# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe # implementation = 2021--Starikov-S--Fe--LAMMPS--ipr2 # 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 -5.957091691e+00 0.10 1.802459166e+01 -4.555689514e+00 -5.886098344e+00 0.12 2.041907392e+01 -4.706993001e+00 -5.799343007e+00 0.14 2.301174817e+01 -4.843089591e+00 -5.697751392e+00 0.16 2.570909717e+01 -4.963392628e+00 -5.582259486e+00 0.18 2.843651219e+01 -5.070730282e+00 -5.453735929e+00 0.20 3.113513552e+01 -5.167750967e+00 -5.313037272e+00 0.22 3.375917333e+01 -5.256866162e+00 -5.160994998e+00 0.24 3.627361504e+01 -5.340295108e+00 -4.998311669e+00 0.26 3.865230323e+01 -5.419701594e+00 -4.825576725e+00 0.28 4.087630550e+01 -5.495097169e+00 -4.643351135e+00 0.30 4.293254561e+01 -5.566104389e+00 -4.452186549e+00 0.32 4.481265707e+01 -5.632393612e+00 -4.252608550e+00 0.34 4.651202669e+01 -5.693664894e+00 -4.045131199e+00 0.36 4.801870471e+01 -5.749677589e+00 -3.830259227e+00 0.38 4.931923582e+01 -5.800157924e+00 -3.608472962e+00 0.40 5.042491025e+01 -5.845051345e+00 -3.380251137e+00 0.42 5.134811446e+01 -5.884422367e+00 -3.146054382e+00 0.44 5.210134953e+01 -5.918293734e+00 -2.906342084e+00 0.46 5.269811495e+01 -5.946729621e+00 -2.661559996e+00 0.48 5.315469520e+01 -5.969795743e+00 -2.412150459e+00 0.50 5.348734054e+01 -5.987583602e+00 -2.158548255e+00 0.52 5.371142008e+01 -6.000152049e+00 -1.901185513e+00 0.54 5.384136215e+01 -6.008214874e+00 -1.640487125e+00 0.56 5.388981059e+01 -6.012847454e+00 -1.376877293e+00 0.58 5.386244462e+01 -6.014998031e+00 -1.110783402e+00 0.60 5.376259577e+01 -6.015593228e+00 -8.426249854e-01 0.62 5.359342754e+01 -6.015210844e+00 -5.728277176e-01 0.64 5.335797073e+01 -6.006477817e+00 -3.018141214e-01 0.66 5.305913500e+01 -5.986661494e+00 -3.001123005e-02 0.68 5.270085426e+01 -5.956883495e+00 2.421549834e-01 0.70 5.228961275e+01 -5.916948441e+00 5.142065930e-01 0.72 5.183168929e+01 -5.866183174e+00 7.855111593e-01 0.74 5.133284088e+01 -5.804141465e+00 1.055422871e+00 0.76 5.079833115e+01 -5.730598343e+00 1.323310477e+00 0.78 5.023283565e+01 -5.645574372e+00 1.588553777e+00 0.80 4.964041578e+01 -5.549326380e+00 1.850545460e+00 0.82 4.902278783e+01 -5.442321936e+00 2.108697104e+00 0.84 4.838081438e+01 -5.325258093e+00 2.362436924e+00 0.86 4.771537215e+01 -5.199033456e+00 2.611207714e+00 0.88 4.702735637e+01 -5.065236473e+00 2.854470111e+00 0.90 4.631764218e+01 -4.925931320e+00 3.091706113e+00 0.92 4.558715428e+01 -4.783007733e+00 3.322417602e+00 0.94 4.483685736e+01 -4.638077180e+00 3.546126440e+00 0.96 4.440095226e+01 -4.492543170e+00 3.762377594e+00 0.98 4.350273261e+01 -4.347581287e+00 3.970740322e+00 1.00 4.244930987e+01 -4.204166175e+00 4.170808205e+00 1.02 4.126007645e+01 -4.063076473e+00 4.362199566e+00 1.04 3.994435897e+01 -3.924921917e+00 4.544561851e+00 1.06 3.851264936e+01 -3.790150536e+00 4.717575711e+00 