# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--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 2024-03-01 r Cr Fe Fe Ti Cr Ti Ni Ti Co Cr Co Fe Co Co Cr Cr Ni Ni Ti Ti Co Ni Co Ti Fe Fe Cr Ni Fe Ni 0.02 3.149858184e+02 2.491775774e+02 2.601211263e+02 2.586379815e+02 3.164359459e+02 3.112760146e+02 3.113014901e+02 3.213379272e+02 3.193867276e+02 1.070456212e+01 3.155752290e+02 2.510378601e+02 3.084911514e+02 3.203640022e+02 3.140136817e+02 0.04 3.038578367e+02 2.403613552e+02 2.509937041e+02 2.495465762e+02 3.052995031e+02 3.002700186e+02 3.002937383e+02 3.100264077e+02 3.081312186e+02 1.039652937e+01 3.044681898e+02 2.421606666e+02 2.976133562e+02 3.090809984e+02 3.029022754e+02 0.06 2.929909644e+02 2.317573256e+02 2.420800842e+02 2.406689051e+02 2.944290210e+02 2.895286469e+02 2.895501407e+02 2.989842351e+02 2.971437234e+02 1.009299518e+01 2.936263566e+02 2.334959779e+02 2.869973606e+02 2.980666778e+02 2.920508542e+02 0.08 2.823818416e+02 2.233628634e+02 2.333775909e+02 2.320026903e+02 2.838211889e+02 2.790486368e+02 2.790674958e+02 2.882081500e+02 2.864209673e+02 9.793930991e+00 2.830464315e+02 2.250412086e+02 2.766399643e+02 2.873177705e+02 2.814561844e+02 0.10 2.720271389e+02 2.151753452e+02 2.248836618e+02 2.235456312e+02 2.734727069e+02 2.688267279e+02 2.688426001e+02 2.776949003e+02 2.759596772e+02 9.499309193e+00 2.727251232e+02 2.167937732e+02 2.665379675e+02 2.768310112e+02 2.711150505e+02 0.12 2.619234723e+02 2.071921498e+02 2.165959224e+02 2.152954062e+02 2.633802014e+02 2.588596621e+02 2.588722480e+02 2.674410724e+02 2.657565823e+02 9.209103028e+00 2.626591469e+02 2.087510857e+02 2.566881702e+02 2.666030553e+02 2.610242549e+02 0.14 2.520676058e+02 1.994106580e+02 2.085122383e+02 2.072496727e+02 2.535404294e+02 2.491441834e+02 2.491532323e+02 2.574434998e+02 2.558084135e+02 8.923286716e+00 2.528452243e+02 2.009105605e+02 2.470873722e+02 2.566306827e+02 2.511806164e+02 0.16 2.424562653e+02 1.918282527e+02 2.006303490e+02 1.994060684e+02 2.439500925e+02 2.396770379e+02 2.396823439e+02 2.476988923e+02 2.461120027e+02 8.641835294e+00 2.432800978e+02 1.932696113e+02 2.377323737e+02 2.469106457e+02 2.415816921e+02 0.18 2.330861339e+02 1.844423186e+02 1.929478626e+02 1.917622120e+02 2.346058330e+02 2.304549739e+02 2.304563719e+02 2.382038286e+02 2.366645858e+02 8.364724690e+00 2.339605755e+02 1.858256523e+02 2.286199746e+02 2.374397672e+02 2.322279833e+02 0.20 2.239541219e+02 1.772502423e+02 1.854626905e+02 1.843157034e+02 2.255045051e+02 2.214747417e+02 2.214721043e+02 2.289552985e+02 2.274634593e+02 8.091931642e+00 2.248834802e+02 1.785760972e+02 2.197469748e+02 2.282150966e+02 2.231204366e+02 0.22 2.150569011e+02 1.702494122e+02 1.781722913e+02 1.770641254e+02 2.166427011e+02 2.127330933e+02 2.127263273e+02 2.199497572e+02 2.185058662e+02 7.823433751e+00 2.160456316e+02 1.715183600e+02 2.111101746e+02 2.192333984e+02 2.142596068e+02 0.24 2.063928084e+02 1.634372187e+02 1.710743744e+02 1.700050437e+02 2.080172207e+02 2.042267827e+02 2.042158257e+02 2.111841389e+02 2.097889973e+02 7.559209397e+00 2.074438469e+02 1.646498545e+02 2.027063737e+02 2.104916932e+02 2.056456724e+02 0.26 