# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2 # 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 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 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 8.136666773e+02 nan nan 0.88 7.496145385e+02 nan nan 0.90 6.915029571e+02 nan nan 0.92 6.385277091e+02 nan nan 0.94 5.899310141e+02 nan nan 0.96 5.451137295e+02 7.463276534e+02 8.283550401e+02 0.98 5.037488119e+02 6.928336246e+02 7.683023705e+02 1.00 4.655744100e+02 6.439434728e+02 7.130299903e+02 1.02 4.303505455e+02 5.991538504e+02 6.621529439e+02 1.04 3.978707797e+02 5.580082180e+02 6.153280102e+02 1.06 3.679072802e+02 5.200871246e+02 5.722622591e+02 1.08 3.402303244e+02 4.849981149e+02 5.326328459e+02 1.10 3.146255258e+02 4.523695637e+02 4.961380885e+02 1.12 2.908908402e+02 4.218718980e+02 4.624994599e+02 1.14 2.688361764e+02 3.932042165e+02 4.314415521e+02 1.16 2.482975207e+02 3.662225460e+02 4.027034475e+02 1.18 2.290959734e+02 3.408426208e+02 3.760338316e+02 1.20 2.110790073e+02 3.169762015e+02 3.512042278e+02 1.22 1.941459619e+02 2.945406896e+02 3.279890732e+02 1.24 1.782469267e+02 2.734636995e+02 3.061733730e+02 1.26 1.633411020e+02 2.536524059e+02 2.855644004e+02 1.28 1.493965470e+02 2.350347591e+02 2.660718806e+02 1.30 1.363804739e+02 2.175408226e+02 2.476547170e+02 1.32 1.242538543e+02 2.011045861e+02 2.302687254e+02 1.34 1.129727683e+02 1.856686238e+02 2.138759621e+02 1.36 1.024907300e+02 1.711772903e+02 1.984438398e+02 1.38 9.276341995e+01 1.575824625e+02 1.839254444e+02 1.40 8.374470496e+01 1.448370951e+02 1.702663815e+02 1.42 7.539078168e+01 1.328992620e+02 1.574232844e+02 1.44 6.766131526e+01 1.217324771e+02 1.453488655e+02 1.46 6.051952889e+01 1.113040808e+02 1.340011479e+02 1.48 5.393108810e+01 1.015790081e+02 1.233411906e+02 1.50 4.786474613e+01 9.252604623e+01 1.133314236e+02 1.52 4.228992206e+01 8.411497777e+01 1.039378831e+02 1.54 3.717850752e+01 7.631497481e+01 9.513294952e+01 1.56 3.250625177e+01 6.909478675e+01 8.689121068e+01 1.58 2.824957193e+01 6.242277165e+01 7.918366948e+01 1.60 2.438544382e+01 5.626655159e+01 7.198286524e+01 1.62 2.088903503e+01 5.059309502e+01 6.526371980e+01 1.64 1.772896765e+01 4.537215659e+01 5.900246991e+01 1.66 1.488088229e+01 4.057271652e+01 5.317679256e+01 1.68 1.232741224e+01 3.616510957e+01 4.776607836e+01 1.70 1.005523161e+01 3.212088120e+01 4.274975322e+01 1.72 8.094209589e+00 2.841348261e+01 3.810901331e+01 1.74 6.422486119e+00 2.501746276e+01 3.382667654e+01 1.76 5.004832675e+00 2.190759454e+01 2.988502468e+01 1.78 3.807133612e+00 1.905543955e+01 2.626578827e+01 1.80 2.797450646e+00 1.644047352e+01 2.295061691e+01 1.82 1.946427377e+00 1.404592060e+01 1.991818948e+01 1.84 1.229017513e+00 1.185992462e+01 1.714792763e+01 1.86 6.217334540e-01 9.892655910e+00 1.462341992e+01 1.88 1.021921899e-01 8.153406758e+00 1.233319122e+01 1.90 -3.511632217e-01 6.621430685e+00 1.026269117e+01 1.92 -7.594549549e-01 5.278170813e+00 8.434693151e+00 1.94 -1.140585326e+00 4.106041227e+00 6.842317534e+00 1.96 -1.498669823e+00 3.088452894e+00 5.459215314e+00 1.98 -1.832362484e+00 2.209260209e+00 