# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2010--Lee-E-Lee-B-J--Fe-Al # implementation = 2010--Lee-E--Fe-Al--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 Fe Fe Fe 0.02 4.975659969e+02 4.549754321e+02 1.093458967e+03 0.04 4.734661694e+02 4.330817757e+02 1.028796903e+03 0.06 4.504710498e+02 4.116552568e+02 9.682423744e+02 0.08 4.285317607e+02 3.908306906e+02 9.114399487e+02 0.10 4.076015263e+02 3.706990507e+02 8.580843702e+02 0.12 3.876355837e+02 3.513182237e+02 8.079109091e+02 0.14 3.685910993e+02 3.327212676e+02 7.606877387e+02 0.16 3.504270874e+02 3.149227422e+02 7.162099146e+02 0.18 3.331043327e+02 2.979235542e+02 6.742946139e+02 0.20 3.165853158e+02 2.817146589e+02 6.347773644e+02 0.22 3.008341417e+02 2.662798808e+02 5.975090554e+02 0.24 2.858164714e+02 2.515980568e+02 5.623535576e+02 0.26 2.714994565e+02 2.376446577e+02 5.291858264e+02 0.28 2.578516757e+02 2.243930102e+02 4.978903803e+02 0.30 2.448430748e+02 2.118152116e+02 4.683600770e+02 0.32 2.324449089e+02 1.998828094e+02 4.404951204e+02 0.34 2.206296864e+02 1.885673019e+02 4.142022508e+02 0.36 2.093711163e+02 1.778405012e+02 3.893940785e+02 0.38 1.986440572e+02 1.676747926e+02 3.659885299e+02 0.40 1.884244678e+02 1.580433152e+02 3.439083827e+02 0.42 1.786893608e+02 1.489200827e+02 3.230808719e+02 0.44 1.694167576e+02 1.402800600e+02 3.034373512e+02 0.46 1.605856451e+02 1.320992064e+02 2.849129995e+02 0.48 1.521759346e+02 1.243544942e+02 2.674465626e+02 0.50 1.441684226e+02 1.170239095e+02 2.509801245e+02 0.52 1.365447521e+02 1.100864397e+02 2.354589025e+02 0.54 1.292873771e+02 1.035220523e+02 2.208310604e+02 0.56 1.223795272e+02 9.731166709e+01 2.070475398e+02 0.58 1.158051746e+02 9.143712434e+01 1.940619038e+02 0.60 1.095490020e+02 8.588115020e+01 1.818301925e+02 0.62 1.035963721e+02 8.062732099e+01 1.703107892e+02 0.64 9.793329796e+01 7.566002681e+01 1.594642946e+02 0.66 9.254641541e+01 7.096443528e+01 1.492534099e+02 0.68 8.742295569e+01 6.652645585e+01 1.396428253e+02 0.70 8.255071991e+01 6.233270497e+01 1.305991168e+02 0.72 7.791805426e+01 5.837047228e+01 1.220906471e+02 0.74 7.351382636e+01 5.462768806e+01 1.140874729e+02 0.76 6.932740265e+01 5.109289190e+01 1.065612569e+02 0.78 6.534862665e+01 4.775520275e+01 9.948518386e+01 0.80 6.156779821e+01 4.460429023e+01 9.283388207e+01 0.82 5.797565358e+01 4.163034728e+01 8.658334790e+01 0.84 5.456334641e+01 3.882406413e+01 8.071087475e+01 0.86 5.132242944e+01 3.617660341e+01 7.519498535e+01 0.88 4.824483708e+01 3.367957662e+01 7.001536772e+01 0.90 4.532286866e+01 3.132502160e+01 6.515281415e+01 0.92 4.254917243e+01 2.910538124e+01 6.058916348e+01 0.94 3.991673023e+01 2.701348313e+01 5.630724615e+01 0.96 3.741884280e+01 2.504252037e+01 5.229083216e+01 0.98 3.504911575e+01 2.318603317e+01 4.852458154e+01 1.00 3.280144610e+01 2.143789153e+01 