# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H # implementation = 2011--Ko-W-S--Al-H--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 H H H 0.02 4.975659969e+02 3.296648916e+02 1.587728081e+02 0.04 4.734661694e+02 3.063962212e+02 1.403528597e+02 0.06 4.504710498e+02 2.843877091e+02 1.238255357e+02 0.08 4.285317607e+02 2.636209958e+02 1.090087896e+02 0.10 4.076015262e+02 2.440689828e+02 9.573737289e+01 0.12 3.876355837e+02 2.256977403e+02 8.386132880e+01 0.14 3.685910993e+02 2.084681215e+02 7.324461820e+01 0.16 3.504270874e+02 1.923371225e+02 6.376386641e+01 0.18 3.331043327e+02 1.772590234e+02 5.530722034e+01 0.20 3.165853158e+02 1.631863405e+02 4.777330650e+01 0.22 3.008341417e+02 1.500706161e+02 4.107028128e+01 0.24 2.858164714e+02 1.378630685e+02 3.511496507e+01 0.26 2.714994565e+02 1.265151226e+02 2.983205330e+01 0.28 2.578516757e+02 1.159788386e+02 2.515339743e+01 0.30 2.448430748e+02 1.062072536e+02 2.101735005e+01 0.32 2.324449089e+02 9.715464999e+01 1.736816821e+01 0.34 2.206296864e+02 8.877676150e+01 1.415547017e+01 0.36 2.093711163e+02 8.103092686e+01 1.133374075e+01 0.38 1.986440572e+02 7.387620021e+01 8.861881020e+00 0.40 1.884244678e+02 6.727342491e+01 6.702798512e+00 0.42 1.786893608e+02 6.118527739e+01 4.823034208e+00 0.44 1.694167576e+02 5.557628644e+01 3.192423268e+00 0.46 1.605856451e+02 5.041283248e+01 1.783786410e+00 0.48 1.521759346e+02 4.566313057e+01 5.726492547e-01 0.50 1.441684226e+02 4.129720061e+01 -4.630128314e-01 0.52 1.365447521e+02 3.728682720e+01 -1.343006611e+00 0.54 1.292873771e+02 3.360551147e+01 -2.085131719e+00 0.56 1.223795272e+02 3.022841667e+01 -2.705372115e+00 0.58 1.158051746e+02 2.713230901e+01 -3.218069976e+00 0.60 1.095490020e+02 2.429549491e+01 -3.636083582e+00 0.62 1.035963721e+02 2.169775570e+01 -3.970930641e+00 0.64 9.793329796e+01 1.932028054e+01 -4.232918357e+00 0.66 9.254641540e+01 1.714559821e+01 -4.431261415e+00 0.68 8.742295569e+01 1.515750836e+01 -4.574188978e+00 0.70 8.255071991e+01 1.334101257e+01 -4.669041706e+00 0.72 7.791805425e+01 1.168224581e+01 -4.722359681e+00 0.74 7.351382636e+01 1.016840847e+01 -4.739962078e+00 0.76 6.932740265e+01 8.787699527e+00 -4.727019312e+00 0.78 6.534862665e+01 7.529250958e+00 -4.688118357e+00 0.80 6.156779821e+01 6.383063885e+00 -4.627321873e+00 0.82 5.797565358e+01 5.339946665e+00 -4.548221666e+00 0.84 5.456334641e+01 4.391455211e+00 -4.453987045e+00 0.86 5.132242944e+01 3.529835805e+00 -4.347408529e+00 0.88 4.824483708e+01 2.747970627e+00 -4.230937331e+00 0.90 4.532286866e+01 2.039326196e+00 -4.106721012e+00 0.92 4.254917243e+01 1.397904873e+00 -3.976635660e+00 0.94 3.991673023e+01 8.181995195e-01 -3.842314924e+00 0.96 3.741884280e+01 2.951513931e-01 -3.705176180e+00 0.98 3.504911575e+01 -1.758887343e-01 -3.566444110e+00 1.00 3.280144610e+01 -5.991962700e-01 -3.427171938e+00 1.02 3.067000940e+01 -9.787053934e-01 -3.288260540e+00 1.04 2.864924742e+01 -1.318038677e+00 -3.150475631e+00 1.06 2.673385638e+01 -1.620533899e+00 -3.014463207e+00 1.08 2.491877560e+01 -1.889268228e+00 -2.880763422e+00 1.10 2.319917678e+01 -2.127080006e+00 -2.749823027e+00 1.12 2.157045361e+01 -2.336588322e+00 -2.622006534e+00 1.14 2.002821191e+01 -2.520210611e+00 -2.497606209e+00 1.16 1.856826020e+01 -2.680178504e+00 -2.376851014e+00 1.18 1.718660058e+01 -2.818552107e+00 -2.259914612e+00 1.20 1.587942018e+01 -2.937232930e+00 -2.146922505e+00 1.22 1.464308283e+01 -3.037975622e+00 -2.037958405e+00 1.24 1.347412117e+01 -3.122398675e+00 -1.933069916e+00 1.26 1.236922912e+01 -3.191994230e+00 -1.832273585e+00 1.28 1.132525461e+01 -3.248137101e+00 -1.735559386e+00 1.30 1.033919273e+01 -3.292093124e+00 -1.642894707e+00 1.32 9.408179100e+00 -3.325026898e+00 -1.554227878e+00 1.34 8.529483585e+00 -3.348008998e+00 -1.469491288e+00 1.36 7.700504238e+00 -3.362022708e+00 -1.388604138e+00 1.38 6.918761553e+00 -3.367970324e+00 -1.311474865e+00 1.40 6.181892947e+00 -3.366679051e+00 -1.238003272e+00 1.42 5.487647479e+00 -3.358906539e+00 -1.168082395e+00 1.44 4.833880804e+00 -3.345346067e+00 -1.101600130e+00 1.46 4.218550339e+00 -3.326631405e+00 -1.038440654e+00 1.48 3.639710637e+00 -3.303341361e+00 -9.784856584e-01 1.50 3.095508955e+00 -3.276004043e+00 -9.216154115e-01 1.52 2.584181020e+00 -3.245100835e+00 -8.677096764e-01 1.54 2.104046959e+00 -3.211070105e+00 -8.166484934e-01 1.56 1.653507419e+00 -3.174310663e+00 -7.683128469e-01 1.58 1.231039841e+00 -3.135184977e+00 -7.225852274e-01 1.60 8.351949002e-01 -3.094022151e+00 -6.793501017e-01 1.62 4.645930977e-01 -3.051120698e+00 -6.384943028e-01 1.64 1.179215030e-01 -3.006751098e+00 -5.999073469e-01 1.66 -2.060693609e-01 -2.961158163e+00 -5.634816893e-01 1.68 -5.085684930e-01 -2.914563223e+00 -5.291129240e-01 1.70 -7.907072557e-01 -2.867166141e+00 -4.966999359e-01 1.72 -1.053562087e+00 -2.819147164e+00 -4.661450110e-01 1.74 -1.298157086e+00 -2.770668627e+00 -4.373539102e-01 1.76 -1.525466484e+00 -2.721876524e+00 -4.102359116e-01 1.78 -1.736416992e+00 -2.672901940e+00 -3.847038264e-01 1.80 -1.931890041e+00 -2.623862373e+00 -3.606739909e-01 1.82 -2.112723920e+00 -2.574862938e+00 -3.380662391e-01 1.84 -2.279715801e+00 -2.525997476e+00 -3.168038593e-01 1.86 -2.433623681e+00 -2.477349567e+00 -2.968135356e-01 1.88 -2.575168220e+00 -2.428993454e+00 -2.780252794e-01 1.90 -2.705034493e+00 -2.380994888e+00 -2.603723502e-01 1.92 -2.823873667e+00 -2.333411906e+00 -2.437911694e-01 1.94 -2.932304586e+00 -2.286295533e+00 -2.282212287e-01 1.96 -3.030915285e+00 -2.239690431e+00 -2.136049930e-01 1.98 -3.120264438e+00 -2.193635485e+00 -1.998878007e-01 2.00 -3.200882732e+00 -2.148164346e+00 -1.870177617e-01 2.02 -3.273274177e+00 -2.103305913e+00 -1.749456539e-01 2.04 -3.337917358e+00 -2.059084792e+00 -1.636248194e-01 2.06 -3.395266630e+00 -2.015521693e+00 -1.530110614e-01 2.08 -3.445753254e+00 -1.972633812e+00 -1.430625407e-01 