# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Mendelev-M-I-Han-S-Srolovitz-D-J-et-al--Fe-5 # implementation = 2003--Mendelev-M-I--Fe-5--LAMMPS--ipr1 # composition = Fe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 1.091118980e+03 nan 0.78 nan nan nan nan nan nan nan nan 9.730863754e+02 nan 0.80 nan nan nan nan nan nan nan nan 8.704845222e+02 nan 0.82 nan nan nan nan nan 7.313123788e+02 nan nan 7.809473902e+02 nan 0.84 nan nan nan nan nan 6.579475953e+02 nan nan 7.028685504e+02 nan 0.86 nan nan nan nan nan 5.917096161e+02 nan nan 6.345841278e+02 nan 0.88 nan nan nan nan nan 5.320570716e+02 nan nan 5.741757301e+02 nan 0.90 nan nan nan nan nan 4.781043066e+02 nan nan 5.203415850e+02 nan 0.92 nan nan nan 1.101974387e+03 1.103409585e+03 4.294075189e+02 nan nan 4.724076491e+02 6.888955509e+02 0.94 nan 5.802089199e+02 nan 9.946305012e+02 9.953968644e+02 3.856378139e+02 6.131488956e+02 nan 4.295974160e+02 6.270314618e+02 0.96 nan 5.255521530e+02 nan 8.990375641e+02 8.992027769e+02 3.463014685e+02 5.594013724e+02 nan 3.909957172e+02 5.717639991e+02 0.98 nan 4.770885117e+02 nan 8.137815971e+02 8.134805189e+02 3.109904406e+02 5.123798629e+02 nan 3.559576821e+02 5.221058365e+02 1.00 nan 4.344250289e+02 nan 7.381121181e+02 7.373615022e+02 2.793810337e+02 4.705978230e+02 nan 3.240899502e+02 4.776164238e+02 1.02 nan 3.969709663e+02 nan 6.710212767e+02 6.698409935e+02 2.511950338e+02 4.329477823e+02 nan 2.951258081e+02 4.376789051e+02 1.04 nan 3.640345503e+02 5.309385596e+02 6.116154023e+02 6.102964282e+02 2.265789371e+02 3.989363524e+02 5.585446370e+02 2.689260070e+02 4.016088916e+02 1.06 5.600228886e+02 3.352204467e+02 4.874282380e+02 5.589179284e+02 5.578457985e+02 2.053480431e+02 3.680626456e+02 5.105050258e+02 2.452504713e+02 3.687709057e+02 1.08 5.126591654e+02 3.102375084e+02 4.495552358e+02 5.119931053e+02 5.113942393e+02 1.869399426e+02 3.398556880e+02 4.676331436e+02 2.238168922e+02 3.387220217e+02 1.10 4.702891098e+02 2.885179637e+02 4.160429120e+02 4.701234418e+02 4.700285038e+02 1.707858448e+02 3.139170147e+02 4.296117813e+02 2.044075221e+02 3.111849705e+02 1.12 4.324227888e+02 2.694919247e+02 3.858459962e+02 4.326812138e+02 4.329836019e+02 1.564136158e+02 2.899578739e+02 3.961505343e+02 1.869068317e+02 2.859263386e+02 1.14 3.989612281e+02 2.524294671e+02 3.585136393e+02 3.994955604e+02 4.000376186e+02 1.436255857e+02 2.677973281e+02 3.671796888e+02 1.711141132e+02 2.628716244e+02 1.16 3.701437865e+02 2.368863303e+02 3.337177194e+02 3.707202979e+02 3.712772124e+02 1.322692411e+02 2.472955449e+02 3.420168118e+02 1.568429509e+02 2.420640641e+02 1.18 3.451292508e+02 2.224610983e+02 3.111719119e+02 3.455872843e+02 3.460114970e+02 1.221562522e+02 2.283416679e+02 3.197609503e+02 1.439132618e+02 2.232118212e+02 1.20 3.230591089e+02 2.088959208e+02 2.906608219e+02 3.233207890e+02 3.235468631e+02 1.130495303e+02 2.108667349e+02 2.996804582e+02 1.321939137e+02 2.060397341e+02 1.22 3.031066832e+02 1.960270218e+02 2.723266509e+02 