# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--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 2024-01-04 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 6.487391679e+03 nan 0.70 nan nan nan nan nan nan nan nan 5.829650804e+03 nan 0.72 nan nan nan nan nan nan nan nan 5.247625795e+03 nan 0.74 nan nan nan nan nan 4.051026849e+03 nan nan 4.730926312e+03 nan 0.76 nan nan nan nan nan 3.652293787e+03 nan nan 4.271036327e+03 nan 0.78 nan nan nan nan nan 3.297168201e+03 nan nan 3.860885385e+03 nan 0.80 nan nan nan nan nan 2.980096442e+03 nan nan 3.494447352e+03 nan 0.82 nan nan nan nan nan 2.695996795e+03 nan nan 3.166524339e+03 nan 0.84 nan nan nan 6.378422102e+03 6.378237122e+03 2.440626397e+03 nan nan 2.872381736e+03 4.177958163e+03 0.86 nan 3.775178996e+03 nan 5.845799837e+03 5.845500530e+03 2.210449997e+03 3.865579951e+03 nan 2.607944352e+03 3.810728591e+03 0.88 nan 3.449049659e+03 nan 5.365070329e+03 5.364745540e+03 2.002623106e+03 3.530214034e+03 nan 2.369574727e+03 3.479295199e+03 0.90 nan 3.153365098e+03 nan 4.930037817e+03 4.929740926e+03 1.814826927e+03 3.226718133e+03 nan 2.154068791e+03 3.180030084e+03 0.92 nan 2.884338109e+03 nan 4.535309047e+03 4.535103008e+03 1.644801579e+03 2.951717041e+03 nan 1.958731644e+03 2.909538298e+03 0.94 nan 2.639202926e+03 nan 4.176252460e+03 4.176235143e+03 1.490525576e+03 2.702224389e+03 nan 1.781307449e+03 2.664382422e+03 0.96 3.848948784e+03 2.415731868e+03 3.446932681e+03 3.849095605e+03 3.849321196e+03 1.350165019e+03 2.475409300e+03 3.564514510e+03 1.619791094e+03 2.441662618e+03 0.98 3.550075605e+03 2.211867861e+03 3.174308889e+03 3.550526992e+03 3.550981438e+03 1.222136656e+03 2.268844672e+03 3.284890690e+03 1.472453392e+03 2.238901937e+03 1.00 3.276953896e+03 2.025710642e+03 2.924624123e+03 3.277619327e+03 3.278209943e+03 1.105216312e+03 2.080511902e+03 3.028893885e+03 1.337795235e+03 2.053867316e+03 1.02 3.026612830e+03 1.855398058e+03 2.695467989e+03 3.027313055e+03 3.027900930e+03 9.982295337e+02 1.908404470e+03 2.793990720e+03 1.214411037e+03 1.884440283e+03 1.04 2.796411766e+03 1.699227673e+03 2.484704037e+03 2.796981546e+03 2.797456429e+03 9.001324649e+02 1.750715289e+03 2.578016187e+03 1.101082948e+03 1.728745422e+03 1.06 2.584411371e+03 1.555760670e+03 2.290813688e+03 2.584761960e+03 2.585070103e+03 8.101766319e+02 1.605916243e+03 2.379245608e+03 9.968642189e+02 1.585360039e+03 1.08 2.388906591e+03 1.423799744e+03 2.112479478e+03 2.389005218e+03 2.389115265e+03 7.277205091e+02 1.472664125e+03 2.196140543e+03 9.009145289e+02 1.453041745e+03 1.10 2.208403549e+03 1.302352559e+03 1.948300715e+03 2.208249020e+03 2.208139407e+03 6.520950052e+02 1.349744926e+03 2.027314305e+03 8.125082665e+02 1.330734486e+03 1.12 2.041722399e+03 1.190511497e+03 1.797066849e+03 2.041327991e+03 2.040997093e+03 5.827201163e+02 1.236086617e+03 1.871561759e+03 7.310242394e+02 1.217603071e+03 1.14 1.887763198e+03 1.087426641e+03 1.657709508e+03 1.887165311e+03 1.886650138e+03 5.190754312e+02 1.130801651e+03 