# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--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 2024-11-27 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 1.515207629e+05 nan 0.74 nan nan nan nan nan nan nan nan 1.361878086e+05 nan 0.76 nan nan nan nan nan nan nan nan 1.225466125e+05 nan 0.78 nan nan nan nan nan 9.426433966e+04 nan nan 1.103861059e+05 nan 0.80 nan nan nan nan nan 8.494064620e+04 nan nan 9.952745193e+04 nan 0.82 nan nan nan nan nan 7.658998016e+04 nan nan 8.980989418e+04 nan 0.84 nan nan nan nan nan 6.906616091e+04 nan nan 8.108593936e+04 nan 0.86 nan nan nan nan nan 6.225788045e+04 nan nan 7.324701724e+04 nan 0.88 nan nan nan 1.551664081e+05 1.551812371e+05 5.612370002e+04 nan nan 6.620652569e+04 9.898904560e+04 0.90 nan 8.874793644e+04 nan 1.420569214e+05 1.420712298e+05 5.063073180e+04 9.128845278e+04 nan 5.986880294e+04 9.008922366e+04 0.92 nan 8.074767840e+04 nan 1.301767292e+05 1.301907362e+05 4.568593485e+04 8.311218382e+04 nan 5.412744035e+04 8.203638063e+04 0.94 nan 7.350012296e+04 nan 1.193941140e+05 1.194000274e+05 4.121205695e+04 7.568894697e+04 nan 4.891258417e+04 7.476459562e+04 0.96 nan 6.691412048e+04 nan 1.095755064e+05 1.095659318e+05 3.716300883e+04 6.896634708e+04 nan 4.417316476e+04 6.818155284e+04 0.98 nan 6.092168873e+04 nan 1.006144127e+05 1.005977379e+05 3.347986544e+04 6.287990431e+04 9.270243415e+04 3.987545083e+04 6.217514990e+04 1.00 9.246817454e+04 5.547917300e+04 8.192584632e+04 9.243943855e+04 9.242443114e+04 3.011370100e+04 5.733651665e+04 8.505203281e+04 3.596695844e+04 5.666566695e+04 1.02 8.499674035e+04 5.050077129e+04 7.514385123e+04 8.497333158e+04 8.496414672e+04 2.703428870e+04 5.226089711e+04 7.804969963e+04 3.240032431e+04 5.161281654e+04 1.04 7.811751463e+04 4.593133393e+04 6.894365523e+04 7.812533198e+04 7.812629238e+04 2.422058342e+04 4.761267660e+04 7.162795945e+04 2.914700240e+04 4.701040842e+04 1.06 7.178759329e+04 4.176235073e+04 6.325428634e+04 7.183299183e+04 7.184415105e+04 2.165650508e+04 4.335442500e+04 6.574720035e+04 2.617263210e+04 4.281766783e+04 1.08 6.600765857e+04 3.796018474e+04 5.801530429e+04 6.605547792e+04 6.607181730e+04 1.931676053e+04 3.944653178e+04 6.036940066e+04 2.344923818e+04 3.898481481e+04 1.10 6.071931237e+04 3.446504269e+04 5.317577709e+04 6.074357609e+04 6.075974216e+04 1.716415003e+04 3.585995059e+04 5.543506686e+04 2.095733387e+04 3.546820918e+04 1.12 5.585470938e+04 3.124366012e+04 4.873419443e+04 5.585553545e+04 5.586796840e+04 1.518429799e+04 3.257817708e+04 5.089231104e+04 1.867459687e+04 3.222859625e+04 1.14 5.136873729e+04 2.828542825e+04 4.468613928e+04 5.135777765e+04 5.136718133e+04 1.337566569e+04 2.957549804e+04 4.670824144e+04 1.658521652e+04 2.923835268e+04 1.16 4.722645913e+04 2.557940189e+04 4.097438982e+04 4.721222490e+04 4.721899899e+04 1.171971590e+04 2.680816969e+04 4.285334056e+04 1.466706144e+04 2.648185630e+04 1.18 4.340126967e+04 2.309471984e+04 3.754880606e+04 4.338272259e+04 4.338328745e+04 