# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--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 Cr Cr Cr Fe Fe Fe 0.02 -5.187444622e+01 8.485211619e+02 1.093458967e+03 0.04 -4.586339634e+01 7.970969208e+02 1.028796903e+03 0.06 -4.066639726e+01 7.485569393e+02 9.682423744e+02 0.08 -3.614121884e+01 7.027668362e+02 9.114399487e+02 0.10 -3.217733402e+01 6.595935829e+02 8.580843702e+02 0.12 -2.868803559e+01 6.189064755e+02 8.079109091e+02 0.14 -2.560456287e+01 5.805779528e+02 7.606877387e+02 0.16 -2.287173085e+01 5.444842434e+02 7.162099146e+02 0.18 -2.044467566e+01 5.105058498e+02 6.742946139e+02 0.20 -1.828642888e+01 4.785278854e+02 6.347773644e+02 0.22 -1.636611084e+01 4.484402856e+02 5.975090554e+02 0.24 -1.465757888e+01 4.201379153e+02 5.623535576e+02 0.26 -1.313841848e+01 3.935205920e+02 5.291858264e+02 0.28 -1.178918311e+01 3.684930444e+02 4.978903803e+02 0.30 -1.059282359e+01 3.449648206e+02 4.683600770e+02 0.32 -9.534253622e+00 3.228501608e+02 4.404951204e+02 0.34 -8.600019454e+00 3.020678431e+02 4.142022508e+02 0.36 -7.778044739e+00 2.825410130e+02 3.893940785e+02 0.38 -7.057432313e+00 2.641970013e+02 3.659885299e+02 0.40 -6.428308193e+00 2.469671375e+02 3.439083827e+02 0.42 -5.881696446e+00 2.307865611e+02 3.230808719e+02 0.44 -5.409418552e+00 2.155940345e+02 3.034373512e+02 0.46 -5.004009408e+00 2.013317596e+02 2.849129995e+02 0.48 -4.658648120e+00 1.879451993e+02 2.674465626e+02 0.50 -4.367097912e+00 1.753829052e+02 2.509801245e+02 0.52 -4.123655264e+00 1.635963516e+02 2.354589025e+02 0.54 -3.923104418e+00 1.525397776e+02 2.208310604e+02 0.56 -3.760677697e+00 1.421700351e+02 2.070475398e+02 0.58 -3.632019501e+00 1.324464452e+02 1.940619038e+02 0.60 -3.533153912e+00 1.233306614e+02 1.818301925e+02 0.62 -3.460455255e+00 1.147865397e+02 1.703107892e+02 0.64 -3.410620854e+00 1.067800155e+02 1.594642946e+02 0.66 -3.380646415e+00 9.927898732e+01 1.492534099e+02 0.68 -3.367802745e+00 9.225320653e+01 1.396428253e+02 0.70 -3.369614824e+00 8.567417303e+01 1.305991168e+02 0.72 -3.383841798e+00 7.951503680e+01 1.220906471e+02 0.74 -3.408458973e+00 7.375050476e+01 1.140874729e+02 0.76 -3.441640628e+00 6.835675275e+01 1.065612569e+02 0.78 -3.481744392e+00 6.331134245e+01 9.948518386e+01 0.80 -3.527296515e+00 5.859314278e+01 9.283388207e+01 0.82 -3.576978269e+00 5.418225578e+01 8.658334790e+01 0.84 -3.629613342e+00 5.005994658e+01 8.071087475e+01 0.86 -3.684156006e+00 4.620857721e+01 7.519498535e+01 0.88 -3.739680336e+00 4.261154418e+01 7.001536772e+01 0.90 -3.795369946e+00 3.925321946e+01 6.515281415e+01 0.92 -3.850508762e+00 3.611889487e+01 6.058916348e+01 0.94 -3.904472172e+00 3.319472942e+01 5.630724615e+01 0.96 -3.956719100e+00 3.046769976e+01 5.229083216e+01 0.98 -4.006784440e+00 2.792555327e+01 4.852458154e+01 1.00 -4.054272226e+00 2.555676387e+01 4.499399751e+01 