1.727742446e+03 6.559147453e+02 1.112865509e+03 1.16 1.745411953e+03 9.922657234e+02 1.529225888e+03 1.744700540e+03 1.744083943e+03 4.606752513e+02 1.033126209e+03 1.594738394e+03 5.866638879e+02 1.015831431e+03 1.18 1.613580757e+03 9.043157904e+02 1.410611823e+03 1.612910607e+03 1.612302916e+03 4.070446415e+02 9.424348200e+02 1.471537582e+03 5.227799518e+02 9.258781899e+02 1.20 1.491294531e+03 8.229576294e+02 1.300878728e+03 1.490803328e+03 1.490312149e+03 3.577438720e+02 8.581892996e+02 1.357255232e+03 4.638055390e+02 8.424497224e+02 1.22 1.377669286e+03 7.475741022e+02 1.199076659e+03 1.377441993e+03 1.377156354e+03 3.123544202e+02 7.798890999e+02 1.251190663e+03 4.093271840e+02 7.650366271e+02 1.24 1.272072874e+03 6.776110480e+02 1.104387317e+03 1.272118530e+03 1.272073105e+03 2.704827724e+02 7.070745522e+02 1.152728878e+03 3.589614200e+02 6.932326118e+02 1.26 1.173924255e+03 6.125636763e+02 1.016115435e+03 1.174191984e+03 1.174365744e+03 2.317701308e+02 6.393499172e+02 1.061275746e+03 3.123587669e+02 6.266431157e+02 1.28 1.082672277e+03 5.519859282e+02 9.336498217e+02 1.083086790e+03 1.083422239e+03 1.958765638e+02 5.763530544e+02 9.762725423e+02 2.691986648e+02 5.648694616e+02 1.30 9.977879075e+02 4.954826701e+02 8.565697728e+02 9.982737301e+02 9.987090713e+02 1.625807986e+02 5.177627754e+02 8.971672419e+02 2.292000208e+02 5.075371072e+02 1.32 9.187321491e+02 4.427382878e+02 7.845312458e+02 9.192184217e+02 9.196982295e+02 1.335084942e+02 4.632695776e+02 8.234277498e+02 1.921217853e+02 4.542854724e+02 1.34 8.449790381e+02 3.934654951e+02 7.172088790e+02 8.454146368e+02 8.458886683e+02 1.101490755e+02 4.125792044e+02 7.545518930e+02 1.577452978e+02 4.047624445e+02 1.36 7.760576782e+02 3.473985868e+02 6.542883546e+02 7.764086227e+02 7.768288619e+02 9.129488952e+01 3.654163057e+02 6.901157709e+02 1.268131901e+02 3.586516683e+02 1.38 7.115364697e+02 3.042977290e+02 5.954473158e+02 7.117844446e+02 7.121139815e+02 7.598363783e+01 3.215156726e+02 6.297404758e+02 1.021152270e+02 3.156706186e+02 1.40 6.510005155e+02 2.639446644e+02 5.403660984e+02 6.511523129e+02 6.513775070e+02 6.345953925e+01 2.806328046e+02 5.731024266e+02 8.254526072e+01 2.755520486e+02 1.42 5.941409562e+02 2.261476498e+02 4.887406272e+02 5.942161545e+02 5.943377913e+02 5.313449581e+01 2.425139100e+02 5.199534805e+02 6.695307279e+01 2.380738543e+02 1.44 5.407320287e+02 1.907392805e+02 4.403154964e+02 5.407451851e+02 5.407695747e+02 4.456276792e+01 2.069287363e+02 4.700762087e+02 5.446243945e+01 2.030679509e+02 1.46 4.905561434e+02 1.575627407e+02 3.948551310e+02 4.905129096e+02 4.904501803e+02 3.740500234e+01 1.736890675e+02 4.232581824e+02 4.440457832e+01 1.703698661e+02 1.48 4.433824432e+02 1.265348446e+02 3.521273840e+02 4.432840615e+02 4.431476060e+02 3.139736945e+01 1.426226969e+02 3.792827594e+02 3.626581912e+01 1.397890208e+02 1.50 3.990135617e+02 1.003407553e+02 3.119367566e+02 3.988673211e+02 3.986756292e+02 2.633750886e+01 1.149100870e+02 3.379560593e+02 2.964988654e+01 1.132399470e+02 