# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2006--Lee-B-J-Lee-T-H-Kim-S-J--Fe-N # implementation = 2006--Lee-B-J--Fe-N--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 N N N 0.02 1.093458968e+03 -4.601463058e+03 1.646915978e+04 0.04 1.028796903e+03 -3.688073924e+03 1.444772835e+04 0.06 9.682423746e+02 -2.934880682e+03 1.266779312e+04 0.08 9.114399487e+02 -2.315225982e+03 1.110107146e+04 0.10 8.580843703e+02 -1.806794559e+03 9.722542878e+03 0.12 8.079109091e+02 -1.390909699e+03 8.510077254e+03 0.14 7.606877387e+02 -1.051944345e+03 7.444105057e+03 0.16 7.162099146e+02 -7.768277421e+02 6.507324819e+03 0.18 6.742946138e+02 -5.546318687e+02 5.684443678e+03 0.20 6.347773645e+02 -3.762246233e+02 4.961947296e+03 0.22 5.975090554e+02 -2.339789422e+02 4.327895850e+03 0.24 5.623535576e+02 -1.215288386e+02 3.771743164e+03 0.26 5.291858264e+02 -3.356483161e+01 3.284176389e+03 0.28 4.978903803e+02 3.433754799e+01 2.856973911e+03 0.30 4.683600770e+02 8.586148415e+01 2.482879437e+03 0.32 4.404951204e+02 1.240693065e+02 2.155490435e+03 0.34 4.142022508e+02 1.515033997e+02 1.869159303e+03 0.36 3.893940785e+02 1.702707733e+02 1.618905842e+03 0.38 3.659885299e+02 1.821139742e+02 1.400339731e+03 0.40 3.439083827e+02 1.884705896e+02 1.209591900e+03 0.42 3.230808719e+02 1.905232225e+02 1.043253766e+03 0.44 3.034373512e+02 1.892415041e+02 8.983234641e+02 0.46 2.849129995e+02 1.854174397e+02 7.721582518e+02 0.48 2.674465626e+02 1.796951581e+02 6.624324115e+02 0.50 2.509801246e+02 1.725959508e+02 5.671000059e+02 0.52 2.354589025e+02 1.645393309e+02 4.843619418e+02 0.54 2.208310604e+02 1.558607232e+02 4.126368467e+02 0.56 2.070475398e+02 1.468262945e+02 3.505353256e+02 0.58 1.940619038e+02 1.376453572e+02 2.968372073e+02 0.60 1.818301925e+02 1.284807124e+02 2.504714407e+02 0.62 1.703107892e+02 1.194572505e+02 2.104983349e+02 0.64 1.594642946e+02 1.106690781e+02 1.760938746e+02 0.66 1.492534099e+02 1.021854075e+02 1.465358716e+02 0.68 1.396428253e+02 9.405540782e+01 1.211917407e+02 0.70 1.305991168e+02 8.631219125e+01 9.950771231e+01 0.72 1.220906471e+02 7.897608083e+01 8.099931590e+01 0.74 1.140874729e+02 7.205728340e+01 6.524298676e+01 0.76 1.065612569e+02 6.555807243e+01 5.186866581e+01 0.78 9.948518386e+01 5.947456741e+01 4.055327705e+01 0.80 9.283388207e+01 5.379818203e+01 3.101498036e+01 0.82 8.658334791e+01 4.851680071e+01 2.300810923e+01 0.84 8.071087475e+01 4.361573209e+01 1.631871342e+01 0.86 7.519498536e+01 3.907847964e+01 1.076063554e+01 0.88 7.001536772e+01 3.488736206e+01 6.172058969e+00 0.90 6.515281415e+01 3.102401005e+01 2.412471808e+00 0.92 6.058916348e+01 2.746976142e+01 -6.400024330e-01 0.94 5.630724615e+01 2.420597247e+01 -3.090950491e+00 0.96 5.229083216e+01 2.121426027e+01 -5.031729795e+00 0.98 4.852458154e+01 1.847668827e+01 -6.541277503e+00 1.00 4.499399751e+01 1.597590505e+01 -7.687698047e+00 1.02 4.168538184e+01 1.369524490e+01 -8.529655589e+00 1.04 3.858579266e+01 1.161879717e+01 -9.117594735e+00 1.06 3.568300427e+01 9.731450180e+00 -9.494810076e+00 1.08 3.296546917e+01 8.018914781e+00 -9.698382743e+00 1.10 3.042228186e+01 6.467731634e+00 -9.760000006e+00 1.12 2.804314465e+01 5.065265634e+00 -9.706672063e+00 1.14 2.581833517e+01 3.799690411e+00 -9.561358493e+00 1.16 2.373867553e+01 2.659965294e+00 -9.343515368e+00 1.18 2.179550312e+01 1.635806724e+00 -9.069572703e+00 1.20 1.998064290e+01 7.176557442e-01 -8.753350805e+00 