# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Cu2Fe # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 -5.413983620e+02 0.94 -5.034502154e+02 0.96 -4.672976161e+02 0.98 -4.352107852e+02 1.00 -4.072591977e+02 1.02 -3.829893670e+02 1.04 -3.597758934e+02 1.06 -3.374842730e+02 1.08 -3.166314740e+02 1.10 -2.970025316e+02 1.12 -2.778831158e+02 1.14 -2.588273684e+02 1.16 -2.399300351e+02 1.18 -2.216698625e+02 1.20 -2.052313504e+02 1.22 -1.910743551e+02 1.24 -1.787454635e+02 1.26 -1.673560873e+02 1.28 -1.574068429e+02 1.30 -1.479658230e+02 1.32 -1.390070926e+02 1.34 -1.303498405e+02 1.36 -1.223532007e+02 1.38 -1.150550067e+02 1.40 -1.087105096e+02 1.42 -1.026120038e+02 1.44 -9.639933276e+01 1.46 -9.032569427e+01 1.48 -8.407555473e+01 1.50 -7.792782178e+01 1.52 -7.198609581e+01 1.54 -6.616376949e+01 1.56 -6.022856903e+01 1.58 -5.405583443e+01 1.60 -4.735491666e+01 1.62 -4.020690787e+01 1.64 -3.294819885e+01 1.66 -2.613719292e+01 1.68 -2.017233391e+01 1.70 -1.485066975e+01 1.72 -9.917327174e+00 1.74 -5.542343182e+00 1.76 -2.372059768e+00 1.78 -4.396297265e-01 1.80 6.299004035e-01 1.82 1.146952366e+00 1.84 1.322087058e+00 1.86 1.304717602e+00 1.88 1.169881708e+00 1.90 9.543050235e-01 1.92 6.958830326e-01 1.94 4.297366069e-01 1.96 1.669532921e-01 1.98 -9.427102693e-02 2.00 -3.597158207e-01 2.02 -6.293923939e-01 2.04 -8.936037900e-01 2.06 -1.152297054e+00 2.08 -1.402214795e+00 2.10 -1.639833830e+00 2.12 -1.861491838e+00 2.14 -2.080837843e+00 2.16 -2.273883113e+00 2.18 -2.445346913e+00 2.20 -2.592494657e+00 2.22 -2.714540408e+00 2.24 -2.813896061e+00 2.26 -2.894084446e+00 2.28 -2.958180008e+00 2.30 -3.008349080e+00 2.32 -3.045829014e+00 2.34 -3.080404580e+00 2.36 -3.101800457e+00 2.38 -3.115185257e+00 2.40 -3.133628854e+00 2.42 -3.141530113e+00 2.44 -3.146137550e+00 2.46 -3.148232567e+00 2.48 -3.148446687e+00 2.50 -3.147284889e+00 2.52 -3.144878953e+00 2.54 -3.140911965e+00 2.56 -3.134991158e+00 2.58 -3.126477612e+00 2.60 -3.117872674e+00 2.62 -3.105645701e+00 2.64 -3.091515173e+00 2.66 -3.075752198e+00 2.68 -3.058281184e+00 2.70 -3.038766009e+00 2.72 -3.016213438e+00 2.74 -2.989275057e+00 2.76 -2.957089087e+00 2.78 -2.918852250e+00 2.80 -2.873641794e+00 2.82 -2.821057840e+00 2.84 -2.761592088e+00 2.86 -2.697156735e+00 2.88 -2.630776180e+00 2.90 -2.565335737e+00 2.92 -2.502888902e+00 2.94 -2.443730899e+00 2.96 -2.385316150e+00 2.98 -2.323899382e+00 3.00 -2.258622469e+00 3.02 -2.187165857e+00 3.04 -2.100394497e+00 3.06 -1.997388196e+00 3.08 -1.873698275e+00 3.10 -1.723971950e+00 3.12 -1.541851203e+00 3.14 -1.365660612e+00 3.16 -1.145452828e+00 3.18 -9.133664754e-01 3.20 -6.802516948e-01 3.22 -4.551624242e-01 3.24 -2.458047246e-01 3.26 -5.817653846e-02 3.28 1.039067772e-01 3.30 2.392405339e-01 3.32 3.493326231e-01 3.34 4.379533750e-01 3.36 5.100893740e-01 