3.031994519e+02 3.032649554e+02 1.052327153e+02 1.948992020e+02 2.812056097e+02 1.217574036e+02 1.902893385e+02 1.24 2.847045186e+02 1.837338803e+02 2.559284615e+02 2.846972481e+02 2.846786660e+02 9.859873480e+01 1.803057360e+02 2.640686402e+02 1.123953817e+02 1.757886924e+02 1.26 2.676265396e+02 1.719627767e+02 2.410762057e+02 2.675823708e+02 2.675417528e+02 9.287243392e+01 1.669361364e+02 2.481034644e+02 1.038621025e+02 1.624637756e+02 1.28 2.517009058e+02 1.606830546e+02 2.273829410e+02 2.516689438e+02 2.516484511e+02 8.777348778e+01 1.546439986e+02 2.331790980e+02 9.602104765e+01 1.502371396e+02 1.30 2.368047451e+02 1.498762579e+02 2.144903992e+02 2.368093308e+02 2.368260859e+02 8.303594944e+01 1.432962031e+02 2.191988130e+02 8.873409790e+01 1.390388683e+02 1.32 2.228464672e+02 1.395350173e+02 2.022194776e+02 2.228950780e+02 2.229535162e+02 7.854268567e+01 1.328172096e+02 2.061185571e+02 8.198906280e+01 1.288057552e+02 1.34 2.097468708e+02 1.296536747e+02 1.904902195e+02 2.098368163e+02 2.099337448e+02 7.425713361e+01 1.231674882e+02 1.938902121e+02 7.588192938e+01 1.194718524e+02 1.36 1.974398273e+02 1.201392774e+02 1.792378899e+02 1.975603063e+02 1.976837812e+02 7.014361946e+01 1.144421240e+02 1.824323213e+02 7.031300466e+01 1.108739311e+02 1.38 1.858661748e+02 1.108943892e+02 1.684184278e+02 1.860009133e+02 1.861338337e+02 6.617739871e+01 1.064442053e+02 1.716613766e+02 6.517923906e+01 1.028710562e+02 1.40 1.750872280e+02 1.019363731e+02 1.580082592e+02 1.752157552e+02 1.753394486e+02 6.234372020e+01 9.905224712e+01 1.615703524e+02 6.038120596e+01 9.565960054e+01 1.42 1.650951640e+02 9.327805308e+01 1.479925890e+02 1.651973747e+02 1.652955736e+02 5.862875564e+01 9.214706375e+01 1.521085648e+02 5.582237783e+01 8.929156023e+01 1.44 1.557639340e+02 8.493495302e+01 1.383669042e+02 1.558269664e+02 1.558891946e+02 5.502296163e+01 8.560750114e+01 1.431775505e+02 5.146391008e+01 8.359457163e+01 1.46 1.469702882e+02 7.692401026e+01 1.291333886e+02 1.469888502e+02 1.470101293e+02 5.152270904e+01 7.934593978e+01 1.346877798e+02 4.730147506e+01 7.839683484e+01 1.48 1.385898620e+02 6.926616573e+01 1.202323108e+02 1.385659665e+02 1.385465276e+02 4.812751274e+01 7.334631563e+01 1.265489647e+02 4.333002213e+01 7.352407311e+01 1.50 1.305119394e+02 6.198235544e+01 1.115791247e+02 1.304529210e+02 1.303977607e+02 4.483792963e+01 6.759802039e+01 1.185805577e+02 3.954708952e+01 6.881697585e+01 1.52 1.226451660e+02 5.509272763e+01 1.031977320e+02 1.225591359e+02 1.224751823e+02 4.165547137e+01 6.208936636e+01 1.107296463e+02 3.595486006e+01 6.422697082e+01 1.54 1.148837521e+02 4.861342275e+01 9.510998171e+01 1.147802149e+02 1.146767791e+02 3.858280097e+01 5.681550479e+01 1.030144536e+02 3.255583189e+01 5.975462558e+01 1.56 1.072390652e+02 4.255595692e+01 8.733426411e+01 1.071286830e+02 1.070168120e+02 3.562146270e+01 5.177488093e+01 9.545347639e+01 2.934931893e+01 5.539736423e+01 1.58 9.972803690e+01 3.692790791e+01 7.988565803e+01 