# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr # implementation = 2009--Stukowski-A--Fe-Cr--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 Cr Cr Cr Fe Fe Fe 0.02 1.259641351e+02 9.702280329e+04 1.984317995e+05 0.04 1.229104214e+02 6.623862734e+04 1.354348901e+05 0.06 1.199079386e+02 4.468737867e+04 9.133315929e+04 0.08 1.169545807e+02 3.039416188e+04 6.208497624e+04 0.10 1.140497389e+02 2.138547171e+04 4.365155365e+04 0.12 1.111929131e+02 1.572515022e+04 3.207053551e+04 0.14 1.083835501e+02 1.196140087e+04 2.437081386e+04 0.16 1.056212361e+02 9.331108359e+03 1.899066999e+04 0.18 1.029056337e+02 7.423704714e+03 1.508987493e+04 0.20 1.002363406e+02 6.000533883e+03 1.218001832e+04 0.22 9.761294112e+01 4.914350833e+03 9.959762923e+03 0.24 9.503490663e+01 4.069918603e+03 8.234206366e+03 0.26 9.250201847e+01 3.403246484e+03 6.872391581e+03 0.28 9.001379258e+01 2.869974580e+03 5.783536308e+03 0.30 8.756979514e+01 2.438544177e+03 4.903055925e+03 0.32 8.516969545e+01 2.086009467e+03 4.183992059e+03 0.34 8.281305640e+01 1.795375235e+03 3.591564355e+03 0.36 8.049951638e+01 1.553851849e+03 3.099599131e+03 0.38 7.822857144e+01 1.351680382e+03 2.688125203e+03 0.40 7.599993396e+01 1.181323467e+03 2.341717601e+03 0.42 7.381314414e+01 1.036896188e+03 2.048333275e+03 0.44 7.166783917e+01 9.137591568e+02 1.798478058e+03 0.46 6.956359606e+01 8.082226118e+02 1.584601258e+03 0.48 6.750003148e+01 7.173284877e+02 1.400649563e+03 0.50 6.547671638e+01 6.386877544e+02 1.241734242e+03 0.52 6.349327956e+01 5.703577991e+02 1.103880099e+03 0.54 6.154930038e+01 5.107489068e+02 9.838341957e+02 0.56 5.964440869e+01 4.585524412e+02 8.789187715e+02 0.58 5.777818956e+01 4.126850757e+02 7.869172080e+02 0.60 5.595023329e+01 3.722452796e+02 7.059849285e+02 0.62 5.416016202e+01 3.364790728e+02 6.345792868e+02 0.64 5.240755335e+01 3.047528511e+02 5.714040313e+02 0.66 5.069202766e+01 2.765318013e+02 5.153650439e+02 0.68 4.901316623e+01 2.513625233e+02 4.655348576e+02 0.70 4.737058719e+01 2.288590927e+02 4.211240586e+02 0.72 4.576388402e+01 2.086917087e+02 3.814581140e+02 0.74 4.419266276e+01 1.905774933e+02 3.459585070e+02 0.76 4.265651708e+01 1.742729384e+02 3.141273032e+02 0.78 4.115505010e+01 1.595677195e+02 2.855344694e+02 0.80 3.968786231e+01 1.462795764e+02 2.598074091e+02 0.82 3.825455397e+01 1.342500770e+02 2.366222893e+02 0.84 3.685472372e+01 1.233410901e+02 2.156968259e+02 0.86 3.548798024e+01 1.134318479e+02 1.967842578e+02 0.88 3.415391858e+01 1.043867676e+02 1.796337988e+02 0.90 3.280401272e+01 9.613306116e+01 1.640881835e+02 0.92 3.148067828e+01 8.859838162e+01 1.499817354e+02 0.94 3.019901686e+01 8.171411536e+01 1.371668637e+02 0.96 2.895700310e+01 7.541559883e+01 1.255129731e+02 0.98 2.775281991e+01 6.964548843e+01 1.149042620e+02 1.00 2.658483295e+01 6.435233575e+01 1.052368432e+02 1.02 2.545157875e+01 5.944048997e+01 9.631622473e+01 1.04 2.435176772e+01 5.484330472e+01 