4.263247014e+00 2.00 -2.140654212e+00 1.452358143e+00 3.234244480e+00 2.02 -2.422924300e+00 8.025222112e-01 2.352975085e+00 2.04 -2.679207515e+00 2.450038814e-01 1.601008636e+00 2.06 -2.909410294e+00 -2.349419975e-01 9.606688565e-01 2.08 -3.113227870e+00 -6.512794069e-01 4.145993702e-01 2.10 -3.290316286e+00 -1.015790003e+00 -5.364994313e-02 2.12 -3.442086404e+00 -1.339230065e+00 -4.597128108e-01 2.14 -3.570619092e+00 -1.631934130e+00 -8.187752073e-01 2.16 -3.677815776e+00 -1.903747603e+00 -1.145623277e+00 2.18 -3.765406432e+00 -2.159882040e+00 -1.448038219e+00 2.20 -3.834976814e+00 -2.400351178e+00 -1.727311668e+00 2.22 -3.888095873e+00 -2.624762068e+00 -1.984390008e+00 2.24 -3.926260684e+00 -2.832840631e+00 -2.220449281e+00 2.26 -3.950845658e+00 -3.024153451e+00 -2.436523784e+00 2.28 -3.963136973e+00 -3.197964889e+00 -2.633399336e+00 2.30 -3.964355082e+00 -3.353551973e+00 -2.811652795e+00 2.32 -3.955660032e+00 -3.490523954e+00 -2.971642983e+00 2.34 -3.937943355e+00 -3.608761317e+00 -3.113571707e+00 2.36 -3.911786228e+00 -3.708797965e+00 -3.238510783e+00 2.38 -3.877720240e+00 -3.791886529e+00 -3.348382325e+00 2.40 -3.836246611e+00 -3.859294005e+00 -3.445030451e+00 2.42 -3.787832889e+00 -3.912204362e+00 -3.529606809e+00 2.44 -3.732911850e+00 -3.951717120e+00 -3.602977625e+00 2.46 -3.671900110e+00 -3.978871028e+00 -3.665920426e+00 2.48 -3.605397466e+00 -3.994653037e+00 -3.719151249e+00 2.50 -3.534057606e+00 -4.000002322e+00 -3.763336247e+00 2.52 -3.458532279e+00 -3.995813818e+00 -3.799096069e+00 2.54 -3.379495348e+00 -3.982957168e+00 -3.827008740e+00 2.56 -3.297610153e+00 -3.962284610e+00 -3.847612146e+00 2.58 -3.213525488e+00 -3.934613465e+00 -3.861407446e+00 2.60 -3.127876962e+00 -3.900677773e+00 -3.868826752e+00 2.62 -3.041288217e+00 -3.861059265e+00 -3.870060035e+00 2.64 -2.954364915e+00 -3.816301417e+00 -3.865246855e+00 2.66 -2.867684378e+00 -3.766881874e+00 -3.854530737e+00 2.68 -2.781808013e+00 -3.713254643e+00 -3.838191132e+00 2.70 -2.697282191e+00 -3.655854694e+00 -3.816555616e+00 2.72 -2.614645370e+00 -3.595096051e+00 -3.789932191e+00 2.74 -2.534433583e+00 -3.531380473e+00 -3.758610552e+00 2.76 -2.457156333e+00 -3.465098751e+00 -3.722863529e+00 2.78 -2.382960978e+00 -3.396631473e+00 -3.682948403e+00 2.80 -2.311738430e+00 -3.326349138e+00 -3.639108086e+00 2.82 -2.243369870e+00 -3.254610227e+00 -3.591572195e+00 2.84 -2.177732276e+00 -3.181764008e+00 -3.540558020e+00 2.86 -2.114698467e+00 -3.108151500e+00 -3.486271392e+00 2.88 -2.054138703e+00 -3.034106185e+00 -3.428907465e+00 2.90 -1.995919379e+00 -2.959957807e+00 -3.368651420e+00 2.92 -1.939818768e+00 -2.886031798e+00 -3.305674532e+00 2.94 -1.885416222e+00 -2.812525371e+00 -3.240131887e+00 2.96 -1.832296186e+00 -2.739462957e+00 -3.172196006e+00 2.98 -1.780136485e+00 -2.666848580e+00 -3.102033309e+00 3.00 -1.728692920e+00 -2.594680036e+00 -3.029793017e+00 3.02 -1.677780429e+00 -2.523003835e+00 -2.955692349e+00 3.04 -1.627225863e+00 -2.451924863e+00 -2.880037417e+00 3.06 -1.576812349e+00 -2.381547991e+00 -2.803135511e+00 3.08 -1.526185873e+00 -2.311975066e+00 -2.725290102e+00 3.10 -1.475130176e+00 -2.243304183e+00 -2.646800961e+00 3.12 -1.423359499e+00 -2.175597821e+00 -2.567964735e+00 3.14 -1.370526719e+00 -2.108861505e+00 -2.489075235e+00 3.16 -1.316402892e+00 -2.043109740e+00 -2.410423665e+00 3.18 -1.260988088e+00 -1.978377660e+00 -2.332298837e+00 3.20 -1.204464049e+00 -1.914644878e+00 -2.254987363e+00 3.22 -1.147110241e+00 -1.851836826e+00 -2.178773819e+00 3.24 -1.089082963e+00 -1.789918460e+00 -2.103940862e+00 3.26 -1.030605648e+00 -1.728912164e+00 -2.030730100e+00 3.28 -9.720576624e-01 -1.668879025e+00 -1.959239026e+00 3.30 -9.138978714e-01 -1.609905786e+00 -1.889521622e+00 3.32 -8.566445442e-01 -1.552108878e+00 -1.821689825e+00 3.34 -8.008180906e-01 -1.495569916e+00 -1.755909714e+00 3.36 -7.469318147e-01 -1.440286959e+00 -1.692394185e+00 3.38 -6.948365154e-01 -1.386215572e+00 -1.631339525e+00 3.40 -6.443966341e-01 -1.333220082e+00 -1.572720560e+00 3.42 -5.958037289e-01 -1.281047190e+00 -1.516363848e+00 3.44 -5.491954455e-01 -1.229467259e+00 -1.461913488e+00 3.46 -5.045053796e-01 -1.178293903e+00 -1.409023957e+00 3.48 -4.616866150e-01 -1.127451347e+00 -1.357297478e+00 3.50 -4.207337998e-01 -1.076974620e+00 -1.306243963e+00 3.52 -3.815364575e-01 -1.026956594e+00 -1.255409635e+00 3.54 -3.446417603e-01 -9.774252145e-01 -1.204498942e+00 3.56 -3.106775345e-01 -9.284365208e-01 -1.153368432e+00 3.58 -2.756038166e-01 -8.799385966e-01 -1.101987558e+00 3.60 -2.393726344e-01 -8.317962830e-01 -1.050269538e+00 3.62 -2.064375378e-01 -7.841165258e-01 -9.980598735e-01 3.64 -1.788191852e-01 -7.370087868e-01 -9.453371410e-01 3.66 -1.565754699e-01 -6.906058307e-01 -8.921894311e-01 3.68 -1.391692929e-01 -6.450592531e-01 -8.387959741e-01 3.70 -1.245102521e-01 -6.004648028e-01 -7.853747626e-01 3.72 -1.111792488e-01 -5.569147546e-01 -7.321867205e-01 3.74 -9.899647024e-02 -5.144499601e-01 -6.794895106e-01 3.76 -8.776757729e-02 -4.729543504e-01 -6.275686594e-01 3.78 -7.734883302e-02 -4.324499489e-01 -5.767753061e-01 3.80 -6.771037595e-02 -3.930043348e-01 -5.271496619e-01 3.82 -5.883702305e-02 -3.547566874e-01 -4.786342624e-01 3.84 -5.071127100e-02 -3.178809352e-01 -4.312870218e-01 3.86 -4.330389825e-02 -2.825677697e-01 -3.852913738e-01 3.88 -3.656895936e-02 -2.489924197e-01 -3.409176183e-01 3.90 -3.050886250e-02 -2.171477201e-01 -2.984986971e-01 3.92 -2.511759883e-02 -1.875687721e-01 -2.583391803e-01 3.94 -2.037846281e-02 -1.610388640e-01 -2.205196758e-01 3.96 -1.626714368e-02 -1.359914060e-01 -1.860422816e-01 3.98 -1.275418933e-02 -1.110331341e-01 -1.552045959e-01 4.00 -9.806941159e-03 -8.655614098e-02 -1.249565035e-01 4.02 -7.391025107e-03 -6.464665423e-02 -9.496258657e-02 4.04 -5.472547935e-03 -4.657280766e-02 -6.844067242e-02 4.06 -4.027080029e-03 -3.267425997e-02 -4.755937468e-02 4.08 -3.035673816e-03 -2.279454990e-02 -3.269008318e-02 4.10 -2.480534649e-03 -1.660314034e-02 -2.342733721e-02 4.12 -2.316649593e-03 -1.359964986e-02 -1.897035288e-02 4.14 -2.236004653e-03 -1.164139582e-02 -1.608054310e-02 4.16 -2.158497176e-03 -1.010206209e-02 -1.381736487e-02 4.18 -2.084012220e-03 -8.879108581e-03 -1.202707096e-02 4.20 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