9.962196183e+01 9.951343471e+01 3.277162302e+01 4.702006071e+01 8.806622910e+01 2.633241322e+01 5.115551242e+01 1.60 9.236971143e+01 3.174637110e+01 7.277231652e+01 9.227786490e+01 9.218296059e+01 3.003177615e+01 4.258507513e+01 8.087351823e+01 2.352377606e+01 4.703557358e+01 1.62 8.518355105e+01 2.712090885e+01 6.599738666e+01 8.511358113e+01 8.504013220e+01 2.740033457e+01 3.844401711e+01 7.389610819e+01 2.096434902e+01 4.304458896e+01 1.64 7.819019065e+01 2.303490784e+01 5.956217587e+01 7.814710787e+01 7.810040855e+01 2.487686845e+01 3.457003363e+01 6.715788375e+01 1.863100186e+01 3.918940605e+01 1.66 7.141262064e+01 1.943249622e+01 5.346567602e+01 7.139835650e+01 7.138094801e+01 2.246106313e+01 3.093431269e+01 6.068306822e+01 1.649800365e+01 3.547911480e+01 1.68 6.487461628e+01 1.625537539e+01 4.770599674e+01 6.488794208e+01 6.489940261e+01 2.015231083e+01 2.750781006e+01 5.449346134e+01 1.453953649e+01 3.192317427e+01 1.70 5.859713916e+01 1.344183955e+01 4.230388487e+01 5.863451806e+01 5.867173863e+01 1.794986504e+01 2.426690861e+01 4.860598624e+01 1.272790653e+01 2.852799009e+01 1.72 5.259939777e+01 1.092739118e+01 3.735002239e+01 5.265518424e+01 5.271249608e+01 1.585295941e+01 2.121053307e+01 4.303471047e+01 1.103409541e+01 2.529941561e+01 1.74 4.689913368e+01 8.662747647e+00 3.281833938e+01 4.696589444e+01 4.703553778e+01 1.386128969e+01 1.834114378e+01 3.779003915e+01 9.444522123e+00 2.224368448e+01 1.76 4.150940440e+01 6.671500404e+00 2.867280918e+01 4.157998160e+01 4.165425281e+01 1.197791313e+01 1.565964455e+01 3.287727168e+01 7.956669693e+00 1.936586521e+01 1.78 3.643729146e+01 5.009049633e+00 2.487797404e+01 3.650592874e+01 3.657833418e+01 1.020662091e+01 1.316536148e+01 2.829898417e+01 6.569023354e+00 1.666877824e+01 1.80 3.168690551e+01 3.630431708e+00 2.139646274e+01 3.174894753e+01 3.181420195e+01 8.550504354e+00 1.085678608e+01 2.405458057e+01 5.279876595e+00 1.415291667e+01 1.82 2.725944353e+01 2.489053562e+00 1.818923080e+01 2.731119223e+01 2.736524130e+01 7.012045839e+00 8.731825415e+00 2.013981028e+01 4.087900256e+00 1.181669120e+01 1.84 2.315323748e+01 1.539842252e+00 1.522434643e+01 2.319202949e+01 2.323209879e+01 5.593019280e+00 6.787408588e+00 1.654659509e+01 2.992009159e+00 9.657075576e+00 1.86 1.936395289e+01 7.385264791e-01 1.249672531e+01 1.938825281e+01 1.941283362e+01 4.293823445e+00 5.041753663e+00 1.326537086e+01 1.990659656e+00 7.670095734e+00 1.88 1.588435456e+01 4.108176167e-02 1.000281606e+01 1.589399919e+01 1.590296402e+01 3.112181439e+00 3.500086101e+00 1.028552572e+01 1.081422438e+00 5.851603946e+00 1.90 1.270392690e+01 -5.884159651e-01 7.736370895e+00 1.270021574e+01 1.269500328e+01 2.044884658e+00 2.147016163e+00 7.607832543e+00 2.614817664e-01 4.196291937e+00 1.92 9.810554064e+00 -1.158505193e+00 5.689799143e+00 9.796030344e+00 9.779457397e+00 1.088249474e+00 9.662659510e-01 5.327426877e+00 -4.720299002e-01 2.698387643e+00 1.94 7.194217624e+00 -1.672378901e+00 3.855601838e+00 7.172172041e+00 