4.499399751e+01 1.02 3.067000940e+01 1.979227866e+01 4.168538184e+01 1.04 2.864924742e+01 1.824367532e+01 3.858579265e+01 1.06 2.673385638e+01 1.678684490e+01 3.568300427e+01 1.08 2.491877560e+01 1.541681925e+01 3.296546917e+01 1.10 2.319917678e+01 1.412888526e+01 3.042228186e+01 1.12 2.157045361e+01 1.291857205e+01 2.804314465e+01 1.14 2.002821191e+01 1.178163884e+01 2.581833517e+01 1.16 1.856826020e+01 1.071406345e+01 2.373867553e+01 1.18 1.718660058e+01 9.712031301e+00 2.179550312e+01 1.20 1.587942018e+01 8.771925058e+00 1.998064289e+01 1.22 1.464308283e+01 7.890314720e+00 1.828638110e+01 1.24 1.347412117e+01 7.063948241e+00 1.670544038e+01 1.26 1.236922912e+01 6.289742610e+00 1.523095614e+01 1.28 1.132525461e+01 5.564775384e+00 1.385645420e+01 1.30 1.033919273e+01 4.886276637e+00 1.257582956e+01 1.32 9.408179101e+00 4.251621322e+00 1.138332632e+01 1.34 8.529483585e+00 3.658322004e+00 1.027351859e+01 1.36 7.700504238e+00 3.104021979e+00 9.241292494e+00 1.38 6.918761553e+00 2.586488710e+00 8.281829037e+00 1.40 6.181892947e+00 2.103607625e+00 7.390587929e+00 1.42 5.487647480e+00 1.653376205e+00 6.563292226e+00 1.44 4.833880805e+00 1.233898384e+00 5.795913811e+00 1.46 4.218550340e+00 8.433792292e-01 5.084659630e+00 1.48 3.639710637e+00 4.801198932e-01 4.425958659e+00 1.50 3.095508956e+00 1.425128261e-01 3.816449578e+00 1.52 2.584181019e+00 -1.709627708e-01 3.252969077e+00 1.54 2.104046959e+00 -4.617452499e-01 2.732540817e+00 1.56 1.653507419e+00 -7.311946078e-01 2.252364952e+00 1.58 1.231039842e+00 -9.805963529e-01 1.809808241e+00 1.60 8.351949006e-01 -1.211165181e+00 1.402394665e+00 1.62 4.645930982e-01 -1.424048446e+00 1.027796575e+00 1.64 1.179215031e-01 -1.620329458e+00 6.838262918e-01 1.66 -2.060693610e-01 -1.801030597e+00 3.684281858e-01 1.68 -5.085684931e-01 -1.967116265e+00 7.967116584e-02 1.70 -7.907072557e-01 -2.119495670e+00 -1.842584123e-01 1.72 -1.053562086e+00 -2.259025468e+00 -4.250634529e-01 1.74 -1.298157086e+00 -2.386512255e+00 -6.443424660e-01 1.76 -1.525466484e+00 -2.502714914e+00 -8.435955558e-01 1.78 -1.736416992e+00 -2.608346840e+00 -1.024230093e+00 1.80 -1.931890041e+00 -2.704078039e+00 -1.187566060e+00 1.82 -2.112723920e+00 -2.790537107e+00 -1.334841117e+00 1.84 -2.279715801e+00 -2.868313107e+00 -1.467215371e+00 1.86 -2.433623681e+00 -2.937957351e+00 -1.585775894e+00 1.88 -2.575168219e+00 -2.999985096e+00 -1.691540978e+00 1.90 -2.705034493e+00 -3.054877176e+00 -1.785464161e+00 1.92 -2.823873667e+00 -3.103081585e+00 -1.868438020e+00 1.94 -2.932304585e+00 -3.145015019e+00 -1.941297754e+00 1.96 -3.030915285e+00 -3.181064415e+00 -2.004824560e+00 1.98 -3.120264438e+00 -3.211588499e+00 -2.059748821e+00 2.00 -3.200882732e+00 -3.236919353e+00 -2.106753111e+00 2.02 -3.273274177e+00 -3.257364045e+00 -2.146475024e+00 2.04 -3.337917358e+00 -3.273206305e+00 -2.179509840e+00 2.06 -3.395266630e+00 -3.284708286e+00 -2.206413038e+00 2.08 -3.445753254e+00 -3.292112383e+00 -2.227702662e+00 2.10 -3.489786485e+00 -3.295643125e+00 -2.243861539e+00 2.12 -3.527754614e+00 -3.295509111e+00 -2.255339377e+00 2.14 -3.560025953e+00 -3.291904957e+00 -2.262554726e+00 2.16 -3.586949788e+00 -3.285013230e+00 -2.265896828e+00 2.18 -3.608857279e+00 -3.275006316e+00 -2.265727344e+00 2.20 -3.626062331e+00 -3.262048172e+00 -2.262381982e+00 2.22 -3.638862414e+00 -3.246295929e+00 -2.256172022e+00 2.24 -3.647539357e+00 -3.227901283e+00 -2.247385734e+00 2.26 -3.652360102e+00 -3.207011662e+00 -2.236289719e+00 2.28 -3.653577424e+00 -3.183771130e+00 -2.223130152e+00 2.30 -3.651430623e+00 -3.158321036e+00 -2.208133946e+00 2.32 -3.646146176e+00 -3.130800403e+00 -2.191509839e+00 2.34 -3.637938375e+00 -3.101346096e+00 -2.173449408e+00 2.36 -3.627009919e+00 -3.070092789e+00 -2.154128015e+00 2.38 -3.613552493e+00 -3.037172787e+00 -2.133705685e+00 2.40 -3.597747313e+00 -3.002715738e+00 -2.112327935e+00 2.42 -3.579765648e+00 -2.966848299e+00 -2.090126539e+00 2.44 -3.559769318e+00 -2.929693784e+00 -2.067220254e+00 2.46 -3.537911170e+00 -2.891371838e+00 -2.043715496e+00 2.48 -3.514335532e+00 -2.851998161e+00 -2.019706990e+00 2.50 -3.489178643e+00 -2.811684306e+00 -1.995278380e+00 2.52 -3.462569063e+00 -2.770537544e+00 -1.970502830e+00 2.54 -3.434628069e+00 -2.728660808e+00 -1.945443598e+00 2.56 -3.405470026e+00 -2.686152698e+00 -1.920154617e+00 2.58 -3.375202742e+00 -2.643107536e+00 -1.894681067e+00 2.60 -3.343927806e+00 -2.599615455e+00 -1.869059969e+00 2.62 -3.311740911e+00 -2.555762504e+00 -1.843320796e+00 2.64 -3.278732161e+00 -2.511630760e+00 -1.817486102e+00 2.66 -3.244986358e+00 -2.467298422e+00 -1.791572206e+00 2.68 -3.210583283e+00 -2.422839896e+00 -1.765589897e+00 2.70 -3.175597959e+00 -2.378325853e+00 -1.739545194e+00 2.72 -3.140100899e+00 -2.333823271e+00 -1.713440151e+00 2.74 -3.104158342e+00 -2.289395458e+00 -1.687273700e+00 2.76 -3.067832486e+00 -2.245102058e+00 -1.661042530e+00 2.78 -3.031181694e+00 -2.200999056e+00 -1.634741998e+00 2.80 -2.994260704e+00 -2.157138784e+00 -1.608367038e+00 2.82 -2.957120820e+00 -2.113569932e+00 -1.581913072e+00 2.84 -2.919810094e+00 -2.070337570e+00 -1.555376873e+00 2.86 -2.882373503e+00 -2.027483187e+00 -1.528757376e+00 2.88 -2.844853116e+00 -1.985044748e+00 -1.502056394e+00 2.90 -2.807288246e+00 -1.943056772e+00 -1.475279210e+00 2.92 -2.769715602e+00 -1.901550419e+00 -1.448435033e+00 2.94 -2.732169432e+00 -1.860553604e+00 -1.421537276e+00 2.96 -2.694681656e+00 -1.820091118e+00 -1.394603656e+00 2.98 -2.657281992e+00 -1.780184767e+00 -1.367656104e+00 3.00 -2.619998079e+00 -1.740853515e+00 -1.340720481e+00 3.02 -2.582855589e+00 -1.702113634e+00 -1.313826135e+00 3.04 -2.545878339e+00 -1.663978867e+00 -1.287005290e+00 3.06 -2.509088392e+00 -1.626460581e+00 -1.260292329e+00 3.08 -2.472506156e+00 -1.589567929e+00 -1.233722991e+00 3.10 -2.436150476e+00 -1.553308009e+00 -1.207333529e+00 3.12 -2.400038722e+00 -1.517686014e+00 -1.181159871e+00 3.14 -2.364186873e+00 -1.482705387e+00 -1.155236824e+00 3.16 -2.328609594e+00 -1.448367964e+00 -1.129597366e+00 3.18 -2.293320316e+00 -1.414674115e+00 -1.104272030e+00 3.20 -2.258331301e+00 -1.381622874e+00 -1.079288431e+00 3.22 -2.223653713e+00 -1.349212066e+00 -1.054670926e+00 3.24 -2.189297682e+00 -1.317438429e+00 -1.030440414e+00 3.26 -2.155272363e+00 -1.286297719e+00 -1.006614275e+00 3.28 -2.121585992e+00 -1.255784821e+00 -9.832064244e-01 3.30 -2.088245946e+00 -1.225893840e+00 -9.602274778e-01 3.32 -2.055258788e+00 -1.196618196e+00 -9.376849901e-01 3.34 -2.022630319e+00 -1.167950706e+00 -9.155837551e-01 3.36 -1.990365626e+00 -1.139883658e+00 -8.939261377e-01 3.38 -1.958469120e+00 -1.112408888e+00 -8.727124191e-01 3.40 -1.926944584e+00 -1.085517838e+00 -8.519411362e-01 3.42 -1.895795206e+00 -1.059201622e+00 -8.316094004e-01 3.44 -1.865023624e+00 -1.033451075e+00 -8.117131863e-01 3.46 -1.834631952e+00 -1.008256806e+00 -7.922475831e-01 3.48 -1.804621819e+00 -9.836092397e-01 -7.732070070e-01 3.50 -1.774994401e+00 -9.594986616e-01 -7.545853759e-01 3.52 -1.745750448e+00 -9.359152515e-01 -7.363762472e-01 3.54 -1.716890311e+00 -9.128491175e-01 -7.185729260e-01 3.56 -1.688413975e+00 -8.902903268e-01 -7.011685460e-01 3.58 -1.660321076e+00 -8.682289318e-01 -6.841561310e-01 3.60 -1.632610931e+00 -8.466549950e-01 -6.675286391e-01 3.62 -1.605282558e+00 -8.255586098e-01 -6.512789963e-01 3.64 -1.578334696e+00 -8.049299207e-01 -6.354001208e-01 3.66 -1.551765828e+00 -7.847591398e-01 -6.198849416e-01 3.68 -1.525574200e+00 -7.650365622e-01 -6.047264132e-01 3.70 -1.499757833e+00 -7.457525799e-01 -5.899175273e-01 3.72 -1.474314548e+00 -7.268976931e-01 -5.754513226e-01 3.74 -1.449241977e+00 -7.084625211e-01 -5.613208929e-01 3.76 -1.424537579e+00 -6.904378113e-01 -5.475193947e-01 3.78 -1.400198655e+00 -6.728144472e-01 -5.340400532e-01 3.80 -1.376222359e+00 -6.555834554e-01 -5.208761681e-01 3.82 -1.352605714e+00 -6.387360117e-01 -5.080211185e-01 3.84 -1.329345621e+00 -6.222634460e-01 -4.954683668e-01 3.86 -1.306438873e+00 -6.061572471e-01 -4.832114632e-01 3.88 -1.283882161e+00 -5.904090659e-01 -4.712440482e-01 3.90 -1.261672089e+00 -5.750107192e-01 -4.595598559e-01 3.92 -1.237103448e+00 -5.585342072e-01 -4.469731656e-01 3.94 -1.175744644e+00 -5.232150840e-01 -4.187078979e-01 3.96 -9.864411023e-01 -4.251142445e-01 -3.384588701e-01 3.98 -5.458508487e-01 -2.190191227e-01 -1.712173698e-01 4.00 -7.590248363e-27 -2.210569315e-27 -1.515144828e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 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