2.10 -3.489786485e+00 -1.930435165e+00 -1.337396745e-01 2.12 -3.527754614e+00 -1.888936901e+00 -1.250050366e-01 2.14 -3.560025953e+00 -1.848147580e+00 -1.168232595e-01 2.16 -3.586949788e+00 -1.808073437e+00 -1.091609392e-01 2.18 -3.608857279e+00 -1.768718612e+00 -1.019865415e-01 2.20 -3.626062331e+00 -1.730085363e+00 -9.527031256e-02 2.22 -3.638862414e+00 -1.692174264e+00 -8.898419103e-02 2.24 -3.647539357e+00 -1.654984381e+00 -8.310172358e-02 2.26 -3.652360102e+00 -1.618513433e+00 -7.759798346e-02 2.28 -3.653577424e+00 -1.582757940e+00 -7.244949203e-02 2.30 -3.651430623e+00 -1.547713357e+00 -6.763414331e-02 2.32 -3.646146176e+00 -1.513374193e+00 -6.313113163e-02 2.34 -3.637938375e+00 -1.479734126e+00 -5.892088226e-02 2.36 -3.627009919e+00 -1.446786101e+00 -5.498498505e-02 2.38 -3.613552493e+00 -1.414522420e+00 -5.130613099e-02 2.40 -3.597747313e+00 -1.382934831e+00 -4.786805169e-02 2.42 -3.579765648e+00 -1.352014597e+00 -4.465546157e-02 2.44 -3.559769318e+00 -1.321752567e+00 -4.165400287e-02 2.46 -3.537911170e+00 -1.292139238e+00 -3.885019330e-02 2.48 -3.514335532e+00 -1.263164813e+00 -3.623137622e-02 2.50 -3.489178643e+00 -1.234819247e+00 -3.378567336e-02 2.52 -3.462569063e+00 -1.207092300e+00 -3.150193988e-02 2.54 -3.434628069e+00 -1.179973569e+00 -2.936972180e-02 2.56 -3.405470026e+00 -1.153452537e+00 -2.737921561e-02 2.58 -3.375202742e+00 -1.127518596e+00 -2.552122998e-02 2.60 -3.343927806e+00 -1.102161085e+00 -2.378714959e-02 2.62 -3.311740911e+00 -1.077369312e+00 -2.216890084e-02 2.64 -3.278732161e+00 -1.053132584e+00 -2.065891946e-02 2.66 -3.244986358e+00 -1.029440222e+00 -1.925011988e-02 2.68 -3.210583283e+00 -1.006281587e+00 -1.793586634e-02 2.70 -3.175597959e+00 -9.836460935e-01 -1.670994557e-02 2.72 -3.140100899e+00 -9.615232268e-01 -1.556654104e-02 2.74 -3.104158342e+00 -9.399025556e-01 -1.450020864e-02 2.76 -3.067832486e+00 -9.187737446e-01 -1.350585385e-02 2.78 -3.031181694e+00 -8.981265653e-01 -1.257871005e-02 2.80 -2.994260704e+00 -8.779509048e-01 -1.171431830e-02 2.82 -2.957120820e+00 -8.582367743e-01 -1.090850812e-02 2.84 -2.919810094e+00 -8.389743159e-01 -1.015737953e-02 2.86 -2.882373503e+00 -8.201538085e-01 -9.457286060e-03 2.88 -2.844853116e+00 -8.017656730e-01 -8.804818845e-03 2.90 -2.807288246e+00 -7.838004766e-01 -8.196791616e-03 2.92 -2.769715602e+00 -7.662489360e-01 -7.630226616e-03 2.94 -2.732169432e+00 -7.491019206e-01 -7.102341370e-03 2.96 -2.694681657e+00 -7.323504544e-01 -6.610536248e-03 2.98 -2.657281993e+00 -7.159857182e-01 -6.152382796e-03 3.00 -2.619998079e+00 -6.999990499e-01 -5.725612769e-03 3.02 -2.582855589e+00 -6.843819462e-01 -5.328107851e-03 3.04 -2.545878339e+00 -6.691260625e-01 -4.957890001e-03 3.06 -2.509088392e+00 -6.542232127e-01 -4.613112401e-03 3.08 -2.472506156e+00 -6.396653692e-01 -4.292050967e-03 3.10 -2.436150476e+00 -6.254446623e-01 -3.993096389e-03 3.12 -2.400038722e+00 -6.115533790e-01 -3.714746668e-03 