# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe # implementation = 2021--Starikov-S--Fe--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 nmFe nmFe nmFe 0.02 1.318629802e+01 -4.036261180e+00 -6.075601597e+00 0.04 1.333129751e+01 -4.125779893e+00 -6.051590690e+00 0.06 1.432164647e+01 -4.251835193e+00 -6.011839448e+00 0.08 1.594442796e+01 -4.399720237e+00 -5.957375580e+00 0.10 1.802459166e+01 -4.555689514e+00 -5.889202397e+00 0.12 2.041907392e+01 -4.706993001e+00 -5.808284734e+00 0.14 2.301174817e+01 -4.843089591e+00 -5.715549226e+00 0.16 2.570909717e+01 -4.963392628e+00 -5.611933023e+00 0.18 2.843651219e+01 -5.070730282e+00 -5.498306884e+00 0.20 3.113513552e+01 -5.167750967e+00 -5.375530779e+00 0.22 3.375917333e+01 -5.256866162e+00 -5.244441168e+00 0.24 3.627361504e+01 -5.340295108e+00 -5.105745770e+00 0.26 3.865230323e+01 -5.419701594e+00 -4.960037846e+00 0.28 4.087630550e+01 -5.495097169e+00 -4.807880629e+00 0.30 4.293254561e+01 -5.566104389e+00 -4.649826212e+00 0.32 4.481265707e+01 -5.632393612e+00 -4.486397776e+00 0.34 4.651202669e+01 -5.693664894e+00 -4.318103822e+00 0.36 4.801870471e+01 -5.749677589e+00 -4.145439907e+00 0.38 4.931923582e+01 -5.800157924e+00 -3.968872228e+00 0.40 5.042491025e+01 -5.845051345e+00 -3.788860764e+00 0.42 5.134811446e+01 -5.884422367e+00 -3.605841260e+00 0.44 5.210134953e+01 -5.918293734e+00 -3.420242407e+00 0.46 5.269811495e+01 -5.946729621e+00 -3.232471962e+00 0.48 5.315469520e+01 -5.969795743e+00 -3.042927004e+00 0.50 5.348734054e+01 -5.987583602e+00 -2.851988748e+00 0.52 5.371142008e+01 -6.000152049e+00 -2.660027202e+00 0.54 5.384136215e+01 -6.008214874e+00 -2.467395325e+00 0.56 5.388981059e+01 -6.012847454e+00 -2.274435548e+00 0.58 5.386244462e+01 -6.014998031e+00 -2.081483610e+00 0.60 5.376259577e+01 -6.015593228e+00 -1.888855137e+00 0.62 5.359342754e+01 -6.015468130e+00 -1.696861029e+00 0.64 5.335797073e+01 -6.015377475e+00 -1.505795883e+00 0.66 5.305913500e+01 -6.015989898e+00 -1.315946278e+00 0.68 5.270085426e+01 -6.017814027e+00 -1.127583221e+00 0.70 5.228961275e+01 -6.020054839e+00 -9.410286245e-01 0.72 5.183168929e+01 -6.021401131e+00 -7.567932409e-01 0.74 5.133284088e+01 -6.020700849e+00 -5.754084735e-01 0.76 5.079833115e+01 -6.016934824e+00 -3.973925330e-01 0.78 5.023283565e+01 -6.009229574e+00 -2.232559908e-01 0.80 4.964041578e+01 -5.996843922e+00 -5.350055965e-02 0.82 4.902278783e+01 -5.979146645e+00 1.113882760e-01 0.84 4.838081438e+01 -5.955642617e+00 2.709374098e-01 0.86 4.771537215e+01 -5.925963501e+00 4.246819550e-01 0.88 4.702735637e+01 -5.890555980e+00 5.721686513e-01 0.90 4.631764218e+01 -5.850595218e+00 7.129601328e-01 0.92 4.558715428e+01 -5.807209893e+00 8.466316523e-01 0.94 4.483685736e+01 -5.761373394e+00 9.727697307e-01 0.96 4.440095226e+01 -5.713973113e+00 1.090975817e+00 0.98 4.350273261e+01 -5.665784609e+00 1.200866977e+00 1.00 4.244930987e+01 -5.617491768e+00 1.302074410e+00 