1.979631885e+02 1.568110535e+02 1.641667052e+02 1.631360077e+02 1.996249779e+02 1.959525659e+02 1.959373830e+02 2.026557466e+02 2.013099940e+02 7.299237781e+00 1.990749403e+02 1.579679947e+02 1.945323722e+02 2.019872358e+02 1.972784512e+02 0.28 1.897691281e+02 1.503683106e+02 1.574466794e+02 1.564545517e+02 1.914626736e+02 1.879072006e+02 1.878877814e+02 1.943614437e+02 1.930659504e+02 7.043498844e+00 1.909357240e+02 1.514701943e+02 1.865849702e+02 1.937170448e+02 1.891574156e+02 0.30 1.818114650e+02 1.441063852e+02 1.509119965e+02 1.499581946e+02 1.835272063e+02 1.800874459e+02 1.800638019e+02 1.862984556e+02 1.850539146e+02 6.791973311e+00 1.830230074e+02 1.451538673e+02 1.788609677e+02 1.856782942e+02 1.812817071e+02 0.32 1.740905321e+02 1.380226742e+02 1.445602186e+02 1.436444420e+02 1.758153973e+02 1.724900629e+02 1.724622247e+02 1.784638203e+02 1.772708924e+02 6.544642637e+00 1.753335980e+02 1.390164278e+02 1.713571645e+02 1.778680402e+02 1.736501512e+02 0.34 1.666062877e+02 1.321145762e+02 1.383889510e+02 1.375107853e+02 1.683241022e+02 1.651118143e+02 1.650798285e+02 1.708546142e+02 1.697138475e+02 6.301489030e+00 1.678643007e+02 1.330552900e+02 1.640703607e+02 1.702833349e+02 1.662612720e+02 0.36 1.593581588e+02 1.263794912e+02 1.323955612e+02 1.315547036e+02 1.610500350e+02 1.579494643e+02 1.579133913e+02 1.634676014e+02 1.623797048e+02 6.062495382e+00 1.606119187e+02 1.272678679e+02 1.569973564e+02 1.629210523e+02 1.591133059e+02 0.38 1.523454051e+02 1.208148208e+02 1.265777341e+02 1.257736639e+02 1.539901156e+02 1.509997786e+02 1.509596904e+02 1.562999290e+02 1.552653520e+02 5.827645337e+00 1.535732532e+02 1.216515761e+02 1.501349515e+02 1.557782370e+02 1.522042159e+02 0.40 1.455667481e+02 1.154179681e+02 1.209328502e+02 1.201651214e+02 1.471410796e+02 1.442595244e+02 1.442155019e+02 1.493483504e+02 1.483676411e+02 5.596923166e+00 1.467451035e+02 1.162038290e+02 1.434799460e+02 1.488517169e+02 1.455317050e+02 0.42 1.390207114e+02 1.101863374e+02 1.154585025e+02 1.147265207e+02 1.404998022e+02 1.377254702e+02 1.376776013e+02 1.426098717e+02 1.416833909e+02 5.370313872e+00 1.401242672e+02 1.109220413e+02 1.370291399e+02 1.421384274e+02 1.390932297e+02 0.44 1.327053606e+02 1.051173346e+02 1.101520544e+02 1.094552959e+02 1.340630207e+02 1.313943860e+02 1.313427635e+02 1.360812003e+02 1.352093885e+02 5.147803105e+00 1.337075401e+02 1.058036280e+02 1.307793332e+02 1.356351365e+02 1.328860132e+02 0.46 1.266185552e+02 1.002083668e+02 1.050110149e+02 1.043488717e+02 1.278275690e+02 1.252630432e+02 1.252077627e+02 1.297592143e+02 1.289423914e+02 4.929377140e+00 1.274917168e+02 1.008460042e+02 1.247273260e+02 1.293386812e+02 1.269070582e+02 0.48 1.207578211e+02 9.545684268e+01 1.000328106e+02 9.940466356e+01 1.217902351e+02 1.193282145e+02 1.192693727e+02 1.236406784e+02 1.228791289e+02 4.715022942e+00 1.214735902e+02 9.604658518e+01 1.188699182e+02 1.232458254e+02 1.211531595e+02 0.50 1.151204445e+02 9.086017197e+01 9.521490925e+01 9.462008189e+01 1.159478371e+02 1.135866736e+02 1.135243665e+02 1.177223983e+02 1.170162592e+02 4.504728079e+00 1.156499613e+02 9.140278645e+01 1.132039098e+02 1.173533256e+02 