1.02 -4.098849211e+00 2.335049026e+01 4.168538184e+01 1.04 -4.140238976e+00 2.129653651e+01 3.858579265e+01 1.06 -4.178216504e+00 1.938531491e+01 3.568300427e+01 1.08 -4.212603115e+00 1.760781079e+01 3.296546917e+01 1.10 -4.243261894e+00 1.595554952e+01 3.042228186e+01 1.12 -4.270093354e+00 1.442056513e+01 2.804314465e+01 1.14 -4.293031588e+00 1.299537094e+01 2.581833517e+01 1.16 -4.312040581e+00 1.167293163e+01 2.373867553e+01 1.18 -4.327110965e+00 1.044663706e+01 2.179550312e+01 1.20 -4.338256922e+00 9.310277488e+00 1.998064289e+01 1.22 -4.345513430e+00 8.258020196e+00 1.828638110e+01 1.24 -4.348933692e+00 7.284387467e+00 1.670544038e+01 1.26 -4.348586806e+00 6.384235800e+00 1.523095614e+01 1.28 -4.344555637e+00 5.552736311e+00 1.385645420e+01 1.30 -4.336934857e+00 4.785356245e+00 1.257582956e+01 1.32 -4.325829201e+00 4.077841549e+00 1.138332632e+01 1.34 -4.311351822e+00 3.426200436e+00 1.027351859e+01 1.36 -4.293622863e+00 2.826687891e+00 9.241292494e+00 1.38 -4.272768105e+00 2.275791059e+00 8.281829037e+00 1.40 -4.248917794e+00 1.770215481e+00 7.390587929e+00 1.42 -4.222205539e+00 1.306872107e+00 6.563292226e+00 1.44 -4.192767359e+00 8.828650657e-01 5.795913811e+00 1.46 -4.160740800e+00 4.954801322e-01 5.084659630e+00 1.48 -4.126264158e+00 1.421738643e-01 4.425958659e+00 1.50 -4.089475787e+00 -1.794366365e-01 3.816449578e+00 1.52 -4.050513471e+00 -4.715833723e-01 3.252969077e+00 1.54 -4.009513893e+00 -7.363565359e-01 2.732540817e+00 1.56 -3.966612134e+00 -9.757130726e-01 2.252364952e+00 1.58 -3.921941272e+00 -1.191484744e+00 1.809808241e+00 1.60 -3.875631999e+00 -1.385385724e+00 1.402394665e+00 1.62 -3.827812316e+00 -1.559019752e+00 1.027796575e+00 1.64 -3.778607254e+00 -1.713886864e+00 6.838262918e-01 1.66 -3.728138652e+00 -1.851389744e+00 3.684281858e-01 1.68 -3.676524963e+00 -1.972839683e+00 7.967116584e-02 1.70 -3.623881097e+00 -2.079462211e+00 -1.842584123e-01 1.72 -3.570318299e+00 -2.172402378e+00 -4.250634529e-01 1.74 -3.515944048e+00 -2.252729740e+00 -6.443424660e-01 1.76 -3.460861992e+00 -2.321443042e+00 -8.435955558e-01 1.78 -3.405171893e+00 -2.379474624e+00 -1.024230093e+00 1.80 -3.348969606e+00 -2.427694572e+00 -1.187566060e+00 1.82 -3.292347068e+00 -2.466914620e+00 -1.334841117e+00 1.84 -3.235392306e+00 -2.497891815e+00 -1.467215371e+00 1.86 -3.178189459e+00 -2.521331968e+00 -1.585775894e+00 1.88 -3.120818815e+00 -2.537892900e+00 -1.691540978e+00 1.90 -3.063356861e+00 -2.548187486e+00 -1.785464161e+00 1.92 -3.005876336e+00 -2.552786523e+00 -1.868438020e+00 1.94 -2.948446301e+00 -2.552221416e+00 -1.941297754e+00 1.96 -2.891132211e+00 -2.546986707e+00 -2.004824560e+00 1.98 -2.833995999e+00 -2.537542443e+00 -2.059748821e+00 2.00 -2.777096161e+00 -2.524316402e+00 -2.106753111e+00 2.02 -2.720487845e+00 -2.507706173e+00 -2.146475024e+00 2.04 -2.664222950e+00 -2.488081108e+00 -2.179509840e+00 2.06 -2.608350224e+00 -2.465784150e+00 -2.206413038e+00 2.08 -2.552915361e+00 -2.441133531e+00 -2.227702662e+00 2.10 -2.497961109e+00 -2.414424367e+00 -2.243861539e+00 2.12 -2.443527369e+00 -2.385930129e+00 -2.255339377e+00 2.14 -2.389651305e+00 -2.355904017e+00 -2.262554726e+00 2.16 -2.336367446e+00 -2.324580218e+00 -2.265896828e+00 2.18 -2.283707789e+00 -2.292175070e+00 -2.265727344e+00 2.20 -2.231701912e+00 -2.258888117e+00 -2.262381982e+00 2.22 -2.180377069e+00 -2.224903059e+00 -2.256172022e+00 2.24 -2.129758298e+00 -2.190388604e+00 -2.247385734e+00 2.26 -2.079868522e+00 -2.155499203e+00 -2.236289719e+00 2.28 -2.030728648e+00 -2.120375678e+00 -2.223130152e+00 2.30 -1.982357668e+00 -2.085145729e+00 -2.208133946e+00 2.32 -1.934772752e+00 -2.049924322e+00 -2.191509839e+00 2.34 -1.887989346e+00 -2.014813943e+00 -2.173449408e+00 2.36 -1.842021260e+00 -1.979904712e+00 -2.154128015e+00 2.38 -1.796880761e+00 -1.945274360e+00 -2.133705685e+00 2.40 -1.752578660e+00 -1.910988060e+00 -2.112327935e+00 2.42 -1.709124391e+00 -1.877098116e+00 -2.090126539e+00 2.44 -1.666526098e+00 -1.843643529e+00 -2.067220254e+00 2.46 -1.624790710e+00 -1.810649465e+00 -2.043715496e+00 2.48 -1.583924013e+00 -1.778126677e+00 -2.019706990e+00 2.50 -1.543930724e+00 -1.746070951e+00 -1.995278380e+00 2.52 -1.504814558e+00 -1.714462698e+00 -1.970502830e+00 2.54 -1.466578283e+00 -1.683266838e+00 -1.945443598e+00 2.56 -1.429223787e+00 -1.652433164e+00 -1.920154617e+00 2.58 -1.392752120e+00 -1.621897409e+00 -1.894681067e+00 2.60 -1.357163546e+00 -1.591583265e+00 -1.869059969e+00 2.62 -1.322457576e+00 -1.561405536e+00 -1.843320796e+00 2.64 -1.288633002e+00 -1.531274581e+00 -1.817486102e+00 2.66 -1.255687916e+00 -1.501102000e+00 -1.791572206e+00 2.68 -1.223619717e+00 -1.470807321e+00 -1.765589897e+00 2.70 -1.192425112e+00 -1.440325169e+00 -1.739545194e+00 2.72 -1.162100092e+00 -1.409612119e+00 -1.713440151e+00 2.74 -1.132639901e+00 -1.378652269e+00 -1.687273700e+00 2.76 -1.104038970e+00 -1.347460537e+00 -1.661042530e+00 2.78 -1.076290840e+00 -1.316082940e+00 -1.634741998e+00 2.80 -1.049388039e+00 -1.284593523e+00 -1.608367038e+00 2.82 -1.023321941e+00 -1.253088235e+00 -1.581913072e+00 2.84 -9.980825664e-01 -1.221676608e+00 -1.555376873e+00 2.86 -9.736583438e-01 -1.190472537e+00 -1.528757376e+00 2.88 -9.500358154e-01 -1.159585528e+00 -1.502056394e+00 2.90 -9.271992797e-01 -1.129113632e+00 -1.475279210e+00 2.92 -9.051303679e-01 -1.099138818e+00 -1.448435033e+00 2.94 -8.838075525e-01 -1.069724990e+00 -1.421537276e+00 2.96 -8.632055887e-01 -1.040918361e+00 -1.394603656e+00 2.98 -8.432949000e-01 -1.012749538e+00 -1.367656104e+00 3.00 -8.240409275e-01 -9.852365380e-01 -1.340720481e+00 3.02 -8.054034803e-01 -9.583879884e-01 -1.313826135e+00 3.04 -7.873361447e-01 -9.322059975e-01 -1.287005290e+00 3.06 -7.697858341e-01 -9.066883932e-01 -1.260292329e+00 3.08 -7.526925921e-01 -8.818302864e-01 -1.233722991e+00 3.10 -7.359897868e-01 -8.576250541e-01 -1.207333529e+00 3.12 -7.196048580e-01 -8.340649070e-01 -1.181159871e+00 3.14 -7.034607761e-01 -8.111411984e-01 -1.155236824e+00 3.16 -6.874783455e-01 -7.888445945e-01 -1.129597366e+00 3.18 -6.715794094e-01 -7.671651761e-01 -1.104272030e+00 3.20 -6.556908822e-01 -7.460925110e-01 -1.079288431e+00 3.22 -6.397493629e-01 -7.256157110e-01 -1.054670926e+00 3.24 -6.237058802e-01 -7.057234820e-01 -1.030440414e+00 3.26 -6.075301444e-01 -6.864041664e-01 -1.006614275e+00 3.28 -5.912135967e-01 -6.676457817e-01 -9.832064244e-01 3.30 -5.747706027e-01 -6.494360533e-01 -9.602274778e-01 3.32 -5.582373743e-01 -6.317624432e-01 -9.376849901e-01 3.34 -5.416685817e-01 -6.146121746e-01 -9.155837551e-01 3.36 -5.251320534e-01 -5.979722528e-01 -8.939261377e-01 3.38 -5.087023372e-01 -5.818294834e-01 -8.727124191e-01 3.40 -4.924540913e-01 -5.661704876e-01 -8.519411362e-01 3.42 -4.764562555e-01 -5.509817153e-01 -8.316094004e-01 3.44 -4.607677197e-01 -5.362494571e-01 -8.117131863e-01 3.46 -4.454348524e-01 -5.219598560e-01 -7.922475831e-01 3.48 -4.304908735e-01 -5.080989182e-01 -7.732070070e-01 3.50 -4.159567475e-01 -4.946525260e-01 -7.545853759e-01 3.52 -4.018430880e-01 -4.816064524e-01 -7.363762472e-01 3.54 -3.881525231e-01 -4.689463776e-01 -7.185729260e-01 3.56 -3.748820473e-01 -4.566579116e-01 -7.011685460e-01 3.58 -3.620250353e-01 -4.447266199e-01 -6.841561310e-01 3.60 -3.495727680e-01 -4.331380564e-01 -6.675286391e-01 3.62 -3.375154641e-01 -4.218778039e-01 -6.512789963e-01 3.64 -3.258429052e-01 -4.109315211e-01 -6.354001208e-01 3.66 -3.145447744e-01 -4.002850002e-01 -6.198849416e-01 3.68 -3.036108210e-01 -3.899242314e-01 -6.047264132e-01 3.70 -2.930309329e-01 -3.798354775e-01 -5.899175273e-01 3.72 -2.827951659e-01 -3.700053561e-01 -5.754513226e-01 3.74 -2.728937564e-01 -3.604209284e-01 -5.613208929e-01 3.76 -2.633171266e-01 -3.510697929e-01 -5.475193947e-01 3.78 -2.540558887e-01 -3.419401814e-01 -5.340400532e-01 3.80 -2.451008467e-01 -3.330210539e-01 -5.208761681e-01 3.82 -2.364429988e-01 -3.243021883e-01 -5.080211185e-01 3.84 -2.280735382e-01 -3.157742608e-01 -4.954683668e-01 3.86 -2.199838537e-01 -3.074289137e-01 -4.832114632e-01 3.88 -2.121655305e-01 -2.992588037e-01 -4.712440482e-01 3.90 -2.046103491e-01 -2.912576304e-01 -4.595598559e-01 3.92 -1.967257008e-01 -2.826388599e-01 -4.469731656e-01 3.94 -1.813173448e-01 -2.636706607e-01 -4.187078979e-01 3.96 -1.417117375e-01 -2.109139362e-01 -3.384588701e-01 3.98 -6.617320771e-02 -1.039556701e-01 -1.712173698e-01 4.00 -2.867710204e-28 -7.653261950e-28 -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 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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