1.02 4.126007645e+01 -5.569681529e+00 1.394242256e+00 1.04 3.994435897e+01 -5.522856678e+00 1.477033938e+00 1.06 3.851264936e+01 -5.477436670e+00 1.550139421e+00 1.08 3.697639650e+01 -5.433782960e+00 1.613247128e+00 1.10 3.534805775e+01 -5.392073195e+00 1.666074070e+00 1.12 3.364089614e+01 -5.350959043e+00 1.708354085e+00 1.14 3.186851046e+01 -5.308477121e+00 1.739840983e+00 1.16 3.004492976e+01 -5.263064140e+00 1.760316726e+00 1.18 2.818467794e+01 -5.213441149e+00 1.770320881e+00 1.20 2.630248376e+01 -5.158688199e+00 1.770789630e+00 1.22 2.441318076e+01 -5.098206158e+00 1.762670509e+00 1.24 2.253147109e+01 -5.031652308e+00 1.746944703e+00 1.26 2.067173964e+01 -4.958899801e+00 1.724616750e+00 1.28 1.884781560e+01 -4.880063621e+00 1.696719217e+00 1.30 1.707279913e+01 -4.795429232e+00 1.664320605e+00 1.32 1.535889995e+01 -4.705407879e+00 1.628502872e+00 1.34 1.371716331e+01 -4.610594706e+00 1.590393794e+00 1.36 1.215744343e+01 -4.511666199e+00 1.551148909e+00 1.38 1.068819656e+01 -4.409414583e+00 1.511956992e+00 1.40 9.315792812e+00 -4.304699381e+00 1.474038805e+00 1.42 8.039834185e+00 -4.198450266e+00 1.438660715e+00 1.44 6.856997753e+00 -4.091621551e+00 1.407127767e+00 1.46 5.763634393e+00 -3.985208571e+00 1.380770409e+00 1.48 4.755953600e+00 -3.880209395e+00 1.360977561e+00 1.50 3.829887486e+00 -3.777456868e+00 1.349173649e+00 1.52 2.982975515e+00 -3.658210532e+00 1.346823428e+00 1.54 2.209070572e+00 -3.547447656e+00 1.355440836e+00 1.56 1.505288455e+00 -3.460006124e+00 1.282208421e+00 1.58 8.675222279e-01 -3.419808723e+00 1.323654467e+00 1.60 2.917171655e-01 -3.380438461e+00 1.381605690e+00 1.62 -2.260386617e-01 -3.340357998e+00 1.460935078e+00 1.64 -6.896250520e-01 -3.299481176e+00 1.562183292e+00 1.66 -1.102717204e+00 -3.257633397e+00 1.686881661e+00 1.68 -1.468872605e+00 -3.214749379e+00 1.598697030e+00 1.70 -1.791703161e+00 -3.170772197e+00 1.497729955e+00 1.72 -2.074293379e+00 -3.125530363e+00 1.399609858e+00 1.74 -2.319695417e+00 -3.078966459e+00 1.306054376e+00 1.76 -2.530965844e+00 -3.031010875e+00 1.217181716e+00 1.78 -2.710439673e+00 -2.981629745e+00 1.134283962e+00 1.80 -2.860792992e+00 -2.930652616e+00 1.057892353e+00 1.82 -2.991865215e+00 -2.878135174e+00 9.881612156e-01 1.84 -3.099805802e+00 -2.823927172e+00 9.264102133e-01 1.86 -3.190050389e+00 -2.768110061e+00 8.717107256e-01 1.88 -3.262713942e+00 -2.710695777e+00 8.254688853e-01 1.90 -3.318258495e+00 -2.651725050e+00 7.856988012e-01 1.92 -3.356111865e+00 -2.590836807e+00 7.530043986e-01 1.94 -3.376454103e+00 -2.528023563e+00 7.256914028e-01 1.96 -3.378914330e+00 -2.463273397e+00 7.042488074e-01 1.98 -3.364161932e+00 -2.396158961e+00 6.871039623e-01 2.00 -3.331779904e+00 -2.326570065e+00 6.745464953e-01 2.02 -3.282561692e+00 -2.242560529e+00 6.778629400e-01 2.04 -3.217324764e+00 -2.171418147e+00 6.649468123e-01 2.06 -3.137949475e+00 -2.100710628e+00 6.516858064e-01 2.08 -3.046288713e+00 -2.031497834e+00 6.382986954e-01 2.10 -2.943524289e+00 -1.963385907e+00 6.247731222e-01 2.12 -2.829132857e+00 -1.897515263e+00 6.112571968e-01 2.14 -2.666564876e+00 -1.833754287e+00 5.977350286e-01 2.16 -2.512856556e+00 -1.772799491e+00 5.843439376e-01 2.18 -2.368398515e+00 -1.714469255e+00 5.710794523e-01 2.20 -2.232926145e+00 -1.661495773e+00 5.580657050e-01 2.22 -2.106109903e+00 -1.607634032e+00 5.453042539e-01 2.24 -1.987564842e+00 -1.546121761e+00 5.329221805e-01 2.26 -1.876857925e+00 -1.489098082e+00 5.209450413e-01 2.28 -1.773520698e+00 -1.437582481e+00 5.094934387e-01 2.30 -1.677055699e+00 -1.390718142e+00 4.985862375e-01 2.32 -1.586996172e+00 -1.348037291e+00 4.882787391e-01 2.34 -1.502920665e+00 -1.309149944e+00 4.786398837e-01 2.36 -1.424399781e+00 -1.273214634e+00 4.696440273e-01 2.38 -1.351013998e+00 -1.240061592e+00 4.614126298e-01 2.40 -1.282346403e+00 -1.208858859e+00 4.538905572e-01 2.42 -1.217979631e+00 -1.179249395e+00 4.471609392e-01 2.44 -1.157493667e+00 -1.150643501e+00 4.411992934e-01 2.46 -1.100466051e+00 -1.122608661e+00 4.361269785e-01 2.48 -1.046593090e+00 -1.094617675e+00 4.318633268e-01 2.50 -9.958099520e-01 -1.066163318e+00 4.285471421e-01 2.52 -9.480832616e-01 -1.037098302e+00 4.259698577e-01 2.54 -9.033802341e-01 -1.007182399e+00 4.240776444e-01 2.56 -8.616671626e-01 -9.764086166e-01 4.226708898e-01 2.58 -8.229117890e-01 -9.445137485e-01 4.216741813e-01 2.60 -7.870289413e-01 -9.115101715e-01 4.209542467e-01 2.62 -7.538800116e-01 -8.771095203e-01 4.204699188e-01 2.64 -7.233265070e-01 -8.413656215e-01 4.201555416e-01 2.66 -6.952333767e-01 -8.039535419e-01 4.199404329e-01 2.68 -6.694681967e-01 -7.649720760e-01 4.197591836e-01 2.70 -6.459023287e-01 -7.240610477e-01 4.194976423e-01 2.72 -6.244105176e-01 -6.813277613e-01 4.190839514e-01 2.74 -6.048709066e-01 -6.364192817e-01 4.183558963e-01 2.76 -5.871649440e-01 -5.897506167e-01 4.172579911e-01 2.78 -5.711747545e-01 -5.416403193e-01 4.156292639e-01 2.80 -5.567563496e-01 -4.927824908e-01 4.134520196e-01 2.82 -5.437479369e-01 -4.436498247e-01 4.105966199e-01 2.84 -5.319877978e-01 -3.948115784e-01 4.070048823e-01 2.86 -5.213003377e-01 -3.467774792e-01 4.026483496e-01 2.88 -5.115093101e-01 -3.002173879e-01 3.973815871e-01 2.90 -5.024482222e-01 -2.555699807e-01 3.912446590e-01 2.92 -4.939486025e-01 -2.133976874e-01 3.841774374e-01 2.94 -4.858394468e-01 -1.741790752e-01 3.761656578e-01 2.96 -4.779472744e-01 -1.387399692e-01 3.671050141e-01 2.98 -4.700966995e-01 -1.071626525e-01 3.571330877e-01 3.00 -4.621102890e-01 -8.048975534e-02 3.461436444e-01 3.02 -4.538092734e-01 -5.780684550e-02 3.343718393e-01 3.04 -4.450130969e-01 -3.942160446e-02 3.217779435e-01 3.06 -4.355405103e-01 -2.446263947e-02 3.085498286e-01 3.08 -4.252090347e-01 -1.308770923e-02 2.946790372e-01 3.10 -4.138907679e-01 -4.565939339e-03 2.803375769e-01 3.12 -4.016438381e-01 1.051939719e-03 2.655316266e-01 3.14 -3.885658801e-01 