1.08 3.697639650e+01 -3.659087129e+00 4.880942576e+00 1.10 3.534805775e+01 -3.531888809e+00 5.034400556e+00 1.12 3.364089614e+01 -3.408195588e+00 5.177719791e+00 1.14 3.186851046e+01 -3.287651748e+00 5.310705150e+00 1.16 3.004492976e+01 -3.170291286e+00 5.433200353e+00 1.18 2.818467794e+01 -3.056364777e+00 5.545327940e+00 1.20 2.630248376e+01 -2.946371503e+00 5.647290961e+00 1.22 2.441318076e+01 -2.840975261e+00 5.739217213e+00 1.24 2.253147109e+01 -2.740905790e+00 5.821163086e+00 1.26 2.067173964e+01 -2.646885271e+00 5.893106868e+00 1.28 1.884781560e+01 -2.574583376e+00 5.954946801e+00 1.30 1.707279913e+01 -2.560551866e+00 6.006499223e+00 1.32 1.535889995e+01 -2.558035230e+00 6.047491129e+00 1.34 1.371716331e+01 -2.555257888e+00 6.077563315e+00 1.36 1.215744343e+01 -2.552248766e+00 6.096263710e+00 1.38 1.068819656e+01 -2.549031255e+00 6.103045542e+00 1.40 9.315792812e+00 -2.545616022e+00 6.097264563e+00 1.42 8.039834185e+00 -2.542034724e+00 6.059963109e+00 1.44 6.856997753e+00 -2.538291639e+00 5.936635781e+00 1.46 5.763634393e+00 -2.534416613e+00 5.760754285e+00 1.48 4.755953600e+00 -2.530427081e+00 5.576233539e+00 1.50 3.829887486e+00 -2.526342572e+00 5.384438792e+00 1.52 2.982975515e+00 -2.522182123e+00 5.185882605e+00 1.54 2.209070572e+00 -2.517920372e+00 4.981124217e+00 1.56 1.505288455e+00 -2.513458717e+00 4.676374588e+00 1.58 8.675222279e-01 -2.508660934e+00 4.467214068e+00 1.60 2.917171655e-01 -2.503418482e+00 4.254504604e+00 1.62 -2.260386617e-01 -2.497612027e+00 4.042155292e+00 1.64 -6.896250520e-01 -2.491153066e+00 3.830983086e+00 1.66 -1.102717204e+00 -2.483860694e+00 3.622749591e+00 1.68 -1.468872605e+00 -2.475655389e+00 3.418031233e+00 1.70 -1.791703161e+00 -2.466462456e+00 3.218627447e+00 1.72 -2.074293379e+00 -2.456083822e+00 3.024808218e+00 1.74 -2.319695417e+00 -2.444433377e+00 2.838291182e+00 1.76 -2.530965844e+00 -2.431403957e+00 2.659194545e+00 1.78 -2.710439673e+00 -2.416918132e+00 2.488810392e+00 1.80 -2.860792992e+00 -2.400754577e+00 2.327669962e+00 1.82 -2.991865215e+00 -2.382911001e+00 2.175927581e+00 1.84 -3.099805802e+00 -2.363169399e+00 2.034902913e+00 1.86 -3.190050389e+00 -2.341449105e+00 1.903667337e+00 1.88 -3.262713942e+00 -2.317502246e+00 1.783626987e+00 1.90 -3.318258495e+00 -2.291125994e+00 1.672795970e+00 1.92 -3.356111865e+00 -2.261742757e+00 1.571778212e+00 1.94 -3.376454103e+00 -2.229156155e+00 1.478879439e+00 1.96 -3.378914330e+00 -2.193193581e+00 1.394588645e+00 1.98 -3.364161932e+00 -2.153295342e+00 1.317333178e+00 2.00 -3.331779904e+00 -2.109247182e+00 1.247420264e+00 2.02 -3.282561692e+00 -2.049026622e+00 1.184022092e+00 2.04 -3.217324764e+00 -1.999872104e+00 1.124432644e+00 2.06 -3.137949475e+00 -1.949327764e+00 1.069102042e+00 2.08 -3.046288713e+00 -1.898454156e+00 1.018096589e+00 2.10 -2.943524289e+00 -1.846880511e+00 9.707445713e-01 2.12 -2.829132857e+00 -1.795790544e+00 9.271061702e-01 2.14 -2.666564876e+00 -1.745113555e+00 8.865736267e-01 2.16 -2.512856556e+00 -1.695631169e+00 8.492374391e-01 2.18 -2.368398515e+00 -1.647317720e+00 8.145913991e-01 2.20 -2.232926145e+00 -1.603075527e+00 7.827188102e-01 2.22 -2.106109903e+00 -1.556812684e+00 7.532021811e-01 2.24 -1.987564842e+00 -1.501904306e+00 7.261385595e-01 2.26 -1.876857925e+00 -1.450612517e+00 7.011828690e-01 2.28 -1.773520698e+00 -1.404066488e+00 6.783501982e-01 2.30 -1.677055699e+00 -1.361507081e+00 6.573615265e-01 2.32 -1.586996172e+00 -1.322553160e+00 6.380985961e-01 2.34 -1.502920665e+00 -1.286891413e+00 6.204890897e-01 2.36 -1.424399781e+00 -1.253748081e+00 6.042807916e-01 2.38 -1.351013998e+00 -1.223012899e+00 5.895291630e-01 2.40 -1.282346403e+00 -1.193906234e+00 5.759815268e-01 2.42 -1.217979631e+00 -1.166116815e+00 5.636344640e-01 2.44 -1.157493667e+00 -1.139094921e+00 5.523373846e-01 2.46 -1.100466051e+00 -1.112442895e+00 5.421251946e-01 2.48 -1.046593090e+00 -1.085661487e+00 5.328192877e-01 2.50 -9.958099520e-01 -1.058263551e+00 5.244719150e-01 2.52 -9.480832616e-01 -1.030119321e+00 5.168602901e-01 2.54 -9.033802341e-01 -1.001004348e+00 5.099028853e-01 2.56 -8.616671626e-01 -9.709258506e-01 5.034158141e-01 2.58 -8.229117890e-01 -9.396333120e-01 4.972982281e-01 2.60 -7.870289413e-01 -9.071504490e-01 4.914400645e-01 2.62 -7.538800116e-01 -8.731989866e-01 4.857783948e-01 2.64 -7.233265070e-01 -8.378416936e-01 4.802821961e-01 2.66 -6.952333767e-01 -8.007615364e-01 4.748628335e-01 2.68 -6.694681967e-01 -7.620642706e-01 4.695015342e-01 2.70 -6.459023287e-01 -7.213958291e-01 4.640725402e-01 2.72 -6.244105176e-01 -6.788688656e-01 4.585582921e-01 2.74 -6.048709066e-01 -6.341351178e-01 4.527993516e-01 2.76 -5.871649440e-01 -5.876136686e-01 4.468331361e-01 2.78 -5.711747545e-01 -5.396266425e-01 4.405711833e-01 2.80 -5.567563496e-01 -4.908715164e-01 4.340905500e-01 2.82 -5.437479369e-01 -4.418241201e-01 4.273168383e-01 2.84 -5.319877978e-01 -3.930564914e-01 4.202377219e-01 2.86 -5.213003377e-01 -3.450808461e-01 4.128479889e-01 2.88 -5.115093101e-01 -2.985692992e-01 4.050170153e-01 2.90 -5.024482222e-01 -2.539626011e-01 3.967690274e-01 2.92 -4.939486025e-01 -2.118251136e-01 3.880206817e-01 2.94 -4.858394468e-01 -1.726372292e-01 3.787184297e-01 2.96 -4.779472744e-01 -1.372265144e-01 3.687179577e-01 2.98 -4.700966995e-01 -1.056769256e-01 3.580896284e-01 3.00 -4.621102890e-01 -7.903270516e-02 3.466786481e-01 3.02 -4.538092734e-01 -5.638096849e-02 3.346441145e-01 3.04 -4.450130969e-01 -3.803087162e-02 3.219018277e-01 3.06 -4.355405103e-01 -2.311240029e-02 3.086012121e-01 3.08 -4.252090347e-01 -1.178456920e-02 2.947044925e-01 3.10 -4.138907679e-01 -3.317197928e-03 2.803460392e-01 3.12 -4.016438381e-01 2.239785010e-03 2.655248818e-01 3.14 -3.885658801e-01 5.528048479e-03 2.503651128e-01 3.16 -3.747460009e-01 