3.38 5.707518157e-01 3.40 6.241237381e-01 3.42 6.732014615e-01 3.44 7.197317780e-01 3.46 7.645451691e-01 3.48 8.079804952e-01 3.50 8.502217349e-01 3.52 8.914980079e-01 3.54 9.321577399e-01 3.56 9.726516785e-01 3.58 1.013457913e+00 3.60 1.055020040e+00 3.62 1.097741168e+00 3.64 1.141987824e+00 3.66 1.188081323e+00 3.68 1.219914303e+00 3.70 1.261287133e+00 3.72 1.302374806e+00 3.74 1.343033942e+00 3.76 1.383117222e+00 3.78 1.422469241e+00 3.80 1.460919526e+00 3.82 1.498272202e+00 3.84 1.534292341e+00 3.86 1.568698143e+00 3.88 1.601222729e+00 3.90 1.631595068e+00 3.92 1.659213873e+00 3.94 1.681822533e+00 3.96 1.697165829e+00 3.98 1.703669368e+00 4.00 1.700355489e+00 4.02 1.686764268e+00 4.04 1.662877212e+00 4.06 1.629043843e+00 4.08 1.585911583e+00 4.10 1.534358066e+00 4.12 1.475426692e+00 4.14 1.410269297e+00 4.16 1.340089501e+00 4.18 1.266080564e+00 4.20 1.189372480e+00 4.22 1.110983120e+00 4.24 1.031770018e+00 4.26 9.523875816e-01 4.28 8.732477602e-01 4.30 7.944877132e-01 4.32 7.159442256e-01 4.34 6.371375797e-01 4.36 5.572683617e-01 4.38 4.752300764e-01 4.40 3.896450164e-01 4.42 2.989236921e-01 4.44 2.013608095e-01 4.46 9.524508859e-02 4.48 -7.780876632e-03 4.50 -4.562975307e-02 4.52 4.856239404e-02 4.54 3.320479836e-01 4.56 8.522906932e-01 4.58 1.647045571e+00 4.60 2.744142558e+00 4.62 4.161198058e+00 4.64 5.905116448e+00 4.66 7.970876953e+00 4.68 1.034280600e+01 4.70 1.299554886e+01 4.72 1.589456575e+01 4.74 1.899681485e+01 4.76 2.225152775e+01 4.78 2.560109224e+01 4.80 2.898218654e+01 4.82 3.232696834e+01 4.84 3.556438725e+01 4.86 3.862171214e+01 4.88 4.142608268e+01 4.90 4.390629015e+01 4.92 4.599458661e+01 4.94 4.762868477e+01 4.96 4.875380486e+01 4.98 4.932477139e+01 5.00 4.930824747e+01 5.02 4.868474338e+01 5.04 4.745067724e+01 5.06 4.562010547e+01 5.08 4.322602482e+01 5.10 4.032121337e+01 5.12 3.697813358e+01 5.14 3.328791221e+01 5.16 2.935793605e+01 5.18 2.530811157e+01 5.20 2.125876511e+01 5.22 1.734940849e+01 5.24 1.370290416e+01 5.26 1.042706393e+01 5.28 7.599229041e+00 5.30 5.261458356e+00 5.32 3.419223531e+00 5.34 2.044123259e+00 5.36 1.080519063e+00 5.38 4.551553379e-01 5.40 8.806778942e-02 5.42 -9.726981964e-02 5.44 -1.663464593e-01 5.46 -1.695832326e-01 5.48 -1.418332340e-01 5.50 -1.045027112e-01 5.52 -6.896692134e-02 5.54 -4.006819303e-02 5.56 -1.893692433e-02 5.58 -4.915232459e-03 5.60 3.338100351e-03 5.62 7.293940107e-03 5.64 8.311320982e-03 5.66 7.539438783e-03 5.68 5.885076364e-03 5.70 4.010391583e-03 5.72 2.345458239e-03 5.74 1.116371754e-03 5.76 3.802691604e-04 5.78 6.288138168e-05 5.80 2.376435315e-07 5.82 -2.022038640e-05 5.84 -2.255465098e-04 5.86 -8.426377644e-04 5.88 -2.098532676e-03 5.90 -4.218743150e-03 5.92 -7.427303829e-03 5.94 -1.194251003e-02 5.96 -1.797313247e-02 5.98 -2.570926362e-02 6.00 -1.681569957e-02