1.019833059e+04 2.424549607e+04 3.929079438e+04 1.290003355e+04 2.394460802e+04 1.20 3.985921922e+04 2.079633017e+04 3.438189360e+04 3.984004167e+04 3.983091483e+04 8.800115142e+03 2.187283500e+04 3.599062185e+04 1.127712951e+04 2.160103557e+04 1.22 3.657902722e+04 1.866235896e+04 3.144426607e+04 3.656388561e+04 3.654513401e+04 7.508080566e+03 1.967849572e+04 3.293781940e+04 9.788694596e+03 1.943755671e+04 1.24 3.354073068e+04 1.668399925e+04 2.871010295e+04 3.353363262e+04 3.351248091e+04 6.307690848e+03 1.765002367e+04 3.011472126e+04 8.418311760e+03 1.744121115e+04 1.26 3.071796111e+04 1.486007171e+04 2.616383887e+04 3.072488952e+04 3.071080607e+04 5.191145326e+03 1.577655136e+04 2.749971048e+04 7.150438771e+03 1.559103531e+04 1.28 2.810224263e+04 1.318164562e+04 2.380299737e+04 2.811862450e+04 2.811370323e+04 4.157195554e+03 1.404321866e+04 2.507942439e+04 5.975574808e+03 1.388124612e+04 1.30 2.568895649e+04 1.163036848e+04 2.162281892e+04 2.570094901e+04 2.570185244e+04 3.204505821e+03 1.243771127e+04 2.284002593e+04 4.888324624e+03 1.231006504e+04 1.32 2.345321916e+04 1.018803356e+04 1.960044840e+04 2.345474034e+04 2.345947159e+04 2.424271831e+03 1.095270500e+04 2.075845426e+04 3.882556958e+03 1.085912995e+04 1.34 2.136942602e+04 8.842821713e+03 1.771616435e+04 2.136581551e+04 2.137414282e+04 1.835456339e+03 9.582108288e+03 1.881434829e+04 2.964687657e+03 9.510915589e+03 1.36 1.942361032e+04 7.589697716e+03 1.596622433e+04 1.942099355e+04 1.943207267e+04 1.395110656e+03 8.317822743e+03 1.699516493e+04 2.242872573e+03 8.259888465e+03 1.38 1.760401079e+04 6.424497660e+03 1.434570349e+04 1.760403899e+04 1.761649860e+04 1.067424417e+03 7.147200675e+03 1.529281669e+04 1.696346050e+03 7.101484732e+03 1.40 1.589671098e+04 5.342779538e+03 1.283807296e+04 1.590081591e+04 1.591417354e+04 8.206518085e+02 6.058427899e+03 1.370375408e+04 1.281959279e+03 6.025736310e+03 1.42 1.429199383e+04 4.344148635e+03 1.142646427e+04 1.430364044e+04 1.431783412e+04 6.323178169e+02 5.044194569e+03 1.222729770e+04 9.690285327e+02 5.022881284e+03 1.44 1.279245783e+04 3.426402721e+03 1.009983915e+04 1.281189890e+04 1.282539861e+04 4.878109609e+02 4.098110221e+03 1.086154226e+04 7.342152221e+02 4.086157678e+03 1.46 1.140803291e+04 2.634086780e+03 8.851738608e+03 1.142764859e+04 1.143704294e+04 3.766603951e+02 3.214251948e+03 9.598763150e+03 5.581698578e+02 3.210792776e+03 1.48 1.013392148e+04 2.026386233e+03 7.681879910e+03 1.014506886e+04 1.014822964e+04 2.910042493e+02 2.474768000e+03 8.424680221e+03 4.254235457e+02 2.477811465e+03 1.50 8.950207744e+03 1.559249980e+03 6.593984263e+03 8.951053066e+03 8.949264137e+03 2.250384971e+02 1.906865303e+03 7.326186610e+03 3.247363987e+02 1.910650312e+03 1.52 7.840970015e+03 1.199581630e+03 5.588469776e+03 7.834686991e+03 7.830045389e+03 1.744914516e+02 1.471808976e+03 6.296516212e+03 2.479612617e+02 1.471181807e+03 1.54 6.799370476e+03 9.223456432e+02 4.660562640e+03 6.789569222e+03 6.782577805e+03 1.359162893e+02 