 6.876467949e+00 -3.314216664e+00 -2.575168225e+00 1.90 5.988685127e+00 -3.565945970e+00 -2.705034498e+00 1.92 5.160611512e+00 -3.801435885e+00 -2.823873672e+00 1.94 4.388760500e+00 -4.021411944e+00 -2.932304590e+00 1.96 3.669835124e+00 -4.226572469e+00 -3.030915288e+00 1.98 3.000718285e+00 -4.417589521e+00 -3.120264441e+00 2.00 2.378463516e+00 -4.595109809e+00 -3.200882735e+00 2.02 1.800286256e+00 -4.759755574e+00 -3.273274180e+00 2.04 1.263555550e+00 -4.912125443e+00 -3.337917361e+00 2.06 7.657862151e-01 -5.052795253e+00 -3.395266632e+00 2.08 3.046314152e-01 -5.182318844e+00 -3.445753256e+00 2.10 -1.221244084e-01 -5.301228831e+00 -3.489786487e+00 2.12 -5.165722179e-01 -5.410037346e+00 -3.527754616e+00 2.14 -8.806847450e-01 -5.509236751e+00 -3.560025955e+00 2.16 -1.216322562e+00 -5.599300335e+00 -3.586949789e+00 2.18 -1.525239841e+00 -5.680682978e+00 -3.608857281e+00 2.20 -1.809089885e+00 -5.753821794e+00 -3.626062332e+00 2.22 -2.069430398e+00 -5.819136756e+00 -3.638862415e+00 2.24 -2.307728528e+00 -5.877031292e+00 -3.647539358e+00 2.26 -2.525365722e+00 -5.927892863e+00 -3.652360103e+00 2.28 -2.723642361e+00 -5.972093518e+00 -3.653577425e+00 2.30 -2.903782216e+00 -6.009990430e+00 -3.651430623e+00 2.32 -3.066936734e+00 -6.041926413e+00 -3.646146177e+00 2.34 -3.214189127e+00 -6.068230418e+00 -3.637938375e+00 2.36 -3.346558305e+00 -6.089218005e+00 -3.627009920e+00 2.38 -3.465002638e+00 -6.105191809e+00 -3.613552494e+00 2.40 -3.570423528e+00 -6.116441973e+00 -3.597747314e+00 2.42 -3.663668823e+00 -6.123246572e+00 -3.579765648e+00 2.44 -3.745536054e+00 -6.125872022e+00 -3.559769318e+00 2.46 -3.816775479e+00 -6.124573459e+00 -3.537911170e+00 2.48 -3.878092968e+00 -6.119595118e+00 -3.514335532e+00 2.50 -3.930152697e+00 -6.111170677e+00 -3.489178643e+00 2.52 -3.973579655e+00 -6.099523606e+00 -3.462569063e+00 2.54 -4.008962000e+00 -6.084867476e+00 -3.434628069e+00 2.56 -4.036853222e+00 -6.067406273e+00 -3.405470026e+00 2.58 -4.057774151e+00 -6.047334684e+00 -3.375202742e+00 2.60 -4.072214818e+00 -6.024838370e+00 -3.343927806e+00 2.62 -4.080636161e+00 -6.000094229e+00 -3.311740911e+00 2.64 -4.083471617e+00 -5.973270633e+00 -3.278732161e+00 2.66 -4.081128589e+00 -5.944527662e+00 -3.244986358e+00 2.68 -4.073989817e+00 -5.914017315e+00 -3.210583283e+00 2.70 -4.062414676e+00 -5.881883710e+00 -3.175597959e+00 2.72 -4.046740393e+00 -5.848263270e+00 -3.140100899e+00 2.74 -4.027283225e+00 -5.813284895e+00 -3.104158342e+00 2.76 -4.004339594e+00 -5.777070118e+00 -3.067832486e+00 2.78 -3.978187196e+00 -5.739733250e+00 -3.031181694e+00 2.80 -3.949086094e+00 -5.701381515e+00 -2.994260704e+00 2.82 -3.917279797e+00 -5.662115169e+00 -2.957120820e+00 2.84 -3.882996332e+00 -5.622027613e+00 -2.919810094e+00 2.86 -3.846449308e+00 -5.581205490e+00 -2.882373503e+00 2.88 -3.807838960e+00 -5.539728780e+00 -2.844853116e+00 2.90 -3.767353174e+00 -5.497670884e+00 -2.807288246e+00 2.92 -3.725168486e+00 -5.455098703e+00 -2.769715602e+00 2.94 -3.681451029e+00 -5.412072720e+00 -2.732169432e+00 2.96 -3.636357435e+00 -5.368647068e+00 -2.694681656e+00 2.98 -3.590035661e+00 -5.324869614e+00 -2.657281993e+00 3.00 -3.542625741e+00 -5.280782039e+00 -2.619998079e+00 3.02 -3.494260454e+00 -5.236419933e+00 -2.582855589e+00 3.04 -3.445065888e+00 -5.191812893e+00 -2.545878339e+00 3.06 -3.395161920e+00 -5.146984649e+00 -2.509088392e+00 3.08 -3.344662585e+00 -5.101953204e+00 -2.472506156e+00 3.10 -3.293676372e+00 -5.056730999e+00 -2.436150476e+00 3.12 -3.242306414e+00 -5.011325118e+00 -2.400038722e+00 3.14 -3.190650630e+00 -4.965737516e+00 -2.364186873e+00 3.16 -3.138801786e+00 -4.919965303e+00 -2.328609594e+00 3.18 -3.086847528e+00 -4.874001064e+00 -2.293320316e+00 3.20 -3.034870381e+00 -4.827833233e+00 -2.258331301e+00 3.22 -2.982947736e+00 -4.781446524e+00 -2.223653713e+00 3.24 -2.931151836e+00 -4.734822415e+00 -2.189297682e+00 3.26 -2.879549779e+00 -4.687939698e+00 -2.155272363e+00 3.28 -2.828203547e+00 -4.640775073e+00 -2.121585992e+00 3.30 -2.777170056e+00 -4.593303817e+00 -2.088245946e+00 3.32 -2.726501255e+00 -4.545500483e+00 -2.055258788e+00 3.34 -2.676244248e+00 -4.497339660e+00 -2.022630320e+00 3.36 -2.626441460e+00 -4.448796754e+00 -1.990365626e+00 3.38 -2.577130834e+00 -4.399848790e+00 -1.958469120e+00 3.40 -2.528346057e+00 -4.350475221e+00 -1.926944584e+00 3.42 -2.480116804e+00 -4.300658720e+00 -1.895795207e+00 3.44 -2.432469001e+00 -4.250385930e+00 -1.865023624e+00 3.46 -2.385425094e+00 -4.199648160e+00 -1.834631952e+00 3.48 -2.339004324e+00 -4.148442004e+00 -1.804621819e+00 3.50 -2.293222993e+00 -4.096769844e+00 -1.774994401e+00 3.52 -2.248094727e+00 -4.044640239e+00 -1.745750448e+00 3.54 -2.203630718e+00 -3.992068174e+00 -1.716890312e+00 3.56 -2.159839960e+00 -3.939075144e+00 -1.688413975e+00 3.58 -2.116729461e+00 -3.885689089e+00 -1.660321076e+00 3.60 -2.074304439e+00 -3.831944155e+00 -1.632610931e+00 3.62 -2.032568502e+00 -3.777880298e+00 -1.605282558e+00 3.64 -1.991523805e+00 -3.723542743e+00 -1.578334696e+00 3.66 -1.951171197e+00 -3.668981301e+00 -1.551765829e+00 3.68 -1.911510349e+00 -3.614249592e+00 -1.525574200e+00 3.70 -1.872539872e+00 -3.559404167e+00 -1.499757833e+00 3.72 -1.834257421e+00 -3.504503599e+00 -1.474314548e+00 3.74 -1.796659788e+00 -3.449607534e+00 -1.449241977e+00 3.76 -1.759742990e+00 -3.394775771e+00 -1.424537579e+00 3.78 -1.723502345e+00 -3.340067365e+00 -1.400198655e+00 3.80 -1.687932544e+00 -3.285539819e+00 -1.376222359e+00 3.82 -1.653027715e+00 -3.231248346e+00 -1.352605714e+00 3.84 -1.618781482e+00 -3.177245257e+00 -1.329345622e+00 3.86 -1.585187025e+00 -3.123579452e+00 -1.306438873e+00 3.88 -1.552237123e+00 -3.070296055e+00 -1.283882161e+00 3.90 -1.519924206e+00 -3.017436155e+00 -1.261672089e+00 3.92 -1.488240397e+00 -2.965036687e+00 -1.239805179e+00 3.94 -1.457177549e+00 -2.913130411e+00 -1.218277882e+00 3.96 -1.426727285e+00 -2.861745994e+00 -1.197086586e+00 3.98 -1.396881031e+00 -2.810908178e+00 -1.176227624e+00 4.00 -1.367630043e+00 -2.760638008e+00 -1.155697279e+00 4.02 -1.338965443e+00 -2.710953112e+00 -1.135491793e+00 4.04 -1.310878238e+00 -2.661868011e+00 -1.115607374e+00 4.06 -1.283359346e+00 -2.613394445e+00 -1.096040198e+00 4.08 -1.256399621e+00 -2.565541695e+00 -1.076786419e+00 4.10 -1.229989870e+00 -2.518316904e+00 -1.057842172e+00 4.12 -1.204120873e+00 -2.471725369e+00 -1.039203577e+00 4.14 -1.178783399e+00 -2.425770814e+00 -1.020866746e+00 4.16 -1.153968221e+00 -2.380455626e+00 -1.002827784e+00 4.18 -1.129666132e+00 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