1.52 3.572761351e+02 7.956425553e+01 2.741379328e+02 3.570933228e+02 3.568676845e+02 2.207005321e+01 9.269666554e+01 2.991002404e+02 2.424619337e+01 9.192375316e+01 1.54 3.180080307e+02 6.307197545e+01 2.385983878e+02 3.178025589e+02 3.175652351e+02 1.846899958e+01 7.492358325e+01 2.625449447e+02 1.981081404e+01 7.477062210e+01 1.56 2.810512733e+02 4.996937454e+01 2.051878111e+02 2.808396563e+02 2.806133981e+02 1.542870625e+01 6.065901681e+01 2.281345002e+02 1.615034507e+01 6.093582559e+01 1.58 2.462477549e+02 3.955405001e+01 1.737775508e+02 2.460513181e+02 2.458584991e+02 1.285975396e+01 4.916626948e+01 1.957256361e+02 1.311447230e+01 4.974906483e+01 1.60 2.134356815e+02 3.127490794e+01 1.442363503e+02 2.132812420e+02 2.131413739e+02 1.068465674e+01 3.986717779e+01 1.651868065e+02 1.058579310e+01 4.066833240e+01 1.62 1.824828106e+02 2.469426092e+01 1.169306896e+02 1.823918350e+02 1.823173842e+02 8.838376197e+00 3.231446036e+01 1.364043289e+02 8.471611555e+00 3.326243594e+01 1.64 1.532808476e+02 1.946130344e+01 9.443895614e+01 1.532623933e+02 1.532567397e+02 7.267839178e+00 2.615646472e+01 1.103939567e+02 6.699642271e+00 2.719013336e+01 1.66 1.257691763e+02 1.529497050e+01 7.628857687e+01 1.258211317e+02 1.258800207e+02 5.928271204e+00 2.110947412e+01 8.923631712e+01 5.212411677e+00 2.218829877e+01 1.68 1.021007307e+02 1.197178375e+01 6.162898774e+01 1.022006999e+02 1.023033996e+02 4.781523218e+00 1.695504487e+01 7.210832993e+01 3.960345552e+00 1.805285509e+01 1.70 8.285304768e+01 9.300137197e+00 4.977775406e+01 8.298455642e+01 8.311745819e+01 3.794880557e+00 1.352824690e+01 5.823850136e+01 2.896629791e+00 1.462026112e+01 1.72 6.719670920e+01 7.139460128e+00 4.018495720e+01 6.734554553e+01 6.749530185e+01 2.940689192e+00 1.069637759e+01 4.700658881e+01 1.988474409e+00 1.176168841e+01 1.74 5.446714475e+01 5.383755202e+00 3.240484947e+01 5.462003741e+01 5.477331519e+01 2.195978825e+00 8.352207284e+00 3.791262298e+01 1.210116755e+00 9.377974652e+00 1.76 4.412272724e+01 3.949069852e+00 2.608321290e+01 4.426804511e+01 4.441317853e+01 1.545014161e+00 6.410001658e+00 3.054806276e+01 5.416639411e-01 7.389659583e+00 1.78 3.571769325e+01 2.768961055e+00 2.093679374e+01 3.584618349e+01 3.597409474e+01 9.761830066e-01 4.800193135e+00 2.458058213e+01 -3.137511270e-02 5.730032432e+00 1.80 2.888686633e+01 1.793857184e+00 1.672618353e+01 2.899245108e+01 2.909736278e+01 4.800598094e-01 3.462716192e+00 1.973979112e+01 -5.203907264e-01 4.342520713e+00 1.82 2.333098299e+01 9.847384873e-01 1.326878118e+01 2.341067715e+01 2.348982220e+01 4.903555878e-02 2.348436262e+00 1.580603483e+01 -9.364160430e-01 3.179066190e+00 1.84 1.880566716e+01 3.057696666e-01 1.042516810e+01 1.885883537e+01 1.891168499e+01 -3.228927345e-01 1.417399842e+00 1.259967811e+01 -1.290181940e+00 2.199294765e+00 1.86 1.511181546e+01 -2.828950704e-01 8.084684596e+00 1.513952704e+01 1.516715171e+01 -6.409028477e-01 6.371096427e-01 9.975684680e+00 -1.591079881e+00 1.369849080e+00 1.88 1.208699148e+01 -8.024729739e-01 