6.584004866e-03 2.348976586e-01 3.18 -3.602667649e-01 5.963009140e-03 2.192344716e-01 3.20 -3.452112358e-01 3.785296160e-03 2.034343970e-01 3.22 -3.296633787e-01 5.255058313e-04 1.875935914e-01 3.24 -3.137080041e-01 -3.634259274e-03 1.717934600e-01 3.26 -2.974313259e-01 -8.444076771e-03 1.560823938e-01 3.28 -2.809209025e-01 -1.393912708e-02 1.405086118e-01 3.30 -2.642657649e-01 -1.998535197e-02 1.250892688e-01 3.32 -2.475567001e-01 -2.659480400e-02 1.098768444e-01 3.34 -2.308885420e-01 -3.367109516e-02 9.487432550e-02 3.36 -2.143594724e-01 -4.117580244e-02 8.009860300e-02 3.38 -1.980682017e-01 -4.906907039e-02 6.557483351e-02 3.40 -1.821136463e-01 -5.726363753e-02 5.128892019e-02 3.42 -1.665860147e-01 -6.574858084e-02 3.729263449e-02 3.44 -1.515380277e-01 -7.443150712e-02 2.356309538e-02 3.46 -1.370016898e-01 -8.327696386e-02 1.013646017e-02 3.48 -1.230089720e-01 -9.222241697e-02 -2.998137660e-03 3.50 -1.095921569e-01 -1.012031057e-01 -1.578591736e-02 3.52 -9.678404907e-02 -1.101073285e-01 -2.825717968e-02 3.54 -8.461765711e-02 -1.188053208e-01 -4.033826048e-02 3.56 -7.312637766e-02 -1.272184240e-01 -5.206792386e-02 3.58 -6.234393876e-02 -1.351890389e-01 -6.337401175e-02 3.60 -5.230433419e-02 -1.426622884e-01 -7.429073656e-02 3.62 -4.304180036e-02 -1.494556420e-01 -8.474686362e-02 3.64 -3.459080831e-02 -1.555409853e-01 -9.478067090e-02 3.66 -2.698596908e-02 -1.607070904e-01 -1.043175141e-01 3.68 -2.026201967e-02 -1.649532241e-01 -1.133994112e-01 3.70 -1.445539707e-02 -1.680468824e-01 -1.219566252e-01 3.72 -9.605967142e-03 -1.700056748e-01 -1.300375764e-01 3.74 -5.686410883e-03 -1.706189354e-01 -1.375790296e-01 3.76 -2.641536057e-03 -1.701827127e-01 -1.446627970e-01 3.78 -4.159006814e-04 -1.687914886e-01 -1.512641031e-01 3.80 1.046269217e-03 -1.667692466e-01 -1.574712917e-01 3.82 1.801867981e-03 -1.642516210e-01 -1.632634808e-01 3.84 1.909365890e-03 -1.615047185e-01 -1.687163228e-01 3.86 1.428035730e-03 -1.587216695e-01 -1.738305466e-01 3.88 4.177684337e-04 -1.561248468e-01 -1.786469402e-01 3.90 -1.061007868e-03 -1.539498663e-01 -1.831900084e-01 3.92 -2.947331905e-03 -1.523653326e-01 -1.875100334e-01 3.94 -5.179881922e-03 -1.516417852e-01 -1.916165746e-01 3.96 -7.696972685e-03 -1.519619529e-01 -1.955486000e-01 3.98 -1.043860932e-02 -1.535170149e-01 -1.993361358e-01 4.00 -1.336140929e-02 -1.564042420e-01 -2.029710168e-01 4.02 -1.643057340e-02 -1.603006932e-01 -2.064518268e-01 4.04 -1.961487676e-02 -1.651826825e-01 -2.097336019e-01 4.06 -2.288925732e-02 -1.707338436e-01 -2.128203051e-01 4.08 -2.622938045e-02 -1.768828185e-01 -2.156534551e-01 4.10 -2.961114618e-02 -1.833786981e-01 -2.182396590e-01 4.12 -3.301062970e-02 -1.900919121e-01 -2.205188497e-01 4.14 -3.640426793e-02 -1.968242724e-01 -2.225010204e-01 4.16 -3.976880421e-02 -2.033967781e-01 -2.241227379e-01 4.18 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