4.406469373e-03 2.503836858e-01 3.16 -3.747460009e-01 5.532931141e-03 2.349205950e-01 3.18 -3.602667649e-01 4.985562828e-03 2.192548060e-01 3.20 -3.452112358e-01 2.883509447e-03 2.034463890e-01 3.22 -3.296633787e-01 -2.996380494e-04 1.875950902e-01 3.24 -3.137080041e-01 -4.382771583e-03 1.717842667e-01 3.26 -2.974313259e-01 -9.116900201e-03 1.560632298e-01 3.28 -2.809209025e-01 -1.453806199e-02 1.404790554e-01 3.30 -2.642657649e-01 -2.051297433e-02 1.250465256e-01 3.32 -2.475567001e-01 -2.705437717e-02 1.098136169e-01 3.34 -2.308885420e-01 -3.406647664e-02 9.477721692e-02 3.36 -2.143594724e-01 -4.151134505e-02 7.995338273e-02 3.38 -1.980682017e-01 -4.934952176e-02 6.536860022e-02 3.40 -1.821136463e-01 -5.749403720e-02 5.100805303e-02 3.42 -1.665860147e-01 -6.593413935e-02 3.692236675e-02 3.44 -1.515380277e-01 -7.457749499e-02 2.308857297e-02 3.46 -1.370016898e-01 -8.338863035e-02 9.542451379e-03 3.48 -1.230089720e-01 -9.230491238e-02 -3.726615094e-03 3.50 -1.095921569e-01 -1.012614075e-01 -1.666318232e-02 3.52 -9.678404907e-02 -1.101464482e-01 -2.929560568e-02 3.54 -8.461765711e-02 -1.188317350e-01 -4.154722870e-02 3.56 -7.312637766e-02 -1.272366748e-01 -5.345417886e-02 3.58 -6.234393876e-02 -1.352013816e-01 -6.493941440e-02 3.60 -5.230433419e-02 -1.426692057e-01 -7.603399379e-02 3.62 -4.304180036e-02 -1.494563749e-01 -8.666009604e-02 3.64 -3.459080831e-02 -1.555340576e-01 -9.685287627e-02 3.66 -2.698596908e-02 -1.606908010e-01 -1.065296570e-01 3.68 -2.026201967e-02 -1.649260842e-01 -1.157299950e-01 3.70 -1.445539707e-02 -1.680079755e-01 -1.243754478e-01 3.72 -9.605967142e-03 -1.699548922e-01 -1.325131164e-01 3.74 -5.686410883e-03 -1.705569220e-01 -1.400724618e-01 3.76 -2.641536057e-03 -1.701107448e-01 -1.471434956e-01 3.78 -4.159006814e-04 -1.687113443e-01 -1.537044085e-01 3.80 1.046269217e-03 -1.666830509e-01 -1.598534742e-01 3.82 1.801867981e-03 -1.641616848e-01 -1.655742812e-01 3.84 1.909365890e-03 -1.614133863e-01 -1.709504790e-01 3.86 1.428035730e-03 -1.586311856e-01 -1.759883683e-01 3.88 4.177684337e-04 -1.560372457e-01 -1.807347318e-01 3.90 -1.061007868e-03 -1.538668918e-01 -1.852200350e-01 3.92 -2.947331905e-03 -1.522883852e-01 -1.894984869e-01 3.94 -5.179881922e-03 -1.515718975e-01 -1.935861875e-01 3.96 -7.696972685e-03 -1.518997895e-01 -1.975265387e-01 3.98 -1.043860932e-02 -1.534628935e-01 -2.013547631e-01 4.00 -1.336140929e-02 -1.563581709e-01 -2.050662876e-01 4.02 -1.643057340e-02 -1.602624212e-01 -2.086527957e-01 4.04 -1.961487676e-02 -1.651517610e-01 -2.120706741e-01 4.06 -2.288925732e-02 -1.707096919e-01 -2.153170970e-01 4.08 -2.622938045e-02 -1.768647747e-01 -2.183333293e-01 4.10 -2.961114618e-02 -1.833660653e-01 -2.211199799e-01 4.12 -3.301062970e-02 -1.900839996e-01 -2.236139190e-01 4.14 -3.640426793e-02 -1.968204287e-01 -2.258192040e-01 4.16 -3.976880421e-02 -2.033964155e-01 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