1.22 1.828638110e+01 -1.033571019e-01 -8.406423004e+00 1.24 1.670544038e+01 -8.354483806e-01 -8.038431419e+00 1.26 1.523095614e+01 -1.486219039e+00 -7.657361559e+00 1.28 1.385645420e+01 -2.062691651e+00 -7.269780888e+00 1.30 1.257582957e+01 -2.571347118e+00 -6.881045867e+00 1.32 1.138332632e+01 -3.018160420e+00 -6.495481424e+00 1.34 1.027351859e+01 -3.408635128e+00 -6.116536331e+00 1.36 9.241292493e+00 -3.747836472e+00 -5.746917552e+00 1.38 8.281829037e+00 -4.040422811e+00 -5.388706232e+00 1.40 7.390587929e+00 -4.290675445e+00 -5.043457689e+00 1.42 6.563292226e+00 -4.502526710e+00 -4.712287468e+00 1.44 5.795913811e+00 -4.679586359e+00 -4.395945265e+00 1.46 5.084659630e+00 -4.825166259e+00 -4.094878305e+00 1.48 4.425958660e+00 -4.942303435e+00 -3.809285564e+00 1.50 3.816449578e+00 -5.033781528e+00 -3.539164040e+00 1.52 3.252969078e+00 -5.102150731e+00 -3.284348139e+00 1.54 2.732540817e+00 -5.149746274e+00 -3.044543105e+00 1.56 2.252364952e+00 -5.178705547e+00 -2.819353295e+00 1.58 1.809808241e+00 -5.190983931e+00 -2.608306012e+00 1.60 1.402394666e+00 -5.188369424e+00 -2.410871499e+00 1.62 1.027796575e+00 -5.172496138e+00 -2.226479651e+00 1.64 6.838262922e-01 -5.144856745e+00 -2.054533885e+00 1.66 3.684281860e-01 -5.106813947e+00 -1.894422594e+00 1.68 7.967116586e-02 -5.059611041e+00 -1.745528524e+00 1.70 -1.842584121e-01 -5.004381646e+00 -1.607236385e+00 1.72 -4.250634532e-01 -4.942158650e+00 -1.478938959e+00 1.74 -6.443424658e-01 -4.873882446e+00 -1.360041927e+00 1.76 -8.435955561e-01 -4.800408510e+00 -1.249967629e+00 1.78 -1.024230093e+00 -4.722514360e+00 -1.148157909e+00 1.80 -1.187566061e+00 -4.640905969e+00 -1.054076201e+00 1.82 -1.334841117e+00 -4.556223648e+00 -9.672089811e-01 1.84 -1.467215371e+00 -4.469047467e+00 -8.870666937e-01 1.86 -1.585775894e+00 -4.379902228e+00 -8.131842464e-01 1.88 -1.691540978e+00 -4.289262047e+00 -7.451211470e-01 1.90 -1.785464161e+00 -4.197554557e+00 -6.824613567e-01 1.92 -1.868438020e+00 -4.105164779e+00 -6.248129130e-01 1.94 -1.941297754e+00 -4.012438679e+00 -5.718073728e-01 1.96 -2.004824559e+00 -3.919686433e+00 -5.230991153e-01 1.98 -2.059748821e+00 -3.827185433e+00 -4.783645408e-01 2.00 -2.106753111e+00 -3.735183049e+00 -4.373011921e-01 2.02 -2.146475024e+00 -3.643899167e+00 -3.996268258e-01 2.04 -2.179509840e+00 -3.553528516e+00 -3.650784499e-01 2.06 -2.206413038e+00 -3.464242813e+00 -3.334113465e-01 2.08 -2.227702661e+00 -3.376192729e+00 -3.043980924e-01 2.10 -2.243861539e+00 -3.289509691e+00 -2.778275876e-01 2.12 -2.255339377e+00 -3.204307540e+00 -2.535041012e-01 2.14 -2.262554726e+00 -3.120684045e+00 -2.312463412e-01 2.16 -2.265896828e+00 -3.038722299e+00 -2.108865533e-01 2.18 -2.265727344e+00 -2.958491985e+00 -1.922696520e-01 2.20 -2.262381982e+00 -2.880050548e+00 -1.752523882e-01 2.22 -2.256172022e+00 -2.803444247e+00 -1.597025534e-01 2.24 -2.247385734e+00 -2.728709133e+00 -1.454982231e-01 2.26 -2.236289719e+00 -2.655871928e+00 -1.325270385e-01 2.28 -2.223130152e+00 -2.584950826e+00 -1.206855282e-01 2.30 -2.208133946e+00 -2.515956217e+00 -1.098784674e-01 2.32 -2.191509839e+00 -2.448891351e+00 -1.000182755e-01 2.34 -2.173449408e+00 -2.383752921e+00 -9.102445061e-02 2.36 -2.154128015e+00 -2.320531601e+00 -8.282303875e-02 2.38 -2.133705685e+00 -2.259212523e+00 -7.534613846e-02 2.40 -2.112327935e+00 -2.199775697e+00 -6.853143744e-02 2.42 -2.090126539e+00 -2.142196394e+00 -6.232178074e-02 2.44 -2.067220254e+00 -2.086445479e+00 -5.666476864e-02 2.46 -2.043715496e+00 -2.032489709e+00 -5.151238279e-02 2.48 -2.019706990e+00 -1.980291993e+00 -4.682063890e-02 2.50 -1.995278380e+00 -1.929811629e+00 -4.254926466e-02 2.52 -1.970502830e+00 -1.881004506e+00 -3.866140117e-02 2.54 -1.945443598e+00 -1.833823298e+00 -3.512332661e-02 2.56 -1.920154617e+00 -1.788217639e+00 -3.190420063e-02 2.58 -1.894681067e+00 -1.744134286e+00 -2.897582819e-02 2.60 -1.869059969e+00 -1.701517293e+00 -2.631244145e-02 2.62 -1.843320796e+00 -1.660308181e+00 -2.389049867e-02 2.64 -1.817486102e+00 -1.620446131e+00 -2.168849868e-02 2.66 -1.791572206e+00 -1.581868195e+00 -1.968681010e-02 2.68 -1.765589897e+00 -1.544509539e+00 -1.786751403e-02 2.70 -1.739545194e+00 -1.508303731e+00 -1.621425938e-02 2.72 -1.713440151e+00 -1.473183075e+00 -1.471212984e-02 2.74 -1.687273700e+00 -1.439078991e+00 -1.334752162e-02 2.76 -1.661042530e+00 -1.405922473e+00 -1.210803118e-02 2.78 -1.634741998e+00 -1.373644594e+00 -1.098235223e-02 2.80 -1.608367038e+00 -1.342177084e+00 -9.960181118e-03 2.82 -1.581913072e+00 -1.311452967e+00 -9.032130158e-03 2.84 -1.555376873e+00 -1.281407250e+00 -8.189648184e-03 2.86 -1.528757377e+00 -1.251977653e+00 -7.424947722e-03 2.88 -1.502056394e+00 -1.223105360e+00 -6.730938332e-03 2.90 -1.475279210e+00 -1.194735776e+00 -6.101165564e-03 2.92 -1.448435033e+00 -1.166819247e+00 -5.529755118e-03 2.94 -1.421537276e+00 -1.139311734e+00 -5.011361752e-03 2.96 -1.394603656e+00 -1.112175393e+00 -4.541122576e-03 2.98 -1.367656104e+00 -1.085379026e+00 -4.114614352e-03 3.00 -1.340720481e+00 -1.058898395e+00 -3.727814479e-03 3.02 -1.313826135e+00 -1.032716347e+00 -3.377065359e-03 3.04 -1.287005290e+00 -1.006822755e+00 -3.059041847e-03 3.06 -1.260292329e+00 -9.812142499e-01 -2.770721549e-03 3.08 -1.233722991e+00 -9.558937619e-01 -2.509357702e-03 3.10 -1.207333529e+00 -9.308698736e-01 -2.272454444e-03 3.12 -1.181159871e+00 -9.061560162e-01 -2.057744244e-03 3.14 -1.155236824e+00 -8.817695418e-01 -1.863167329e-03 3.16 -1.129597366e+00 -8.577307141e-01 -1.686852929e-03 3.18 -1.104272030e+00 -8.340616630e-01 -1.527102178e-03 3.20 -1.079288431e+00 -8.107853504e-01 -1.382372538e-03 3.22 -1.054670926e+00 -7.879245915e-01 -1.251263607e-03 3.24 -1.030440414e+00 -7.655011712e-01 -1.132504193e-03 3.26 -1.006614275e+00 -7.435350864e-01 -1.024940548e-03 3.28 -9.832064244e-01 -7.220439373e-01 -9.275256464e-04 3.30 -9.602274778e-01 -7.010424784e-01 -8.393094403e-04 3.32 -9.376849901e-01 -6.805423339e-01 -7.594299784e-04 3.34 -9.155837551e-01 -6.605518679e-01 -6.871053337e-04 3.36 -8.939261377e-01 -6.410761967e-01 -6.216262569e-04 3.38 -8.727124191e-01 -6.221173224e-01 -5.623494959e-04 3.40 -8.519411362e-01 -6.036743625e-01 -5.086917204e-04 3.42 -8.316094004e-01 -5.857438511e-01 -4.601239990e-04 3.44 -8.117131863e-01 -5.683200836e-01 -4.161667775e-04 3.46 -7.922475831e-01 -5.513954821e-01 -3.763853162e-04 3.48 -7.732070070e-01 -5.349609596e-01 -3.403855427e-04 3.50 -7.545853759e-01 -5.190062658e-01 -3.078102842e-04 3.52 -7.345165939e-01 -5.023471327e-01 -3.759980354e-04 3.54 -6.896355235e-01 -4.703099680e-01 -1.684987643e-03 3.56 -5.616939186e-01 -3.858848363e-01 -6.046460459e-03 3.58 -2.899855806e-01 -2.055728092e-01 -9.831272094e-03 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 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 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