# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2007--Lee-B-J-Jang-J-W--Fe-H # implementation = 2007--Lee-B-J--Fe-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 Fe Fe Fe H H H 0.02 1.093458968e+03 1.731425404e+03 1.587728080e+02 0.04 1.028796903e+03 1.580915402e+03 1.403528594e+02 0.06 9.682423746e+02 1.442434793e+03 1.238255353e+02 0.08 9.114399487e+02 1.315240004e+03 1.090087893e+02 0.10 8.580843703e+02 1.198568128e+03 9.573737270e+01 0.12 8.079109091e+02 1.091662705e+03 8.386132875e+01 0.14 7.606877387e+02 9.937902967e+02 7.324461825e+01 0.16 7.162099146e+02 9.042506480e+02 6.376386647e+01 0.18 6.742946138e+02 8.223824271e+02 5.530722032e+01 0.20 6.347773645e+02 7.475659574e+02 4.777330642e+01 0.22 5.975090554e+02 6.792239308e+02 4.107028116e+01 0.24 5.623535576e+02 6.168208000e+02 3.511496496e+01 0.26 5.291858264e+02 5.598613359e+02 2.983205324e+01 0.28 4.978903803e+02 5.078886842e+02 2.515339743e+01 0.30 4.683600770e+02 4.604821498e+02 2.101735007e+01 0.32 4.404951204e+02 4.172548637e+02 1.736816821e+01 0.34 4.142022508e+02 3.778514348e+02 1.415547012e+01 0.36 3.893940785e+02 3.419456510e+02 1.133374066e+01 0.38 3.659885299e+02 3.092382719e+02 8.861880933e+00 0.40 3.439083827e+02 2.794549359e+02 6.702798444e+00 0.42 3.230808719e+02 2.523441928e+02 4.823034173e+00 0.44 3.034373512e+02 2.276756683e+02 3.192423263e+00 0.46 2.849129995e+02 2.052383578e+02 1.783786415e+00 0.48 2.674465626e+02 1.848390462e+02 5.726492456e-01 0.50 2.509801246e+02 1.663008487e+02 -4.630128568e-01 0.52 2.354589025e+02 1.494618641e+02 -1.343006644e+00 0.54 2.208310604e+02 1.341739357e+02 -2.085131747e+00 0.56 2.070475398e+02 1.203015099e+02 -2.705372130e+00 0.58 1.940619038e+02 1.077205873e+02 -3.218069976e+00 0.60 1.818301925e+02 9.631775797e+01 -3.636083572e+00 0.62 1.703107892e+02 8.598931492e+01 -3.970930634e+00 0.64 1.594642946e+02 7.664043972e+01 -4.232918361e+00 0.66 1.492534099e+02 6.818445380e+01 -4.431261428e+00 0.68 1.396428253e+02 6.054213062e+01 -4.574188995e+00 0.70 1.305991168e+02 5.364106350e+01 -4.669041719e+00 0.72 1.220906471e+02 4.741508462e+01 -4.722359689e+00 0.74 1.140874729e+02 4.180373089e+01 -4.739962080e+00 0.76 1.065612569e+02 3.675175297e+01 -4.727019311e+00 0.78 9.948518386e+01 3.220866390e+01 -4.688118360e+00 0.80 9.283388207e+01 2.812832427e+01 -4.627321881e+00 0.82 8.658334791e+01 2.446856110e+01 -4.548221676e+00 0.84 8.071087475e+01 2.119081793e+01 -4.453987054e+00 0.86 7.519498536e+01 1.825983416e+01 -4.347408535e+00 0.88 7.001536772e+01 1.564335145e+01 -4.230937333e+00 0.90 6.515281415e+01 1.331184593e+01 -4.106721011e+00 0.92 6.058916348e+01 1.123828464e+01 -3.976635659e+00 0.94 5.630724615e+01 9.397905047e+00 -3.842314925e+00 0.96 5.229083216e+01 7.768016566e+00 -3.705176182e+00 0.98 4.852458154e+01 6.327823042e+00 -3.566444113e+00 1.00 4.499399751e+01 5.058265030e+00 -3.427171940e+00 1.02 4.168538184e+01 3.941880639e+00 -3.288260541e+00 1.04 3.858579266e+01 2.962683472e+00 -3.150475630e+00 1.06 3.568300427e+01 2.106055936e+00 -3.014463206e+00 1.08 3.296546917e+01 1.358655914e+00 -2.880763421e+00 1.10 3.042228186e+01 7.083345923e-01 -2.749823028e+00 1.12 2.804314465e+01 1.440630551e-01 -2.622006536e+00 1.14 2.581833517e+01 -3.441347478e-01 -2.497606211e+00 1.16 2.373867553e+01 -7.652449378e-01 -2.376851016e+00 1.18 2.179550312e+01 -1.127324544e+00 -2.259914613e+00 1.20 1.998064290e+01 -1.437561815e+00 -2.146922505e+00 1.22 1.828638110e+01 -1.702337074e+00 -2.037958405e+00 1.24 1.670544038e+01 -1.927284617e+00 -1.933069917e+00 1.26 1.523095614e+01 -2.117355627e+00 -1.832273585e+00 1.28 1.385645420e+01 -2.276881627e+00 -1.735559386e+00 1.30 1.257582957e+01 -2.409637632e+00 -1.642894708e+00 1.32 1.138332632e+01 -2.518904001e+00 -1.554227879e+00 1.34 1.027351859e+01 -2.607525893e+00 -1.469491288e+00 1.36 9.241292493e+00 -2.677969361e+00 -1.388604138e+00 1.38 8.281829037e+00 -2.732373226e+00 -1.311474865e+00 1.40 7.390587929e+00 -2.772596157e+00 -1.238003272e+00 1.42 6.563292226e+00 -2.800258610e+00 -1.168082395e+00 1.44 5.795913811e+00 -2.816779519e+00 -1.101600130e+00 1.46 5.084659630e+00 -2.823407873e+00 -1.038440654e+00 1.48 4.425958660e+00 -2.821249461e+00 -9.784856585e-01 1.50 3.816449578e+00 -2.811289209e+00 -9.216154116e-01 1.52 3.252969078e+00 -2.794409593e+00 -8.677096764e-01 1.54 2.732540817e+00 -2.771405657e+00 -8.166484935e-01 1.56 2.252364952e+00 -2.742997151e+00 -7.683128470e-01 1.58 1.809808241e+00 -2.709838285e+00 -7.225852275e-01 1.60 1.402394666e+00 -2.672525555e+00 -6.793501019e-01 1.62 1.027796575e+00 -2.631604020e+00 -6.384943029e-01 1.64 6.838262922e-01 -2.587572376e+00 -5.999073470e-01 1.66 3.684281860e-01 -2.540887107e+00 -5.634816893e-01 1.68 7.967116586e-02 -2.491965936e+00 -5.291129240e-01 1.70 -1.842584121e-01 -2.441190752e+00 -4.966999360e-01 1.72 -4.250634532e-01 -2.388910157e+00 -4.661450110e-01 1.74 -6.443424658e-01 -2.335441732e+00 -4.373539102e-01 1.76 -8.435955561e-01 -2.281074100e+00 -4.102359116e-01 1.78 -1.024230093e+00 -2.226068841e+00 -3.847038264e-01 1.80 -1.187566061e+00 -2.170662286e+00 -3.606739909e-01 1.82 -1.334841117e+00 -2.115067228e+00 -3.380662391e-01 1.84 -1.467215371e+00 -2.059474555e+00 -3.168038593e-01 1.86 -1.585775894e+00 -2.004054812e+00 -2.968135356e-01 1.88 -1.691540978e+00 -1.948959699e+00 -2.780252794e-01 1.90 -1.785464161e+00 -1.894323511e+00 -2.603723502e-01 1.92 -1.868438020e+00 -1.840264500e+00 -2.437911694e-01 1.94 -1.941297754e+00 -1.786886184e+00 -2.282212287e-01 1.96 -2.004824559e+00 -1.734278576e+00 -2.136049930e-01 1.98 -2.059748821e+00 -1.682519355e+00 -1.998878007e-01 2.00 -2.106753111e+00 -1.631674954e+00 -1.870177617e-01 2.02 -2.146475024e+00 -1.581801592e+00 -1.749456538e-01 2.04 -2.179509840e+00 -1.532946227e+00 -1.636248194e-01 2.06 -2.206413038e+00 -1.485147444e+00 -1.530110614e-01 2.08 -2.227702661e+00 -1.438436280e+00 -1.430625407e-01 2.10 -2.243861539e+00 -1.392836982e+00 -1.337396745e-01 2.12 -2.255339377e+00 -1.348367709e+00 -1.250050366e-01 2.14 -2.262554726e+00 -1.305041173e+00 -1.168232595e-01 2.16 -2.265896828e+00 -1.262865224e+00 -1.091609392e-01 2.18 -2.265727344e+00 -1.221843393e+00 -1.019865415e-01 2.20 -2.262381982e+00 -1.181975380e+00 -9.527031255e-02 2.22 -2.256172022e+00 -1.143257499e+00 -8.898419102e-02 2.24 -2.247385734e+00 -1.105683085e+00 -8.310172357e-02 2.26 -2.236289719e+00 -1.069242861e+00 -7.759798346e-02 2.28 -2.223130152e+00 -1.033925275e+00 -7.244949203e-02 2.30 -2.208133946e+00 -9.997167942e-01 -6.763414331e-02 2.32 -2.191509839e+00 -9.666021861e-01 -6.313113163e-02 2.34 -2.173449408e+00 -9.345647582e-01 -5.892088225e-02 2.36 -2.154128015e+00 -9.035865819e-01 -5.498498504e-02 2.38 -2.133705685e+00 -8.736486910e-01 -5.130613099e-02 2.40 -2.112327935e+00 -8.447312607e-01 -4.786805169e-02 2.42 -2.090126539e+00 -8.168137677e-01 -4.465546157e-02 2.44 -2.067220254e+00 -7.898751333e-01 -4.165400287e-02 2.46 -2.043715496e+00 -7.638938520e-01 -3.885019330e-02 2.48 -2.019706990e+00 -7.388481048e-01 -3.623137622e-02 2.50 -1.995278380e+00 -7.147158606e-01 -3.378567335e-02 2.52 -1.970502830e+00 -6.914749656e-01 -3.150193987e-02 2.54 -1.945443598e+00 -6.691032224e-01 -2.936972180e-02 2.56 -1.920154617e+00 -6.475784589e-01 -2.737921561e-02 2.58 -1.894681067e+00 -6.268785888e-01 -2.552122998e-02 2.60 -1.869059969e+00 -6.069816639e-01 -2.378714959e-02 2.62 -1.843320796e+00 -5.878659190e-01 -2.216890084e-02 2.64 -1.817486102e+00 -5.695098097e-01 -2.065891946e-02 2.66 -1.791572206e+00 -5.518920449e-01 -1.925011988e-02 2.68 -1.765589897e+00 -5.349916124e-01 -1.793586634e-02 2.70 -1.739545194e+00 -5.187878002e-01 -1.670994557e-02 2.72 -1.713440151e+00 -5.032602121e-01 -1.556654103e-02 2.74 -1.687273700e+00 -4.883887794e-01 -1.450020864e-02 2.76 -1.661042530e+00 -4.741537679e-01 -1.350585385e-02 2.78 -1.634741998e+00 -4.605357814e-01 -1.257871005e-02 2.80 -1.608367038e+00 -4.475157604e-01 -1.171431830e-02 2.82 -1.581913072e+00 -4.350749785e-01 -1.090850812e-02 2.84 -1.555376873e+00 -4.231950346e-01 -1.015737953e-02 2.86 -1.528757377e+00 -4.118578417e-01 -9.457286060e-03 2.88 -1.502056394e+00 -4.010456130e-01 -8.804818846e-03 2.90 -1.475279210e+00 -3.907408444e-01 -8.196791616e-03 2.92 -1.448435033e+00 -3.809262946e-01 -7.630226615e-03 2.94 -1.421537276e+00 -3.715849616e-01 -7.102341369e-03 2.96 -1.394603656e+00 -3.627000566e-01 -6.610536247e-03 2.98 -1.367656104e+00 -3.542549754e-01 -6.152382795e-03 3.00 -1.340720481e+00 -3.462332666e-01 -5.725612768e-03 3.02 -1.313826135e+00 -3.386185976e-01 -5.328107851e-03 3.04 -1.287005290e+00 -3.313947182e-01 -4.957890001e-03 3.06 -1.260292329e+00 -3.245454220e-01 -4.613112401e-03 3.08 -1.233722991e+00 -3.180545056e-01 -4.292050967e-03 3.10 -1.207333529e+00 -3.119057274e-01 -3.993096388e-03 3.12 -1.181159871e+00 -3.060827643e-01 -3.714746667e-03 3.14 -1.155236824e+00 -3.005691687e-01 -3.455600128e-03 3.16 -1.129597366e+00 -2.953483264e-01 -3.214348866e-03 3.18 -1.104272030e+00 -2.904034154e-01 -2.989772612e-03 3.20 -1.079288431e+00 -2.857173681e-01 -2.780732982e-03 3.22 -1.054670926e+00 -2.812728375e-01 -2.586168101e-03 3.24 -1.030440414e+00 -2.770521697e-01 -2.405087563e-03 3.26 -1.006614275e+00 -2.730373840e-01 -2.236567717e-03 3.28 -9.832064244e-01 -2.692101637e-01 -2.079747253e-03 3.30 -9.602274778e-01 -2.655518594e-01 -1.933823077e-03 3.32 -9.376849901e-01 -2.620435076e-01 -1.798046448e-03 3.34 -9.155837551e-01 -2.586658673e-01 -1.671719364e-03 3.36 -8.939261377e-01 -2.553994777e-01 -1.554191187e-03 3.38 -8.727124191e-01 -2.522247384e-01 -1.444855483e-03 3.40 -8.519411362e-01 -2.491220163e-01 -1.343147072e-03 3.42 -8.316094004e-01 -2.460717777e-01 -1.248539264e-03 3.44 -8.117131863e-01 -2.430547500e-01 -1.160541285e-03 3.46 -7.922475831e-01 -2.400521087e-01 -1.078695863e-03 3.48 -7.732070070e-01 -2.370456914e-01 -1.002576981e-03 3.50 -7.545853759e-01 -2.340182323e-01 -9.317877663e-04 3.52 -7.345165939e-01 -2.305148058e-01 -8.637515760e-04 3.54 -6.896355235e-01 -2.208476063e-01 -7.720708644e-04 3.56 -5.616939186e-01 -1.891191489e-01 -5.980952799e-04 3.58 -2.899855806e-01 -1.095056344e-01 -2.930893676e-04 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 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