1.138128144e+03 5.332770149e+03 1.891895763e+02 1.131320233e+03 1.56 5.822476778e+03 7.084004030e+02 3.800276429e+03 5.810734367e+03 5.800750052e+03 1.063164584e+02 8.809018229e+02 4.431037560e+03 1.442348701e+02 8.705957694e+02 1.58 4.907785923e+03 5.431169951e+02 3.005934766e+03 4.893742055e+03 4.880260360e+03 8.336004791e+01 6.816683042e+02 3.585244331e+03 1.100117503e+02 6.722624905e+02 1.60 4.050590040e+03 4.153698265e+02 2.359077545e+03 4.034322643e+03 4.018135807e+03 6.542819301e+01 5.269631467e+02 2.817169739e+03 8.402469853e+01 5.208807651e+02 1.62 3.244812358e+03 3.167742792e+02 1.851211062e+03 3.228744692e+03 3.212678771e+03 5.138580026e+01 4.067000848e+02 2.207009792e+03 6.423549708e+01 4.038905744e+02 1.64 2.554087303e+03 2.409875824e+02 1.452612163e+03 2.543219632e+03 2.532351961e+03 4.038626376e+01 3.132308445e+02 1.729291083e+03 4.909491532e+01 3.126328675e+02 1.66 2.007794135e+03 1.830562399e+02 1.140264838e+03 2.002364227e+03 1.996934319e+03 3.177380622e+01 2.407562928e+02 1.354836269e+03 3.746632032e+01 2.412693582e+02 1.68 1.576120923e+03 1.389924181e+02 8.957306374e+02 1.575147154e+03 1.574173386e+03 2.501475534e+01 1.847224747e+02 1.060879843e+03 2.849523703e+01 1.856009583e+02 1.70 1.236803317e+03 1.055220987e+02 7.039623466e+02 1.238762795e+03 1.240722273e+03 1.967412540e+01 1.413950801e+02 8.306543784e+02 2.154972329e+01 1.425460498e+02 1.72 9.722622206e+02 8.002527193e+01 5.531316908e+02 9.754822421e+02 9.787022635e+02 1.542087992e+01 1.078502171e+02 6.511659116e+02 1.616711598e+01 1.096423585e+02 1.74 7.666099002e+02 6.050955292e+01 4.342544803e+02 7.698295022e+02 7.730491043e+02 1.201315991e+01 8.195404210e+01 5.112233847e+02 1.199282890e+01 8.458274339e+01 1.76 6.056679356e+02 4.549765472e+01 3.404807874e+02 6.083593337e+02 6.110507318e+02 9.271638197e+00 6.208396690e+01 4.014791205e+02 8.743772172e+00 6.530215842e+01 1.78 4.785682879e+02 3.391145181e+01 2.664785529e+02 4.807001922e+02 4.828320965e+02 7.057819888e+00 4.688422904e+01 3.149128994e+02 6.201088541e+00 5.027864119e+01 1.80 3.776936672e+02 2.495339511e+01 2.080596845e+02 3.793871607e+02 3.810806543e+02 5.264479812e+00 3.524532676e+01 2.464688139e+02 4.204443051e+00 3.850141743e+01 1.82 2.975455364e+02 1.802807204e+01 1.619354889e+02 2.989133271e+02 3.002811179e+02 3.810131964e+00 2.633299397e+01 1.923912441e+02 2.635337202e+00 2.926741881e+01 1.84 2.338607272e+02 1.268378932e+01 1.255225385e+02 2.349870112e+02 2.361132953e+02 2.631446945e+00 1.951787703e+01 1.497859240e+02 1.403095158e+00 2.203862250e+01 1.86 1.832886927e+02 8.573264868e+00 9.679739039e+01 1.842285144e+02 1.851683361e+02 1.678893457e+00 1.429319031e+01 1.163652025e+02 4.369473887e-01 1.639369493e+01 1.88 1.432195809e+02 5.427266048e+00 7.418418006e+01 1.439934966e+02 1.447674123e+02 9.136652054e-01 1.026147615e+01 9.023298781e+01 -3.188757928e-01 1.200173542e+01 1.90 1.116236387e+02 3.033860631e+00 5.645626727e+01 1.122154831e+02 1.128073275e+02 3.052692591e-01 