8.800712109e+01 1.06 2.328420025e+01 5.054435259e+01 8.027694982e+01 1.08 2.224783985e+01 4.652981675e+01 7.309832513e+01 1.10 2.124173390e+01 4.278573744e+01 6.644350331e+01 1.12 2.026501066e+01 3.929814801e+01 6.028466194e+01 1.14 1.931692154e+01 3.605321555e+01 5.459414317e+01 1.16 1.839674996e+01 3.303730175e+01 4.934466290e+01 1.18 1.750385760e+01 3.023706924e+01 4.450948792e+01 1.20 1.663765066e+01 2.763953552e+01 4.006258331e+01 1.22 1.579761278e+01 2.523194746e+01 3.597873250e+01 1.24 1.498322430e+01 2.300123556e+01 3.223363242e+01 1.26 1.419402899e+01 2.093485188e+01 2.880396622e+01 1.28 1.342959452e+01 1.902098649e+01 2.566745589e+01 1.30 1.268949262e+01 1.724855524e+01 2.280289714e+01 1.32 1.197333894e+01 1.560721073e+01 2.019017882e+01 1.34 1.128076309e+01 1.408730759e+01 1.781028885e+01 1.36 1.061138981e+01 1.267987667e+01 1.564530868e+01 1.38 9.964868139e+00 1.137661769e+01 1.367839813e+01 1.40 9.340839689e+00 1.016984937e+01 1.189377219e+01 1.42 8.738968091e+00 9.052496170e+00 1.027667127e+01 1.44 8.158907985e+00 8.018045261e+00 8.813326331e+00 1.46 7.600315971e+00 7.060510333e+00 7.490920023e+00 1.48 7.062848008e+00 6.174407246e+00 6.297544885e+00 1.50 6.546149666e+00 5.354704294e+00 5.222159579e+00 1.52 6.049893851e+00 4.596817123e+00 4.254543909e+00 1.54 5.573715182e+00 3.896530788e+00 3.385253325e+00 1.56 5.117249554e+00 3.249999811e+00 2.605573487e+00 1.58 4.680149293e+00 2.653712353e+00 1.907475366e+00 1.60 4.262036809e+00 2.104447272e+00 1.283571272e+00 1.62 3.862542842e+00 1.599251054e+00 7.270721356e-01 1.64 3.481284773e+00 1.135411766e+00 2.317462792e-01 1.66 3.117874737e+00 7.104307729e-01 -2.081201262e-01 1.68 2.771921003e+00 3.219987340e-01 -5.977607833e-01 1.70 2.443025889e+00 -3.202735283e-02 -9.419650757e-01 1.72 2.130781176e+00 -3.536500708e-01 -1.245111908e+00 1.74 1.834774721e+00 -6.447409191e-01 -1.511201551e+00 1.76 1.554589726e+00 -9.070683672e-01 -1.743885503e+00 1.78 1.289804569e+00 -1.142306242e+00 -1.946494377e+00 1.80 1.039987340e+00 -1.352053448e+00 -2.122063875e+00 1.82 8.047072044e-01 -1.537845149e+00 -2.273358889e+00 1.84 5.835260142e-01 -1.701161641e+00 -2.402895802e+00 1.86 3.760012285e-01 -1.843438989e+00 -2.512963065e+00 1.88 1.816870488e-01 -1.966077870e+00 -2.605640130e+00 1.90 1.372168607e-04 -2.070449327e+00 -2.682814815e+00 1.92 -1.690996979e-01 -2.157900768e+00 -2.746199200e+00 1.94 -3.264758855e-01 -2.229756940e+00 -2.797344133e+00 1.96 -4.724463416e-01 -2.287323258e+00 -2.837652440e+00 1.98 -6.074619650e-01 -2.331888406e+00 -2.868390919e+00 2.00 -7.319782382e-01 -2.364720193e+00 -2.890701602e+00 2.02 -8.464491651e-01 -2.388790713e+00 -2.909139252e+00 2.04 -9.513215089e-01 -2.406628691e+00 -2.927294169e+00 2.06 -1.047049982e+00 -2.418833622e+00 -2.944764262e+00 2.08 -1.134077186e+00 -2.426010396e+00 -2.961138379e+00 2.10 -1.212847959e+00 -2.428759625e+00 -2.975994970e+00 2.12 -1.283796287e+00 -2.427671249e+00 -2.988901176e+00 2.14 -1.347360316e+00 -2.423307755e+00 -2.999411940e+00 2.16 -1.403964717e+00 -2.416195116e+00 -3.007069182e+00 2.18 -1.454033303e+00 -2.406807697e+00 -3.011401024e+00 2.20 -1.497980228e+00 -2.395558875e+00 -3.011921073e+00 2.22 -1.536214437e+00 -2.382876001e+00 -3.008320074e+00 2.24 -1.569136741e+00 -2.369469423e+00 -3.001041920e+00 2.26 -1.597139193e+00 -2.356037756e+00 -2.990706501e+00 2.28 -1.620608062e+00 -2.343153026e+00 -2.977917020e+00 2.30 -1.639919315e+00 -2.331246990e+00 -2.963259590e+00 2.32 -1.655440236e+00 -2.320548884e+00 -2.947212388e+00 2.34 -1.667529414e+00 -2.310933328e+00 -2.929874059e+00 2.36 -1.676536289e+00 -2.302035369e+00 -2.911234425e+00 2.38 -1.682800332e+00 -2.293274050e+00 -2.891264288e+00 2.40 -1.686649896e+00 -2.283830289e+00 -2.869914650e+00 2.42 -1.688435165e+00 -2.272881862e+00 -2.847130888e+00 2.44 -1.688623169e+00 -2.260443181e+00 -2.822904793e+00 2.46 -1.687511138e+00 -2.246662241e+00 -2.797241582e+00 2.48 -1.685112459e+00 -2.231548072e+00 -2.770146532e+00 2.50 -1.681419728e+00 -2.215100046e+00 -2.741624980e+00 2.52 -1.676425033e+00 -2.197335224e+00 -2.711719661e+00 2.54 -1.670121312e+00 -2.178344247e+00 -2.680622674e+00 2.56 -1.662500977e+00 -2.158235741e+00 -2.648563507e+00 2.58 -1.653556748e+00 -2.137118269e+00 -2.615771708e+00 2.60 -1.643281626e+00 -2.115101175e+00 -2.582476892e+00 2.62 -1.631667951e+00 -2.092269376e+00 -2.548861012e+00 2.64 -1.618709312e+00 -2.068616182e+00 -2.514915257e+00 2.66 -1.604398321e+00 -2.044109962e+00 -2.480583172e+00 2.68 -1.588728305e+00 -2.018720613e+00 -2.445808373e+00 2.70 -1.571692093e+00 -1.992416860e+00 -2.410534543e+00 2.72 -1.553282986e+00 -1.965175289e+00 -2.374719612e+00 2.74 -1.533494400e+00 -1.936999933e+00 -2.338378249e+00 2.76 -1.512319805e+00 -1.907902161e+00 -2.301539368e+00 2.78 -1.489751897e+00 -1.877892201e+00 -2.264231957e+00 2.80 -1.465785418e+00 -1.846982616e+00 -2.226485084e+00 2.82 -1.440413104e+00 -1.815180331e+00 -2.188321024e+00 2.84 -1.413628535e+00 -1.782480098e+00 -2.149734643e+00 2.86 -1.385426316e+00 -1.748873752e+00 -2.110714022e+00 2.88 -1.355812419e+00 -1.714358308e+00 -2.071247333e+00 2.90 -1.324936568e+00 -1.679001952e+00 -2.031322840e+00 2.92 -1.293034729e+00 -1.642913826e+00 -1.990928905e+00 2.94 -1.260344245e+00 -1.606205052e+00 -1.950053992e+00 2.96 -1.227103393e+00 -1.568986177e+00 -1.908686670e+00 2.98 -1.193548368e+00 -1.531367737e+00 -1.866815620e+00 3.00 -1.159917918e+00 -1.493460763e+00 -1.824429640e+00 3.02 -1.126449295e+00 -1.455384629e+00 -1.781535130e+00 3.04 -1.093376646e+00 -1.417291400e+00 -1.738208525e+00 3.06 -1.060823940e+00 -1.379287895e+00 -1.694543868e+00 3.08 -1.028792470e+00 -1.341420628e+00 -1.650635352e+00 3.10 -9.972782971e-01 -1.303734220e+00 -1.606577321e+00 3.12 -9.662781611e-01 -1.266273668e+00 -1.562464285e+00 3.14 -9.357872933e-01 -1.229082771e+00 -1.518390929e+00 3.16 -9.058020200e-01 -1.192206582e+00 -1.474452128e+00 3.18 -8.763190835e-01 -1.155689937e+00 -1.430742961e+00 3.20 -8.473345368e-01 -1.119577962e+00 -1.387358723e+00 3.22 -8.188455439e-01 -1.083916139e+00 -1.344394769e+00 3.24 -7.908476800e-01 -1.048748625e+00 -1.301945966e+00 3.26 -7.633372391e-01 -1.014120362e+00 -1.260107145e+00 3.28 -7.363110465e-01 -9.800766018e-01 -1.218973288e+00 3.30 -7.097657491e-01 -9.466620547e-01 -1.178639529e+00 3.32 -6.836972393e-01 -9.139112177e-01 -1.139180016e+00 3.34 -6.581026476e-01 -8.818178892e-01 -1.100584514e+00 3.36 -6.329783842e-01 -8.503657274e-01 -1.062821836e+00 3.38 -6.083214090e-01 -8.195389152e-01 -1.025860967e+00 3.40 -5.841288555e-01 -7.893197668e-01 -9.896710840e-01 3.42 -5.603989245e-01 -7.596930111e-01 -9.542216308e-01 3.44 -5.371264650e-01 -7.306434116e-01 -9.194821764e-01 3.46 -5.143109547e-01 -7.021520757e-01 -8.854226223e-01 3.48 -4.919516589e-01 -6.742096400e-01 -8.520131078e-01 3.50 -4.700387252e-01 -6.467948856e-01 -8.192239568e-01 3.52 -4.485838608e-01 -6.198960032e-01 -7.870258480e-01 3.54 -4.275698108e-01 -5.934968159e-01 -7.553897832e-01 3.56 -4.070087846e-01 -5.675868540e-01 -7.242870920e-01 3.58 -3.868866735e-01 -5.421379750e-01 -6.936894697e-01 3.60 -3.672058799e-01 -5.171648455e-01 -6.635690188e-01 3.62 -3.480035887e-01 -4.926213337e-01 -6.338982180e-01 3.64 -3.291576184e-01 -4.685002056e-01 -6.046496499e-01 3.66 -3.109006454e-01 -4.448702138e-01 -5.757961232e-01 3.68 -2.930742039e-01 -4.216015821e-01 -5.473141898e-01 3.70 -2.755476183e-01 -3.986563823e-01 -5.191770010e-01 3.72 -2.583379377e-01 -3.760438316e-01 -4.913608735e-01 3.74 -2.415061928e-01 -3.538087935e-01 -4.639031184e-01 3.76 -2.251438330e-01 -3.319973159e-01 -4.367808024e-01 3.78 -2.093527489e-01 -3.107011318e-01 -4.100845528e-01 3.80 -1.942387644e-01 -2.896678129e-01 -3.830481600e-01 3.82 -1.799024150e-01 -2.693742669e-01 -3.572591213e-01 3.84 -1.664355350e-01 -2.508973532e-01 -3.346047389e-01 3.86 -1.539224198e-01 -2.344608424e-01 -3.141302022e-01 3.88 -1.424093229e-01 -2.175165532e-01 -2.908431519e-01 3.90 -1.319265916e-01 -1.986286247e-01 -2.625528265e-01 3.92 -1.224677230e-01 -1.775588095e-01 -2.291578978e-01 3.94 -1.139717699e-01 -1.554170522e-01 -1.934687899e-01 3.96 -1.065317168e-01 -1.343393083e-01 -1.593126746e-01 3.98 -1.001743449e-01 -1.155142908e-01 -1.287229772e-01 4.00 -9.486513834e-02 -9.942277785e-02 -1.025275273e-01 4.02 -9.053258022e-02 -8.612039832e-02 -8.083324654e-02 4.04 -8.708500533e-02 -7.542952035e-02 -6.335293543e-02 4.06 -8.442104168e-02 -6.706127370e-02 -4.961424802e-02 4.08 -8.243599992e-02 -6.068858284e-02 -3.908370862e-02 4.10 -8.102520892e-02 -5.598476775e-02 -3.123211450e-02 4.12 -8.008552116e-02 -5.264004644e-02 -2.556188105e-02 4.14 -7.951781001e-02 -5.036574374e-02 -2.161182226e-02 4.16 -7.922758921e-02 -4.889132353e-02 -1.895051882e-02 4.18 -7.912153521e-02 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