# 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 = Cr3Fe # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 4.087822471e+03 nan nan 0.88 3.730766166e+03 nan nan 0.90 3.407278461e+03 nan nan 0.92 3.113429155e+03 nan nan 0.94 2.845890759e+03 nan nan 0.96 2.602085895e+03 3.729961372e+03 4.172412235e+03 0.98 2.379662383e+03 3.431318895e+03 3.844690217e+03 1.00 2.176465202e+03 3.157937721e+03 3.545168819e+03 1.02 1.990493165e+03 2.907222598e+03 3.270696934e+03 1.04 1.819979932e+03 2.677087891e+03 3.018840954e+03 1.06 1.663277400e+03 2.465561053e+03 2.787147977e+03 1.08 1.519042071e+03 2.271054621e+03 2.573672161e+03 1.10 1.386230393e+03 2.092029220e+03 2.376680373e+03 1.12 1.264327792e+03 1.927131522e+03 2.194782054e+03 1.14 1.152378819e+03 1.775135526e+03 2.026696084e+03 1.16 1.049384294e+03 1.634864633e+03 1.871174678e+03 1.18 9.544539258e+02 1.505187896e+03 1.727067068e+03 1.20 8.668145154e+02 1.385112528e+03 1.593344022e+03 1.22 7.857476612e+02 1.274078549e+03 1.469063537e+03 1.24 7.106289992e+02 1.171155700e+03 1.353644460e+03 1.26 6.408807446e+02 1.075494005e+03 1.246810645e+03 1.28 5.759780898e+02 9.863447404e+02 1.147831610e+03 1.30 5.154522432e+02 9.032167394e+02 1.056010396e+03 1.32 4.589207556e+02 8.256778477e+02 9.706987252e+02 1.34 4.060603486e+02 7.533245781e+02 8.912748763e+02 1.36 3.565841244e+02 6.857765883e+02 8.171696065e+02 1.38 3.102466815e+02 6.226669958e+02 7.478573848e+02 1.40 2.668362924e+02 5.636395420e+02 6.828536665e+02 1.42 2.261715844e+02 5.083606300e+02 6.217960899e+02 1.44 1.880910427e+02 4.565377313e+02 5.644380366e+02 1.46 1.524388237e+02 4.078973000e+02 5.105595874e+02 1.48 1.207902563e+02 3.621732577e+02 4.599148167e+02 1.50 9.567239245e+01 3.191414750e+02 4.123052930e+02 1.52 7.580261422e+01 2.786375712e+02 3.675342438e+02 1.54 6.008031787e+01 2.405127821e+02 3.254157272e+02 1.56 4.763592780e+01 2.046248283e+02 2.857741207e+02 1.58 3.777952803e+01 1.708357642e+02 2.484387909e+02 1.60 2.996533331e+01 1.391250031e+02 2.132436633e+02 1.62 2.375884115e+01 1.122023750e+02 1.800527389e+02 1.64 1.881513478e+01 9.048336166e+01 1.487517421e+02 1.66 1.486629427e+01 7.295676601e+01 1.208627095e+02 1.68 1.171197635e+01 5.881100809e+01 9.818413237e+01 1.70 9.160576011e+00 4.739433979e+01 7.976062379e+01 1.72 7.094570066e+00 3.818179050e+01 6.478080814e+01 1.74 5.414414418e+00 3.074786895e+01 5.259260756e+01 1.76 4.042013708e+00 2.474859839e+01 4.266747641e+01 1.78 2.915856185e+00 1.990525445e+01 3.457737574e+01 1.80 1.987566809e+00 1.598176962e+01 2.797682656e+01 1.82 1.219102247e+00 1.279377133e+01 2.258507445e+01 1.84 5.707020766e-01 1.019451748e+01 1.817453287e+01 1.86 2.843718863e-02 8.066139109e+00 1.456099390e+01 1.88 -4.372890454e-01 6.314304063e+00 1.159532724e+01 1.90 -8.406894700e-01 4.865731780e+00 9.157050913e+00 1.92 -1.193411801e+00 3.662096211e+00 7.149189617e+00 1.94 -1.504690277e+00 2.656725107e+00 5.492960289e+00 1.96 -1.781738815e+00 1.812253454e+00 4.124287575e+00 1.98 -2.030533395e+00 1.098733305e+00 2.991150180e+00 2.00 -2.256445631e+00 4.921175312e-01 2.051365251e+00 2.02 -2.462584077e+00 -2.695423443e-02 1.270876810e+00 2.04 -2.650562364e+00 -4.740022480e-01 6.224350826e-01 2.06 -2.819333836e+00 -8.619357221e-01 8.200273455e-02 2.08 -2.975904318e+00 -1.209030556e+00 -3.825168760e-01 2.10 -3.118045071e+00 -1.521257121e+00 -7.841356277e-01 2.12 -3.245998755e+00 -1.803435766e+00 -1.133534752e+00 2.14 -3.359889239e+00 -2.058953542e+00 -1.439531520e+00 2.16 -3.459828712e+00 -2.290084669e+00 -1.709492589e+00 2.18 -3.545999743e+00 -2.498711338e+00 -1.948704887e+00 2.20 -3.618452529e+00 -2.686398680e+00 -2.161176767e+00 2.22 -3.677243274e+00 -2.854520496e+00 -2.350221345e+00 2.24 -3.722551441e+00 -3.004408788e+00 -2.518611008e+00 2.26 -3.754576060e+00 -3.137227705e+00 -2.668699075e+00 2.28 -3.773598891e+00 -3.254014846e+00 -2.802515234e+00 2.30 -3.779938572e+00 -3.355884540e+00 -2.921839558e+00 2.32 -3.773886326e+00 -3.443971197e+00 -3.028260922e+00 2.34 -3.755793637e+00 -3.519340983e+00 -3.123220513e+00 2.36 -3.726224773e+00 -3.583005208e+00 -3.207949369e+00 2.38 -3.686705266e+00 -3.635932194e+00 -3.283438934e+00 2.40 -3.639000395e+00 -3.679056428e+00 -3.350740375e+00 2.42 -3.584885290e+00 -3.713329191e+00 -3.410992745e+00 2.44 -3.526176839e+00 -3.739777084e+00 -3.465487127e+00 2.46 -3.464519284e+00 -3.759005417e+00 -3.515049180e+00 2.48 -3.401323578e+00 -3.771038631e+00 -3.559720825e+00 2.50 -3.337547799e+00 -3.775882850e+00 -3.599466958e+00 2.52 -3.273345679e+00 -3.773881186e+00 -3.634240805e+00 2.54 -3.208786472e+00 -3.765522653e+00 -3.663985923e+00 2.56 -3.143938546e+00 -3.751366258e+00 -3.688637957e+00 2.58 -3.078816911e+00 -3.731981411e+00 -3.708126165e+00 2.60 -3.013393168e+00 -3.707938903e+00 -3.722374751e+00 2.62 -2.947640614e+00 -3.679813084e+00 -3.731304118e+00 2.64 -2.881535457e+00 -3.648136186e+00 -3.734860291e+00 2.66 -2.815056769e+00 -3.613087153e+00 -3.733053636e+00 2.68 -2.748187327e+00 -3.574701193e+00 -3.725903389e+00 2.70 -2.680913685e+00 -3.532992140e+00 -3.713428820e+00 2.72 -2.613225862e+00 -3.487983726e+00 -3.695648907e+00 2.74 -2.545122540e+00 -3.439701021e+00 -3.672582682e+00 2.76 -2.476614200e+00 -3.388170692e+00 -3.644249520e+00 2.78 -2.407715388e+00 -3.333401265e+00 -3.610669357e+00 2.80 -2.338443912e+00 -3.275476986e+00 -3.571862832e+00 2.82 -2.268820792e+00 -3.214426166e+00 -3.527851369e+00 2.84 -2.198870202e+00 -3.150302858e+00 -3.478657190e+00 2.86 -2.128619404e+00 -3.083162128e+00 -3.424301355e+00 2.88 -2.058108423e+00 -3.013062199e+00 -3.364806780e+00 2.90 -1.987486109e+00 -2.940328492e+00 -3.300588138e+00 2.92 -1.916968950e+00 -2.865473753e+00 -3.232320998e+00 2.94 -1.846755485e+00 -2.789017951e+00 -3.160704688e+00 2.96 -1.777114629e+00 -2.711483503e+00 -3.086453597e+00 2.98 -1.708254180e+00 -2.633395262e+00 -3.010282272e+00 3.00 -1.640409773e+00 -2.555280486e+00 -2.932909945e+00 3.02 -1.573819207e+00 -2.477663995e+00 -2.855061475e+00 3.04 -1.508719316e+00 -2.401029076e+00 -2.777451582e+00 3.06 -1.445266097e+00 -2.325624550e+00 -2.700434988e+00 3.08 -1.383526064e+00 -2.251457888e+00 -2.624100501e+00 3.10 -1.323563032e+00 -2.178526157e+00 -2.548430472e+00 3.12 -1.265430822e+00 -2.106828520e+00 -2.473446183e+00 3.14 -1.209116920e+00 -2.036366169e+00 -2.399170578e+00 3.16 -1.154584943e+00 -1.967142238e+00 -2.325628256e+00 3.18 -1.101798905e+00 -1.899161728e+00 -2.252845455e+00 3.20 -1.050722868e+00 -1.832431414e+00 -2.180850047e+00 3.22 -1.001320458e+00 -1.766959588e+00 -2.109671312e+00 3.24 -9.535542047e-01 -1.702755428e+00 -2.039339238e+00 3.26 -9.073850331e-01 -1.639829348e+00 -1.969885060e+00 3.28 -8.627715930e-01 -1.578193528e+00 -1.901341424e+00 3.30 -8.196694574e-01 -1.517861507e+00 -1.833742368e+00 3.32 -7.780301759e-01 -1.458847696e+00 -1.767123276e+00 3.34 -7.378002068e-01 -1.401167183e+00 -1.701521424e+00 3.36 -6.989197349e-01 -1.344835518e+00 -1.636979187e+00 3.38 -6.613284300e-01 -1.289868472e+00 -1.573541771e+00 3.40 -6.249777730e-01 -1.236281754e+00 -1.511255609e+00 3.42 -5.898115631e-01 -1.184090697e+00 -1.450168332e+00 3.44 -5.557637262e-01 -1.133309884e+00 -1.390328737e+00 3.46 -5.228041166e-01 -1.083952727e+00 -1.331786766e+00 3.48 -4.909430177e-01 -1.036029502e+00 -1.274591297e+00 3.50 -4.601874802e-01 -9.895227404e-01 -1.218754081e+00 3.52 -4.303719677e-01 -9.443902901e-01 -1.164255364e+00 3.54 -4.023176618e-01 -9.005855191e-01 -1.111075409e+00 3.56 -3.764272312e-01 -8.580570162e-01 -1.059195530e+00 3.58 -3.489023388e-01 -8.167491764e-01 -1.008598083e+00 3.60 -3.193104688e-01 -7.766078257e-01 -9.592664583e-01 3.62 -2.909738300e-01 -7.375723546e-01 -9.111850853e-01 3.64 -2.659520480e-01 -6.995707710e-01 -8.643394326e-01 3.66 -2.444933136e-01 -6.625391144e-01 -8.187160262e-01 3.68 -2.261553401e-01 -6.264621889e-01 -7.743024551e-01 3.70 -2.102685080e-01 -5.913338547e-01 -7.310874168e-01 3.72 -1.960741372e-01 -5.571488920e-01 -6.890607328e-01 3.74 -1.835173403e-01 -5.239029010e-01 -6.482134068e-01 3.76 -1.724492316e-01 -4.915922539e-01 -6.085377369e-01 3.78 -1.625563909e-01 -4.602143672e-01 -5.700273083e-01 3.80 -1.525683168e-01 -4.297677589e-01 -5.326776816e-01 3.82 -1.416828644e-01 -4.002515045e-01 -4.964851993e-01 3.84 -1.296159520e-01 -3.716635222e-01 -4.614483069e-01 3.86 -1.163886360e-01 -3.440078042e-01 -4.275671961e-01 3.88 -1.026431129e-01 -3.172961399e-01 -3.948437582e-01 3.90 -8.929607552e-02 -2.909685852e-01 -3.632826567e-01 3.92 -7.689879932e-02 -2.668134652e-01 -3.328948542e-01 3.94 -6.573689654e-02 -2.463480107e-01 -3.030829465e-01 3.96 -5.591789398e-02 -2.241354659e-01 -2.765147470e-01 3.98 -4.743565625e-02 -1.968905415e-01 -2.532712740e-01 4.00 -4.021636677e-02 -1.657013591e-01 -2.252722082e-01 4.02 -3.415010603e-02 -1.356914241e-01 -1.908002349e-01 4.04 -2.911145092e-02 -1.098679645e-01 -1.557490210e-01 4.06 -2.497194655e-02 -8.907194691e-02 -1.256812208e-01 4.08 -2.160679096e-02 -7.306963106e-02 -1.021215832e-01 4.10 -1.889760695e-02 -6.118581938e-02 -8.469357093e-02 4.12 -1.673280103e-02 -5.263306958e-02 -7.233857945e-02 4.14 -1.500822882e-02 -4.665732470e-02 -6.389072751e-02 4.16 -1.362626557e-02 -4.257631479e-02 -5.827832399e-02 4.18 -1.249198393e-02 -3.976222768e-02 -5.453492527e-02 4.20 -1.151165990e-02 -3.761648033e-02 -5.175673632e-02 4.22 -1.060781348e-02 -3.565108866e-02 -4.921270350e-02 4.24 -9.763696879e-03 -3.376947896e-02 -4.675972545e-02 4.26 -8.976997548e-03 -3.196918989e-02 -4.439594336e-02 4.28 -8.245497021e-03 -3.024782386e-02 -4.211951004e-02 4.30 -7.566872016e-03 -2.860295537e-02 -3.992859010e-02 4.32 -6.938918570e-03 -2.703214352e-02 -3.782135961e-02 4.34 -6.359435742e-03 -2.553308577e-02 -3.579600584e-02 4.36 -5.826002419e-03 -2.410320389e-02 -3.385072703e-02 4.38 -5.336604762e-03 -2.273952317e-02 -3.198373210e-02 4.40 -4.889121605e-03 -2.144064095e-02 -3.019324048e-02 4.42 -4.479042846e-03 -2.020491371e-02 -2.847748196e-02 4.44 -4.105793200e-03 -1.903038926e-02 -2.683469617e-02 4.46 -3.769516255e-03 -1.791541232e-02 -2.526313244e-02 4.48 -3.469410041e-03 -1.685661627e-02 -2.376104993e-02 4.50 -3.204461927e-03 -1.584995269e-02 -2.232671700e-02 4.52 -2.973416697e-03 -1.489215167e-02 -2.095841102e-02 4.54 -2.769125557e-03 -1.398047490e-02 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-1.616673284e-03 5.28 0.000000000e+00 -1.119437968e-03 -1.525524203e-03 5.30 0.000000000e+00 -6.078377659e-04 -1.018885588e-03 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 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