# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Fe # implementation = 2025--Ostovari-Moghaddam-A--Zr-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 2025-07-01 r Fe Zr Zr Zr Fe Fe 0.02 9.795484120e+02 2.818972950e+02 1.093458967e+03 0.04 9.323651426e+02 2.716522177e+02 1.028796903e+03 0.06 8.871980892e+02 2.617570217e+02 9.682423745e+02 0.08 8.439995177e+02 2.522002374e+02 9.114399482e+02 0.10 8.027132176e+02 2.429707603e+02 8.580843702e+02 0.12 7.632774961e+02 2.340578401e+02 8.079109090e+02 0.14 7.256273950e+02 2.254510696e+02 7.606877385e+02 0.16 6.896963250e+02 2.171403734e+02 7.162099147e+02 0.18 6.554172577e+02 2.091159984e+02 6.742946137e+02 0.20 6.227235874e+02 2.013685029e+02 6.347773643e+02 0.22 5.915497435e+02 1.938887475e+02 5.975090554e+02 0.24 5.618316187e+02 1.866678853e+02 5.623535575e+02 0.26 5.335068585e+02 1.796973527e+02 5.291858263e+02 0.28 5.065150491e+02 1.729688607e+02 4.978903803e+02 0.30 4.807978300e+02 1.664743863e+02 4.683600770e+02 0.32 4.562989520e+02 1.602061640e+02 4.404951204e+02 0.34 4.329642943e+02 1.541566777e+02 4.142022508e+02 0.36 4.107418547e+02 1.483186531e+02 3.893940785e+02 0.38 3.895817181e+02 1.426850499e+02 3.659885299e+02 0.40 3.694360122e+02 1.372490546e+02 3.439083827e+02 0.42 3.502588529e+02 1.320040730e+02 3.230808719e+02 0.44 3.320062840e+02 1.269437239e+02 3.034373512e+02 0.46 3.146362137e+02 1.220618318e+02 2.849129994e+02 0.48 2.981083485e+02 1.173524208e+02 2.674465625e+02 0.50 2.823841271e+02 1.128097082e+02 2.509801246e+02 0.52 2.674266545e+02 1.084280983e+02 2.354589024e+02 0.54 2.532006368e+02 1.042021766e+02 2.208310604e+02 0.56 2.396723181e+02 1.001267041e+02 2.070475398e+02 0.58 2.268094179e+02 9.619661167e+01 1.940619038e+02 0.60 2.145810717e+02 9.240699473e+01 1.818301925e+02 0.62 2.029577723e+02 8.875310805e+01 1.703107892e+02 0.64 1.919113142e+02 8.523036065e+01 1.594642946e+02 0.66 1.814147393e+02 8.183431097e+01 1.492534099e+02 0.68 1.714422847e+02 7.856066209e+01 1.396428253e+02 0.70 1.619693329e+02 7.540525718e+01 1.305991168e+02 0.72 1.529723634e+02 7.236407500e+01 1.220906471e+02 0.74 1.444289062e+02 6.943322566e+01 1.140874729e+02 0.76 1.363174979e+02 6.660894637e+01 1.065612569e+02 0.78 1.286176386e+02 6.388759746e+01 9.948518385e+01 0.80 1.213097506e+02 6.126565842e+01 9.283388205e+01 0.82 1.143751397e+02 5.873972413e+01 8.658334791e+01 0.84 1.077959569e+02 5.630650115e+01 8.071087474e+01 0.86 1.015551620e+02 5.396280419e+01 7.519498535e+01 0.88 9.563648955e+01 5.170555263e+01 7.001536772e+01 0.90 9.002441445e+01 4.953176720e+01 6.515281414e+01 0.92 8.470412070e+01 4.743856673e+01 6.058916347e+01 0.94 7.966147027e+01 4.542316498e+01 5.630724616e+01 0.96 7.488297374e+01 4.348286767e+01 5.229083215e+01 0.98 7.035576207e+01 4.161506945e+01 4.852458154e+01 1.00 6.606755942e+01 3.981725111e+01 4.499399751e+01 1.02 6.200665721e+01 3.808697679e+01 4.168538183e+01 1.04 5.816188928e+01 