1.156204887e+02 0.52 1.097034081e+02 8.641576554e+01 9.055469402e+01 8.999255982e+01 1.102971456e+02 1.080351957e+02 1.079695170e+02 1.120010652e+02 1.113500173e+02 4.298480722e+00 1.100177143e+02 8.691202403e+01 1.077261008e+02 1.116577477e+02 1.103012551e+02 0.54 1.045034491e+02 8.212103590e+01 8.604953096e+01 8.551953495e+01 1.048349243e+02 1.026705570e+02 1.026015965e+02 1.064733399e+02 1.058764612e+02 4.096269721e+00 1.045737646e+02 8.257171396e+01 1.024332913e+02 1.061555830e+02 1.051858977e+02 0.56 9.951704168e+01 7.797339635e+01 8.169690854e+01 8.119843197e+01 9.955801991e+01 9.748953491e+01 9.741737701e+01 1.011360195e+02 1.005917072e+02 3.898084436e+00 9.931500989e+01 7.837927266e+01 9.732228115e+01 1.008434005e+02 1.000108537e+02 0.58 9.473727018e+01 7.397026156e+01 7.749422098e+01 7.702666317e+01 9.446327732e+01 9.248890793e+01 9.241363056e+01 9.598554815e+01 9.549192917e+01 3.703914890e+00 9.423833043e+01 7.433211698e+01 9.238987044e+01 9.571753864e+01 9.492457731e+01 0.60 9.015415292e+01 7.010904728e+01 7.343888227e+01 7.300162952e+01 8.954760661e+01 8.766545561e+01 8.758712867e+01 9.101817781e+01 9.057335594e+01 3.513751664e+00 8.934059025e+01 7.042766394e+01 8.763285915e+01 9.077419056e+01 9.001687081e+01 0.62 8.557024274e+01 6.638717037e+01 6.952832607e+01 6.912072137e+01 8.480792123e+01 8.301595856e+01 8.293464289e+01 8.623023081e+01 8.583226836e+01 3.327585903e+00 8.461863809e+01 6.666333103e+01 8.304804728e+01 8.600961077e+01 8.528454274e+01 0.64 8.099349163e+01 6.280204880e+01 6.575994331e+01 6.538131929e+01 8.024109628e+01 7.853719836e+01 7.845294464e+01 8.161803226e+01 8.126499651e+01 3.145409347e+00 8.006930835e+01 6.303653607e+01 7.863223483e+01 8.142008354e+01 8.072440157e+01 0.66 7.658611262e+01 5.935110157e+01 6.213112794e+01 6.178079490e+01 7.584399785e+01 7.422595757e+01 7.413880531e+01 7.717796398e+01 7.686791719e+01 2.967214272e+00 7.568942210e+01 5.954469727e+01 7.438222180e+01 7.700194846e+01 7.633325507e+01 0.68 7.234490683e+01 5.603174873e+01 5.863926809e+01 5.831651161e+01 7.161347806e+01 7.007901971e+01 6.998899634e+01 7.290645025e+01 7.263745115e+01 2.792993532e+00 7.147578796e+01 5.618523326e+01 7.029480820e+01 7.275159177e+01 7.210791042e+01 0.70 6.826667448e+01 5.284141131e+01 5.528173129e+01 5.498582537e+01 6.754636645e+01 6.609316916e+01 6.600028923e+01 6.879993629e+01 6.857006065e+01 2.622740492e+00 6.742520305e+01 5.295556308e+01 6.636679401e+01 6.866543416e+01 6.804517418e+01 0.72 6.434821355e+01 4.977751137e+01 5.205587182e+01 5.178608546e+01 6.363947508e+01 6.226519122e+01 6.216945557e+01 6.485489438e+01 6.466224691e+01 2.456449106e+00 6.353445381e+01 4.985310618e+01 6.259497925e+01 6.473993242e+01 6.414185237e+01 0.74 6.058632827e+01 4.683747191e+01 4.895904533e+01 4.871463516e+01 5.988960839e+01 5.859187203e+01 5.849326719e+01 6.106783927e+01 6.091054777e+01 2.294113833e+00 5.980031694e+01 4.687528255e+01 5.897616390e+01 6.097158575e+01 6.039475047e+01 0.76 5.697781654e+01 4.401871692e+01 4.598858945e+01 4.576881246e+01 5.629355146e+01 5.506999858e+01 5.496849607e+01 5.743530103e+01 5.731153529e+01 2.135729671e+00 5.621956017e+01 4.401951253e+01 5.550714797e+01 