7.133502304e+00 6.980056636e+01 -9.081263352e-01 8.599500463e+00 1.92 8.685744231e+01 1.223021603e+00 4.263474280e+01 8.723194665e+01 8.760645098e+01 -1.709479155e-01 4.703538495e+00 5.379702583e+01 -1.364796761e+00 5.971621296e+00 1.94 6.749465228e+01 -1.419017286e-01 3.190801664e+01 6.763580198e+01 6.777695167e+01 -5.370239144e-01 2.818261978e+00 4.123173318e+01 -1.717306235e+00 3.939041536e+00 1.96 5.230561349e+01 -1.165577971e+00 2.361440223e+01 5.224366980e+01 5.218172611e+01 -8.157885873e-01 1.357976326e+00 3.133382156e+01 -1.991160283e+00 2.357725508e+00 1.98 4.031744818e+01 -1.924291435e+00 1.724141969e+01 4.012410880e+01 3.993076942e+01 -1.034740345e+00 2.249426978e-01 2.351910574e+01 -2.208983925e+00 1.116630485e+00 2.00 3.080837336e+01 -2.474561311e+00 1.237985848e+01 3.056974935e+01 3.033112534e+01 -1.224645595e+00 -6.616878211e-01 1.734140372e+01 -2.389244407e+00 1.311885324e-01 2.02 2.324376578e+01 -2.865242268e+00 8.670757346e+00 2.302730835e+01 2.281085092e+01 -1.409353281e+00 -1.364943138e+00 1.245740100e+01 -2.544480953e+00 -6.618815486e-01 2.04 1.722568236e+01 -3.140454199e+00 5.813580235e+00 1.706283171e+01 1.689998106e+01 -1.593446012e+00 -1.926227554e+00 8.604550746e+00 -2.678902814e+00 -1.303872500e+00 2.06 1.244327373e+01 -3.338238848e+00 3.583684509e+00 1.233658707e+01 1.222990040e+01 -1.771321333e+00 -2.374481781e+00 5.578545726e+00 -2.793897853e+00 -1.824412344e+00 2.08 8.650705749e+00 -3.484019642e+00 1.827698664e+00 8.589879077e+00 8.529052404e+00 -1.937796430e+00 -2.732042263e+00 3.218892874e+00 -2.890813800e+00 -2.245904281e+00 2.10 5.654287875e+00 -3.591476844e+00 4.395498406e-01 5.626713153e+00 5.599138432e+00 -2.091675564e+00 -3.016562136e+00 1.397297998e+00 -2.972398539e+00 -2.585120539e+00 2.12 3.302141991e+00 -3.670224110e+00 -6.572353927e-01 3.296457308e+00 3.290772625e+00 -2.232860614e+00 -3.241423518e+00 7.833780684e-03 -3.042242075e+00 -2.854572990e+00 2.14 1.475304206e+00 -3.729591596e+00 -1.521454095e+00 1.481423939e+00 1.487543671e+00 -2.360822176e+00 -3.417091242e+00 -1.040227313e+00 -3.103658830e+00 -3.063912406e+00 2.16 7.801123925e-02 -3.776733504e+00 -2.199435072e+00 8.698465337e-02 9.595806750e-02 -2.474861239e+00 -3.552221306e+00 -1.825116728e+00 -3.158067197e+00 -3.221873669e+00 2.18 -9.734212470e-01 -3.814134128e+00 -2.727567038e+00 -9.686763021e-01 -9.639313572e-01 -2.574115014e+00 -3.653797194e+00 -2.413334575e+00 -3.204591144e+00 -3.338480430e+00 2.20 -1.758019521e+00 -3.842636622e+00 -3.133993127e+00 -1.761463180e+00 -1.764906839e+00 -2.657545374e+00 -3.727441893e+00 -2.859952594e+00 -3.241557018e+00 -3.425328791e+00 2.22 -2.350116986e+00 -3.864115861e+00 -3.440402207e+00 -2.361770875e+00 -2.373424764e+00 -2.723943777e+00 -3.777756791e+00 -3.204965721e+00 -3.267842424e+00 -3.493621596e+00 2.24 -2.808561116e+00 -3.880731422e+00 -3.663594378e+00 -2.825449945e+00 -2.842338774e+00 -2.772019888e+00 -3.808634903e+00 -3.472320042e+00 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