# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Fe # implementation = 2017--Choi-W-M--Co-Fe--LAMMPS--ipr1 # composition = Co3Fe # 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 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 5.770969710e+02 nan nan 0.80 5.358880751e+02 nan nan 0.82 4.974693454e+02 nan nan 0.84 4.616572378e+02 6.072666664e+02 nan 0.86 4.282800699e+02 5.668338408e+02 5.989960860e+02 0.88 3.971772633e+02 5.289677373e+02 5.606421047e+02 0.90 3.681986343e+02 4.935091085e+02 5.246224983e+02 0.92 3.412037291e+02 4.603084721e+02 4.907988819e+02 0.94 3.160612015e+02 4.292255144e+02 4.590409466e+02 0.96 2.926482298e+02 4.001285329e+02 4.292259934e+02 0.98 2.708499712e+02 3.728939104e+02 4.012384934e+02 1.00 2.505590498e+02 3.474056228e+02 3.749696736e+02 1.02 2.316750784e+02 3.235547758e+02 3.503171259e+02 1.04 2.141042096e+02 3.012391701e+02 3.271844395e+02 1.06 1.977587161e+02 2.803628926e+02 3.054808530e+02 1.08 1.825565973e+02 2.608359330e+02 2.851209277e+02 1.10 1.684212112e+02 2.425738236e+02 2.660242390e+02 1.12 1.552809295e+02 2.254973003e+02 2.481150858e+02 1.14 1.430688147e+02 2.095319853e+02 2.313222162e+02 1.16 1.317223177e+02 1.946080882e+02 2.155785693e+02 1.18 1.211829952e+02 1.806601256e+02 2.008210324e+02 1.20 1.113962443e+02 1.676266578e+02 1.869902104e+02 1.22 1.023110544e+02 1.554500415e+02 1.740302106e+02 1.24 9.387977527e+01 1.440761975e+02 1.618884388e+02 1.26 8.605789942e+01 1.334543924e+02 1.505154066e+02 1.28 7.880385860e+01 1.235370340e+02 1.398645515e+02 1.30 7.207883331e+01 1.142794785e+02 1.298920653e+02 1.32 6.584657452e+01 1.056398502e+02 1.205567343e+02 1.34 6.007323670e+01 9.757887175e+01 1.118197876e+02 1.36 5.472722167e+01 9.005970453e+01 1.036447542e+02 1.38 4.977903240e+01 8.304779927e+01 9.599732898e+01 1.40 4.520113617e+01 7.651075547e+01 8.884524588e+01 1.42 4.096783655e+01 7.041818944e+01 8.215815858e+01 1.44 3.705515360e+01 6.474161039e+01 7.590752816e+01 1.46 3.344071178e+01 5.945430411e+01 7.006651719e+01 1.48 3.010363501e+01 5.453122371e+01 6.460988996e+01 1.50 2.702444857e+01 4.994888704e+01 5.951391852e+01 1.52 2.418498730e+01 4.568528039e+01 5.475629415e+01 1.54 2.156830964e+01 4.171976803e+01 5.031604400e+01 1.56 1.915861735e+01 3.803300731e+01 4.617345249e+01 1.58 1.694118029e+01 3.460686897e+01 4.230998741e+01 1.60 1.490226616e+01 3.142436225e+01 3.870823016e+01 1.62 1.302907471e+01 2.846956462e+01 3.535181021e+01 1.64 1.130967627e+01 2.572755585e+01 3.222534321e+01 1.66 9.732954193e+00 2.318435600e+01 2.931437285e+01 1.68 8.288551129e+00 2.082686735e+01 2.660531600e+01 1.70 6.966818690e+00 1.864281976e+01 2.408541112e+01 1.72 5.758770443e+00 1.662071946e+01 2.174266963e+01 1.74 4.656037943e+00 1.474980090e+01 1.956583014e+01 1.76 3.650829628e+00 1.301998165e+01 1.754431539e+01 1.78 2.735892392e+00 1.142181999e+01 1.566819160e+01 1.80 1.904475674e+00 9.946475126e+00 1.392813033e+01 1.82 1.150297875e+00 8.585669819e+00 1.231537246e+01 1.84 4.675149865e-01 7.331655383e+00 1.082169437e+01 1.86 -1.493087399e-01 6.177178747e+00 