6.157481501e+00 1.209180418e+01 1.209667597e+01 -9.109737132e-01 -1.789068949e-02 7.817858225e+00 -1.847522068e+00 6.642693173e-01 1.90 9.598391244e+00 -1.265185863e+00 4.571213472e+00 9.584199037e+00 9.570115164e+00 -1.138688001e+00 -5.683886734e-01 6.032773058e+00 -2.065899921e+00 6.063330674e-02 1.92 7.539658318e+00 -1.677426747e+00 3.268028079e+00 7.511083232e+00 7.482611690e+00 -1.329038605e+00 -1.031582647e+00 4.548494223e+00 -2.250496025e+00 -4.582177923e-01 1.94 5.828334111e+00 -2.042474100e+00 2.198501742e+00 5.790209295e+00 5.752164966e+00 -1.486439407e+00 -1.421822028e+00 3.308806272e+00 -2.404846046e+00 -9.053224945e-01 1.96 4.399657426e+00 -2.361717301e+00 1.319296070e+00 4.356473289e+00 4.313336701e+00 -1.615639818e+00 -1.754311742e+00 2.268669704e+00 -2.532247491e+00 -1.291242836e+00 1.98 3.201436645e+00 -2.635463074e+00 5.925694956e-01 3.156894509e+00 3.112361947e+00 -1.722094044e+00 -2.038395985e+00 1.392167595e+00 -2.635707707e+00 -1.624747468e+00 2.00 2.191794027e+00 -2.866520069e+00 -1.343118304e-02 2.148810265e+00 2.105803552e+00 -1.810971212e+00 -2.280770889e+00 6.474412091e-01 -2.718078358e+00 -1.912940098e+00 2.02 1.337416466e+00 -3.060493424e+00 -5.240477480e-01 1.298119092e+00 1.258781496e+00 -1.887131310e+00 -2.486999779e+00 -1.851639343e-03 -2.781985224e+00 -2.161192305e+00 2.04 6.117901717e-01 -3.222751540e+00 -9.583263215e-01 5.776127797e-01 5.433925060e-01 -1.954680322e+00 -2.661232454e+00 -5.708313797e-01 -2.830327362e+00 -2.373690532e+00 2.06 -9.910826500e-03 -3.358801837e+00 -1.332403335e+00 -3.800752540e-02 -6.613998547e-02 -2.016577379e+00 -2.807428612e+00 -1.070020099e+00 -2.866359610e+00 -2.555625450e+00 2.08 -5.643355448e-01 -3.475908777e+00 -1.670217856e+00 -5.857940328e-01 -6.072762233e-01 -2.080444802e+00 -2.935074379e+00 -1.512683541e+00 -2.897011662e+00 -2.719583181e+00 2.10 -1.061497091e+00 -3.576814254e+00 -1.978380137e+00 -1.076154302e+00 -1.090823061e+00 -2.146058817e+00 -3.046631650e+00 -1.902761133e+00 -2.923592834e+00 -2.866014871e+00 2.12 -1.504720137e+00 -3.663220547e+00 -2.259384745e+00 -1.512815376e+00 -1.520914355e+00 -2.211800211e+00 -3.143366891e+00 -2.241273889e+00 -2.946406003e+00 -2.992998189e+00 2.14 -1.895311732e+00 -3.736437155e+00 -2.514519390e+00 -1.897525649e+00 -1.899740164e+00 -2.276036064e+00 -3.226297795e+00 -2.528776682e+00 -2.965529305e+00 -3.098684515e+00 2.16 -2.234498081e+00 -3.796982142e+00 -2.744278837e+00 -2.231842703e+00 -2.229187327e+00 -2.337117398e+00 -3.296305079e+00 -2.768441072e+00 -2.980744297e+00 -3.182605640e+00 2.18 -2.524432739e+00 -3.845234968e+00 -2.948612967e+00 -2.518000291e+00 -2.511567844e+00 -2.393374046e+00 -3.354212415e+00 -2.966348315e+00 -2.991812059e+00 -3.245176947e+00 2.20 -2.766588070e+00 -3.881577526e+00 -3.127339775e+00 -2.757510339e+00 -2.748432608e+00 -2.443110718e+00 -3.400404972e+00 -3.128308727e+00 -2.998427689e+00 -3.286804317e+00 2.22 -2.962999104e+00 -3.906522858e+00 -3.280593977e+00 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