3.14 -2.364186873e+00 -5.979839624e-01 -3.455600129e-03 3.16 -2.328609594e+00 -5.847290099e-01 -3.214348867e-03 3.18 -2.293320316e+00 -5.717812721e-01 -2.989772612e-03 3.20 -2.258331301e+00 -5.591336510e-01 -2.780732982e-03 3.22 -2.223653713e+00 -5.467791985e-01 -2.586168102e-03 3.24 -2.189297682e+00 -5.347111141e-01 -2.405087564e-03 3.26 -2.155272363e+00 -5.229227433e-01 -2.236567717e-03 3.28 -2.121585992e+00 -5.114075756e-01 -2.079747253e-03 3.30 -2.088245946e+00 -5.001592420e-01 -1.933823078e-03 3.32 -2.055258788e+00 -4.891715131e-01 -1.798046448e-03 3.34 -2.022630319e+00 -4.784382968e-01 -1.671719364e-03 3.36 -1.990365626e+00 -4.679536362e-01 -1.554191187e-03 3.38 -1.958469120e+00 -4.577117068e-01 -1.444855483e-03 3.40 -1.926944584e+00 -4.477068148e-01 -1.343147072e-03 3.42 -1.895795206e+00 -4.379333943e-01 -1.248539264e-03 3.44 -1.865023624e+00 -4.283860052e-01 -1.160541285e-03 3.46 -1.834631952e+00 -4.190593307e-01 -1.078695863e-03 3.48 -1.804621819e+00 -4.099481751e-01 -1.002576981e-03 3.50 -1.774994401e+00 -4.010474613e-01 -9.317877663e-04 3.52 -1.745750448e+00 -3.923522286e-01 -8.659585343e-04 3.54 -1.716890311e+00 -3.838576300e-01 -8.047449480e-04 3.56 -1.688413975e+00 -3.755589307e-01 -7.478263064e-04 3.58 -1.660321076e+00 -3.674515049e-01 -6.949039456e-04 3.60 -1.632610931e+00 -3.595308341e-01 -6.456997445e-04 3.62 -1.605282558e+00 -3.517925047e-01 -5.999547317e-04 3.64 -1.578334696e+00 -3.442322058e-01 -5.574277837e-04 3.66 -1.551765828e+00 -3.368457271e-01 -5.178944116e-04 3.68 -1.525574200e+00 -3.296289564e-01 -4.811456274e-04 3.70 -1.499757833e+00 -3.225778781e-01 -4.469868877e-04 3.72 -1.474314548e+00 -3.156885703e-01 -4.152371074e-04 3.74 -1.449241977e+00 -3.089572037e-01 -3.857277398e-04 3.76 -1.424537579e+00 -3.023800386e-01 -3.583019191e-04 3.78 -1.400198655e+00 -2.959534235e-01 -3.328136599e-04 3.80 -1.376222359e+00 -2.896737931e-01 -3.091271116e-04 3.82 -1.352605714e+00 -2.835376663e-01 -2.871158622e-04 3.84 -1.329345621e+00 -2.775416440e-01 -2.666622901e-04 3.86 -1.306438873e+00 -2.716824079e-01 -2.476569595e-04 3.88 -1.283882161e+00 -2.659567181e-01 -2.299980567e-04 3.90 -1.261672089e+00 -2.603614114e-01 -2.135908646e-04 3.92 -1.239805179e+00 -2.548934001e-01 -1.983472737e-04 3.94 -1.218277882e+00 -2.495496693e-01 -1.841853253e-04 3.96 -1.197086586e+00 -2.443272763e-01 -1.710287866e-04 3.98 -1.176227624e+00 -2.392233480e-01 -1.588067546e-04 4.00 -1.155697279e+00 -2.342350800e-01 -1.474532871e-04 4.02 -1.135491793e+00 -2.293597346e-01 -1.369070588e-04 4.04 -1.115607374e+00 -2.245946394e-01 -1.271110412e-04 4.06 -1.096040198e+00 -2.199371857e-01 -1.180122042e-04 4.08 -1.076786419e+00 -2.153848271e-01 -1.095612383e-04 4.10 -1.057842172e+00 -2.109350782e-01 -1.017122960e-04 4.12 -1.039203577e+00 -2.065855128e-01 -9.442275091e-05 4.14 -1.020866745e+00 -2.023337627e-01 -8.765297310e-05 4.16 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