9.439376015e+00 1.88 -7.052281948e-01 5.115451599e+00 8.161170951e+00 1.90 -1.204943021e+00 4.140121396e+00 6.980278052e+00 1.92 -1.652821540e+00 3.245244169e+00 5.890314934e+00 1.94 -2.052923106e+00 2.425259006e+00 4.885292924e+00 1.96 -2.409018991e+00 1.674964093e+00 3.959593489e+00 1.98 -2.724611773e+00 9.894942460e-01 3.107946080e+00 2.00 -3.002953658e+00 3.642998076e-01 2.325407241e+00 2.02 -3.247064324e+00 -2.048731280e-01 1.607340994e+00 2.04 -3.459744950e+00 -7.220012998e-01 9.494003331e-01 2.06 -3.643594516e+00 -1.190802031e+00 3.475098542e-01 2.08 -3.801023262e+00 -1.614750945e+00 -2.021506267e-01 2.10 -3.934265629e+00 -1.997089470e+00 -7.031614597e-01 2.12 -4.045392333e+00 -2.340849959e+00 -1.158877655e+00 2.14 -4.136321645e+00 -2.648865248e+00 -1.572442514e+00 2.16 -4.208829914e+00 -2.923779463e+00 -1.946800444e+00 2.18 -4.264567063e+00 -3.168061092e+00 -2.284709035e+00 2.20 -4.305154469e+00 -3.384014118e+00 -2.588750394e+00 2.22 -4.331993165e+00 -3.573788470e+00 -2.861341831e+00 2.24 -4.346063697e+00 -3.739389824e+00 -3.104745887e+00 2.26 -4.348786404e+00 -3.882688795e+00 -3.321079883e+00 2.28 -4.341038140e+00 -4.005429555e+00 -3.512335894e+00 2.30 -4.323015965e+00 -4.109237918e+00 -3.680405873e+00 2.32 -4.297530202e+00 -4.195628915e+00 -3.826932178e+00 2.34 -4.265184062e+00 -4.266013906e+00 -3.953548323e+00 2.36 -4.226242595e+00 -4.321707241e+00 -4.061793745e+00 2.38 -4.181443856e+00 -4.363932507e+00 -4.153082773e+00 2.40 -4.131466728e+00 -4.393826112e+00 -4.228736508e+00 2.42 -4.076935169e+00 -4.412338994e+00 -4.289988580e+00 2.44 -4.018422169e+00 -4.420176750e+00 -4.337990584e+00 2.46 -3.956453435e+00 -4.418966371e+00 -4.373817168e+00 2.48 -3.891510828e+00 -4.409432785e+00 -4.398470834e+00 2.50 -3.824035561e+00 -4.392170470e+00 -4.412886438e+00 2.52 -3.754431178e+00 -4.367912580e+00 -4.417935423e+00 2.54 -3.683066324e+00 -4.337339273e+00 -4.414429797e+00 2.56 -3.610277330e+00 -4.301081191e+00 -4.403125872e+00 2.58 -3.536370615e+00 -4.259722732e+00 -4.384727775e+00 2.60 -3.461624918e+00 -4.213805100e+00 -4.359890744e+00 2.62 -3.386293383e+00 -4.163829175e+00 -4.329224235e+00 2.64 -3.310605490e+00 -4.110258191e+00 -4.293294827e+00 2.66 -3.234768854e+00 -4.053520256e+00 -4.252628958e+00 2.68 -3.158970900e+00 -3.994010696e+00 -4.207715499e+00 2.70 -3.083380416e+00 -3.932094263e+00 -4.159008159e+00 2.72 -3.008148997e+00 -3.868107195e+00 -4.106927757e+00 2.74 -2.933412392e+00 -3.802359147e+00 -4.051864343e+00 2.76 -2.859291745e+00 -3.735135000e+00 -3.994179329e+00 2.78 -2.785894757e+00 -3.666696547e+00 -3.935315290e+00 2.80 -2.713316760e+00 -3.597284080e+00 -3.885045487e+00 2.82 -2.641641716e+00 -3.527117867e+00 -3.848997975e+00 2.84 -2.570943141e+00 -3.456399541e+00 -3.789259264e+00 2.86 -2.501284963e+00 -3.385313388e+00 -3.721808758e+00 2.88 -2.432722323e+00 -3.314027568e+00 -3.653443328e+00 2.90 -2.365302308e+00 -3.242695240e+00 -3.584371233e+00 2.92 -2.299064636e+00 -3.171455624e+00 -3.514784422e+00 2.94 -2.234042294e+00 -3.100434990e+00 -3.444859642e+00 2.96 -2.170262119e+00 -3.029747587e+00 -3.374759485e+00 2.98 -2.107745344e+00 -2.959496500e+00 -3.304633372e+00 3.00 -2.046508099e+00 -2.889774465e+00 -3.234618472e+00 3.02 -1.986561878e+00 -2.820664619e+00 -3.164840566e+00 3.04 -1.927913965e+00 -2.752241205e+00 -3.095414858e+00 3.06 -1.870567834e+00 -2.684570231e+00 -3.026446738e+00 3.08 -1.814523514e+00 -2.617710083e+00 -2.958032490e+00 3.10 -1.759777926e+00 -2.551712098e+00 -2.890259964e+00 3.12 -1.706325198e+00 -2.486621099e+00 -2.823209200e+00 3.14 -1.654156949e+00 -2.422475893e+00 -2.756953017e+00 3.16 -1.603262557e+00 -2.359309734e+00 -2.691557555e+00 3.18 -1.553629401e+00 -2.297150760e+00 -2.627082794e+00 3.20 -1.504469833e+00 -2.236022394e+00 -2.563583031e+00 3.22 -1.436957280e+00 -2.175943723e+00 -2.501107325e+00 3.24 -1.335017430e+00 -2.116929844e+00 -2.439699914e+00 3.26 -1.503819703e+00 -2.058992194e+00 -2.379400602e+00 3.28 -1.471507872e+00 -2.002138852e+00 -2.320245118e+00 3.30 -1.437668395e+00 -1.946374823e+00 -2.262265446e+00 3.32 -1.404166766e+00 -1.891702298e+00 -2.205490134e+00 3.34 -1.371044648e+00 -1.838120901e+00 -2.149944567e+00 3.36 -1.338345388e+00 -1.785627914e+00 -2.095651227e+00 3.38 -1.306110828e+00 -1.734218342e+00 -2.042629923e+00 3.40 -1.274378796e+00 -1.682963201e+00 -1.990897992e+00 3.42 -1.243181402e+00 -1.623250057e+00 -1.940470479e+00 3.44 -1.212544173e+00 -1.535334322e+00 -1.891360294e+00 3.46 -1.182485933e+00 -1.419561263e+00 -1.843578338e+00 3.48 -1.153019252e+00 -1.372240919e+00 -1.797133603e+00 3.50 -1.123949084e+00 -1.330839070e+00 -1.752033244e+00 3.52 -1.085344628e+00 -1.290237963e+00 -1.708282621e+00 3.54 -9.960663348e-01 -1.250425022e+00 -1.665885307e+00 3.56 -7.941927162e-01 -1.211387054e+00 -1.624843064e+00 3.58 -5.894496101e-01 -1.173110356e+00 -1.585155782e+00 3.60 -5.758936047e-01 -1.135580818e+00 -1.546821372e+00 3.62 -5.626082159e-01 -1.098784017e+00 -1.509835629e+00 3.64 -5.495904211e-01 -1.062705323e+00 -1.474192040e+00 3.66 -5.368370768e-01 -1.027329998e+00 -1.439881548e+00 3.68 -5.243449313e-01 -9.926432954e-01 -1.406892265e+00 3.70 -5.121106366e-01 -9.586305700e-01 -1.375209145e+00 3.72 -5.001307604e-01 -9.252773824e-01 -1.344813595e+00 3.74 -4.884017964e-01 -8.925696128e-01 -1.315683054e+00 3.76 -4.769201745e-01 -8.604935776e-01 -1.287790523e+00 3.78 -4.656822700e-01 -8.290361521e-01 -1.261104081e+00 3.80 -4.546844125e-01 -7.981848978e-01 -1.235586378e+00 3.82 -4.439228939e-01 -7.679281970e-01 -1.211194147e+00 3.84 -4.333939762e-01 -7.382553910e-01 -1.187877751e+00 3.86 -4.230938982e-01 -7.091569251e-01 -1.165580818e+00 3.88 -4.130188827e-01 -6.806244961e-01 -1.144239984e+00 3.90 -4.031651418e-01 -6.526512024e-01 -1.123784823e+00 3.92 -3.926959284e-01 -6.239807191e-01 -1.102642304e+00 3.94 -3.710718288e-01 -5.791871495e-01 -1.061430958e+00 3.96 -3.105129603e-01 -4.786913536e-01 -9.396108146e-01 3.98 -1.725403561e-01 -2.662562019e-01 -5.926562847e-01 4.00 -9.815708761e-23 -2.467507291e-22 -2.689360740e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 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