5.735692087e+01 5.680067351e+01 0.78 5.351948220e+01 4.131867123e+01 4.314184447e+01 4.294595072e+01 5.284808361e+01 5.169635863e+01 5.159191450e+01 5.395384816e+01 5.386181349e+01 1.981292138e+00 5.278894312e+01 4.128321704e+01 5.218473147e+01 5.389250224e+01 5.335642604e+01 0.80 5.020811749e+01 3.873476069e+01 4.041612594e+01 4.024337941e+01 4.954996174e+01 4.846774074e+01 4.836029505e+01 5.062005065e+01 5.055801613e+01 1.830797309e+00 4.950521804e+01 3.866381745e+01 4.900571438e+01 5.057491234e+01 5.005881220e+01 0.82 4.704053075e+01 3.626441196e+01 3.780876989e+01 3.765842460e+01 4.639594911e+01 4.538093424e+01 4.527041066e+01 4.743053386e+01 4.739680456e+01 1.684241718e+00 4.636513065e+01 3.615873565e+01 4.596689672e+01 4.740077739e+01 4.690463575e+01 0.84 4.401352315e+01 3.390505261e+01 3.531709640e+01 3.518840972e+01 4.338279304e+01 4.243272919e+01 4.231903463e+01 4.438193047e+01 4.437486562e+01 1.541622481e+00 4.336542079e+01 3.376539408e+01 4.306507848e+01 4.436674211e+01 4.389070006e+01 0.86 4.112388994e+01 3.165411107e+01 3.293841236e+01 3.283065609e+01 4.050722719e+01 3.961991637e+01 3.950294073e+01 4.147088147e+01 4.148890967e+01 1.402937175e+00 4.050282324e+01 3.148121570e+01 4.029705966e+01 4.146946906e+01 4.101380817e+01 0.88 3.836843094e+01 2.950901661e+01 3.067002894e+01 3.058248354e+01 3.776598284e+01 3.693928728e+01 3.681890320e+01 3.869405558e+01 3.873566857e+01 1.268183945e+00 3.777406832e+01 2.930362404e+01 3.765964025e+01 3.870564726e+01 3.827076283e+01 0.90 3.574394846e+01 2.746719934e+01 2.850925904e+01 2.844121089e+01 3.515578784e+01 3.438763407e+01 3.426369677e+01 3.604814386e+01 3.611189383e+01 1.137361372e+00 3.517588265e+01 2.723004322e+01 3.514962027e+01 3.607198838e+01 3.565836646e+01 0.92 3.324724353e+01 2.552609018e+01 2.645341194e+01 2.640415658e+01 3.267336361e+01 3.196174961e+01 3.183409670e+01 3.352985070e+01 3.361435475e+01 1.010468621e+00 3.270498972e+01 2.525789788e+01 3.276379971e+01 3.356522121e+01 3.317342125e+01 0.94 3.087511340e+01 2.368312087e+01 2.449978998e+01 2.446863914e+01 3.031542357e+01 2.965842738e+01 2.952687887e+01 3.113588761e+01 3.123983675e+01 8.875053043e-01 3.035811059e+01 2.338461334e+01 3.049897857e+01 3.118208756e+01 3.081272910e+01 0.96 2.862435967e+01 2.193572397e+01 2.264570218e+01 2.263197772e+01 2.807868196e+01 2.747446155e+01 2.733881975e+01 2.886298805e+01 2.898513953e+01 7.684715983e-01 2.813196444e+01 2.160761548e+01 2.835195685e+01 2.891934866e+01 2.857309170e+01 0.98 2.649178510e+01 2.028133277e+01 2.088845975e+01 2.089149254e+01 2.595985153e+01 2.540664687e+01 2.526669647e+01 2.670790007e+01 2.684707559e+01 6.533681348e-01 2.602326920e+01 1.992433082e+01 2.631953455e+01 2.677378060e+01 2.645131054e+01 1.00 2.447418024e+01 1.871738140e+01 1.922535541e+01 1.924450538e+01 2.395563089e+01 2.345177875e+01 2.330728685e+01 2.466735829e+01 2.482246859e+01 5.421960933e-01 2.402874203e+01 1.833218653e+01 2.439851167e+01 2.474215940e+01 2.444418686e+01 1.02 2.256835057e+01 1.724130137e+01 1.765371222e+01 1.768834005e+01 2.206273883e+01 2.160665175e+01 2.145737144e+01 2.273814897e+01 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