3.642189129e+01 3.858579266e+01 1.06 5.452260787e+01 3.481971752e+01 3.568300427e+01 1.08 5.107866090e+01 3.327825392e+01 3.296546916e+01 1.10 4.782036998e+01 3.179537209e+01 3.042228186e+01 1.12 4.473850937e+01 3.036901439e+01 2.804314464e+01 1.14 4.182428596e+01 2.899719168e+01 2.581833517e+01 1.16 3.906931989e+01 2.767798108e+01 2.373867553e+01 1.18 3.646562616e+01 2.640952387e+01 2.179550312e+01 1.20 3.400559697e+01 2.519002337e+01 1.998064289e+01 1.22 3.168198470e+01 2.401774295e+01 1.828638110e+01 1.24 2.948788580e+01 2.289100409e+01 1.670544037e+01 1.26 2.741672524e+01 2.180818448e+01 1.523095614e+01 1.28 2.546224165e+01 2.076771618e+01 1.385645420e+01 1.30 2.361847312e+01 1.976808389e+01 1.257582956e+01 1.32 2.187974361e+01 1.880782321e+01 1.138332632e+01 1.34 2.024064990e+01 1.788551895e+01 1.027351859e+01 1.36 1.869604920e+01 1.699980360e+01 9.241292491e+00 1.38 1.724104716e+01 1.614935568e+01 8.281829038e+00 1.40 1.587098655e+01 1.533289831e+01 7.390587926e+00 1.42 1.458143634e+01 1.454919771e+01 6.563292226e+00 1.44 1.336818124e+01 1.379706176e+01 5.795913811e+00 1.46 1.222721179e+01 1.307533868e+01 5.084659627e+00 1.48 1.115471482e+01 1.238291568e+01 4.425958660e+00 1.50 1.014706432e+01 1.171871765e+01 3.816449577e+00 1.52 9.200812774e+00 1.108170598e+01 3.252969076e+00 1.54 8.312682792e+00 1.047087724e+01 2.732540817e+00 1.56 7.479559196e+00 9.885262142e+00 2.252364951e+00 1.58 6.698481419e+00 9.323924297e+00 1.809808239e+00 1.60 5.966636230e+00 8.785959179e+00 1.402394665e+00 1.62 5.281350809e+00 8.270493042e+00 1.027796573e+00 1.64 4.640086128e+00 7.776681888e+00 6.838262917e-01 1.66 4.040430611e+00 7.303710471e+00 3.684281856e-01 1.68 3.480094104e+00 6.850791329e+00 7.967116456e-02 1.70 2.956902101e+00 6.417163843e+00 -1.842584120e-01 1.72 2.468790230e+00 6.002093331e+00 -4.250634538e-01 1.74 2.013799003e+00 5.604870167e+00 -6.443424666e-01 1.76 1.590068790e+00 5.224808922e+00 -8.435955558e-01 1.78 1.195835024e+00 4.861247540e+00 -1.024230094e+00 1.80 8.294236381e-01 4.513546535e+00 -1.187566061e+00 1.82 4.892466896e-01 4.181088211e+00 -1.334841117e+00 1.84 1.737982012e-01 3.863275904e+00 -1.467215372e+00 1.86 -1.183498073e-01 3.559533257e+00 -1.585775894e+00 1.88 -3.885511190e-01 3.269303500e+00 -1.691540978e+00 1.90 -6.380889267e-01 2.992048770e+00 -1.785464162e+00 1.92 -8.681792815e-01 2.727249435e+00 -1.868438020e+00 1.94 -1.079974387e+00 2.474403448e+00 -1.941297754e+00 1.96 -1.274565724e+00 2.233025716e+00 -2.004824560e+00 1.98 -1.452987049e+00 2.002647490e+00 -2.059748821e+00 2.00 -1.616217238e+00 1.782815767e+00 -2.106753111e+00 2.02 -1.765183001e+00 1.573092717e+00 -2.146475024e+00 2.04 -1.900761479e+00 1.373055124e+00 -2.179509840e+00 2.06 -2.023782700e+00 1.182293835e+00 -2.206413039e+00 2.08 -2.135031935e+00 1.000413243e+00 -2.227702662e+00 2.10 -2.235251938e+00 8.270307605e-01 -2.243861539e+00 2.12 -2.325145079e+00 6.617763329e-01 -2.255339377e+00 2.14 -2.405375371e+00 5.042919485e-01 -2.262554726e+00 2.16 -2.476570412e+00 3.542311694e-01 -2.265896828e+00 2.18 -2.539323225e+00 2.112586777e-01 -2.265727344e+00 2.20 -2.594194009e+00 7.504983236e-02 -2.262381982e+00 2.22 -2.641711817e+00 -5.470975929e-02 -2.256172022e+00 2.24 -2.682376141e+00 -1.783246542e-01 -2.247385734e+00 2.26 -2.716658424e+00 -2.960899754e-01 -2.236289719e+00 2.28 -2.745003508e+00 -4.082917976e-01 -2.223130152e+00 2.30 -2.767830995e+00 -5.152075181e-01 -2.208133946e+00 2.32 -2.785536558e+00 -6.171062140e-01 -2.191509839e+00 2.34 -2.798493178e+00 -7.142489816e-01 -2.173449408e+00 2.36 -2.807052325e+00 -8.068892595e-01 -2.154128015e+00 2.38 -2.811545079e+00 -8.952731351e-01 -2.133705685e+00 2.40 -2.812283197e+00 -9.796396283e-01 -2.112327935e+00 2.42 -2.809560130e+00 -1.060220957e+00 -2.090126539e+00 2.44 -2.803651983e+00 -1.137242777e+00 -2.067220254e+00 2.46 -2.794818432e+00 -1.210924397e+00 -2.043715496e+00 2.48 -2.783303597e+00 -1.281478966e+00 -2.019706990e+00 2.50 -2.769336868e+00 -1.349113624e+00 -1.995278380e+00 2.52 -2.753133687e+00 -1.414029624e+00 -1.970502830e+00 2.54 -2.734896303e+00 -1.476422409e+00 -1.945443598e+00 2.56 -2.714814470e+00 -1.536481645e+00 -1.920154617e+00 2.58 -2.693066126e+00 -1.594391204e+00 -1.894681067e+00 2.60 -2.669818032e+00 -1.650329098e+00 -1.869059969e+00 2.62 -2.645226372e+00 -1.704467337e+00 -1.843320796e+00 2.64 -2.619437332e+00 -1.756971736e+00 -1.817486102e+00 2.66 -2.592587644e+00 -1.808001634e+00 -1.791572206e+00 2.68 -2.564805101e+00 -1.857709540e+00 -1.765589897e+00 2.70 -2.536209050e+00 -1.906240685e+00 -1.739545194e+00 2.72 -2.506910850e+00 -1.953732487e+00 -1.713440151e+00 2.74 -2.477014317e+00 -2.000313909e+00 -1.687273700e+00 2.76 -2.446616134e+00 -2.046104726e+00 -1.661042530e+00 2.78 -2.415806251e+00 -2.091214683e+00 -1.634741998e+00 2.80 -2.384668250e+00 -2.135742550e+00 -1.608367038e+00 2.82 -2.353279701e+00 -2.179775094e+00 -1.581913072e+00 2.84 -2.321712494e+00 -2.223385959e+00 -1.555376873e+00 2.86 -2.290033148e+00 -2.266634487e+00 -1.528757376e+00 2.88 -2.258303114e+00 -2.309564503e+00 -1.502056394e+00 2.90 -2.226579045e+00 -2.352203089e+00 -1.475279210e+00 2.92 -2.194913065e+00 -2.394559406e+00 -1.448435033e+00 2.94 -2.163353011e+00 -2.436623608e+00 -1.421537276e+00 2.96 -2.131942667e+00 -2.478365906e+00 -1.394603656e+00 2.98 -2.100721979e+00 -2.519735875e+00 -1.367656104e+00 3.00 -2.069727263e+00 -2.560662058e+00 -1.340720481e+00 3.02 -2.038991387e+00 -2.601051970e+00 -1.313826135e+00 3.04 -2.008543956e+00 -2.640792576e+00 -1.287005290e+00 3.06 -1.978411473e+00 -2.679751312e+00 -1.260292329e+00 3.08 -1.948617494e+00 -2.717777719e+00 -1.233722991e+00 3.10 -1.919182769e+00 -2.754705723e+00 -1.207333529e+00 3.12 -1.890125374e+00 -2.790356561e+00 -1.181159871e+00 3.14 -1.861460835e+00 -2.824542338e+00 -1.155236824e+00 3.16 -1.833202235e+00 -2.857070120e+00 -1.129597366e+00 3.18 -1.805360322e+00 -2.887746459e+00 -1.104272030e+00 3.20 -1.777943601e+00 -2.916382193e+00 -1.079288431e+00 3.22 -1.750958421e+00 -2.942797314e+00 -1.054670926e+00 3.24 -1.724409058e+00 -2.966825702e+00 -1.030440414e+00 3.26 -1.698297786e+00 -2.988319500e+00 -1.006614275e+00 3.28 -1.672624953e+00 -3.007152928e+00 -9.832064244e-01 3.30 -1.647389039e+00 -3.023225352e+00 -9.602274778e-01 3.32 -1.622586732e+00 -3.036463488e+00 -9.376849901e-01 3.34 -1.598212984e+00 -3.046822667e+00 -9.155837551e-01 3.36 -1.574261082e+00 -3.054287135e+00 -8.939261377e-01 3.38 -1.550722717e+00 -3.058869452e+00 -8.727124191e-01 3.40 -1.527588062e+00 -3.060609078e+00 -8.519411362e-01 3.42 -1.504845856e+00 -3.059570269e+00 -8.316094004e-01 3.44 -1.482483500e+00 -3.055839454e+00 -8.117131863e-01 3.46 -1.460487168e+00 -3.049522240e+00 -7.922475831e-01 3.48 -1.438841934e+00 -3.040740218e+00 -7.732070070e-01 3.50 -1.417531917e+00 -3.029627692e+00 -7.545853759e-01 3.52 -1.396540448e+00 -3.016328482e+00 -7.363762472e-01 3.54 -1.375850256e+00 -3.000992865e+00 -7.185729260e-01 3.56 -1.355443684e+00 -2.983774762e+00 -7.011685460e-01 3.58 -1.335302916e+00 -2.964829193e+00 -6.841561310e-01 3.60 -1.315410234e+00 -2.944310045e+00 -6.675286391e-01 3.62 -1.295748289e+00 -2.922368168e+00 -6.512789963e-01 3.64 -1.276300377e+00 -2.899149791e+00 -6.354001208e-01 3.66 -1.257050729e+00 -2.874795249e+00 -6.198849416e-01 3.68 -1.237984791e+00 -2.849438006e+00 -6.047264132e-01 3.70 -1.219089490e+00 -2.823203944e+00 -5.899175273e-01 3.72 -1.200353477e+00 -2.796210899e+00 -5.754513226e-01 3.74 -1.181767334e+00 -2.768568397e+00 -5.613208929e-01 3.76 -1.163323732e+00 -2.740377582e+00 -5.475193947e-01 3.78 -1.145017535e+00 -2.711731290e+00 -5.340400532e-01 3.80 -1.126845836e+00 -2.682714247e+00 -5.208761681e-01 3.82 -1.108807931e+00 -2.653403365e+00 -5.080211185e-01 3.84 -1.090905217e+00 -2.623868110e+00 -4.954683668e-01 3.86 -1.073141028e+00 -2.594170928e+00 -4.832114632e-01 3.88 -1.055520411e+00 -2.564367701e+00 -4.712440482e-01 3.90 -1.038049849e+00 -2.534508220e+00 -4.595598559e-01 3.92 -1.020736947e+00 -2.504636676e+00 -4.481527161e-01 3.94 -1.003590104e+00 -2.474792130e+00 -4.370165560e-01 3.96 -9.866181682e-01 -2.445008990e+00 -4.261454026e-01 3.98 -9.698301105e-01 -2.415317451e+00 -4.155333831e-01 4.00 -9.532347170e-01 -2.385743926e+00 -4.051747262e-01 4.02 -9.368403194e-01 -2.356311443e+00 -3.950637629e-01 4.04 -9.206545709e-01 -2.327040015e+00 -3.851949269e-01 4.06 -9.046842716e-01 -2.297946981e+00 -3.755627546e-01 4.08 -8.889352486e-01 -2.269047322e+00 -3.661618852e-01 4.10 -8.734122880e-01 -2.240353938e+00 -3.569870606e-01 4.12 -8.581191153e-01 -2.211877904e+00 -3.480331250e-01 4.14 -8.430584198e-01 -2.183628704e+00 -3.392950240e-01 4.16 -8.282319134e-01 -2.155614422e+00 -3.307678047e-01 4.18 -8.136404171e-01 -2.127841934e+00 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