7.147826075e+00 2.379130827e-01 -5.901255242e-02 3.428004000e+00 -1.122602297e+00 1.352385390e+00 1.96 4.873141725e+00 -2.129819701e+00 2.242876427e+00 4.846874501e+00 4.818353798e+00 -5.025362003e-01 -9.367571609e-01 1.872177922e+00 -1.687459251e+00 1.664768494e-01 1.98 2.985914213e+00 -2.515421625e+00 9.388679864e-01 2.958174249e+00 2.928500987e+00 -1.090337898e+00 -1.634751748e+00 6.625400457e-01 -2.133592709e+00 -7.909127620e-01 2.00 1.503036104e+00 -2.833378667e+00 -8.146325515e-02 1.476040976e+00 1.447614412e+00 -1.538786896e+00 -2.174902997e+00 -2.543713423e-01 -2.469872493e+00 -1.535262707e+00 2.02 3.650093630e-01 -3.091607600e+00 -8.629386432e-01 3.404528695e-01 3.150406430e-01 -1.871223414e+00 -2.581565434e+00 -9.420477872e-01 -2.712616139e+00 -2.096742909e+00 2.04 -4.876573230e-01 -3.298322017e+00 -1.449775690e+00 -5.086099964e-01 -5.298505208e-01 -2.110684734e+00 -2.877172954e+00 -1.464394539e+00 -2.878606381e+00 -2.505737749e+00 2.06 -1.114552750e+00 -3.461932973e+00 -1.884310694e+00 -1.131131269e+00 -1.147494023e+00 -2.278183169e+00 -3.083712669e+00 -1.875317636e+00 -2.984355897e+00 -2.792759476e+00 2.08 -1.575464617e+00 -3.591572766e+00 -2.208304927e+00 -1.587211648e+00 -1.598359867e+00 -2.394162200e+00 -3.223833746e+00 -2.201751633e+00 -3.046236831e+00 -2.988379631e+00 2.10 -1.930357908e+00 -3.696350612e+00 -2.463343385e+00 -1.937108018e+00 -1.943026063e+00 -2.479072271e+00 -3.320581823e+00 -2.466763554e+00 -3.080897973e+00 -3.123221588e+00 2.12 -2.229678782e+00 -3.784086499e+00 -2.684302840e+00 -2.231647004e+00 -2.232647550e+00 -2.550142237e+00 -3.393060168e+00 -2.690374835e+00 -3.102672048e+00 -3.223118718e+00 2.14 -2.485451885e+00 -3.857644880e+00 -2.880100020e+00 -2.483235732e+00 -2.479993532e+00 -2.611683144e+00 -3.447444636e+00 -2.880516019e+00 -3.116128438e+00 -3.294875853e+00 2.16 -2.701537868e+00 -3.918289306e+00 -3.053310365e+00 -2.695983859e+00 -2.689431112e+00 -2.664887029e+00 -3.486764075e+00 -3.042542894e+00 -3.123212780e+00 -3.342029190e+00 2.18 -2.883809069e+00 -3.967016578e+00 -3.206665775e+00 -2.875792892e+00 -2.866897480e+00 -2.710977542e+00 -3.514074375e+00 -3.180497918e+00 -3.125851463e+00 -3.369080477e+00 2.20 -3.038399381e+00 -4.004692412e+00 -3.343419867e+00 -3.028810780e+00 -3.018545001e+00 -2.751155457e+00 -3.532304066e+00 -3.298339086e+00 -3.125904873e+00 -3.380441161e+00 2.22 -3.170869882e+00 -4.032157783e+00 -3.466526320e+00 -3.160575333e+00 -3.149871520e+00 -2.786324943e+00 -3.544024030e+00 -3.399899814e+00 -3.124982519e+00 -3.380148757e+00 2.24 -3.284374289e+00 -4.050030304e+00 -3.577055220e+00 -3.274160317e+00 -3.263838322e+00 -2.816445815e+00 -3.551003084e+00 -3.487982492e+00 -3.123434267e+00 -3.371020007e+00 2.26 -3.381497517e+00 -4.059131078e+00 -3.675658194e+00 -3.372056828e+00 -3.362776575e+00 -2.841247980e+00 -3.554791733e+00 -3.564745517e+00 -3.120935068e+00 -3.355571266e+00 2.28 -3.464877012e+00 -4.060660608e+00 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