# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Lee-B-J--Fe-C # implementation = 2006--Lee-B-J--Fe-C--LAMMPS--ipr1 # composition = CFe3 # 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 8.507864721e+02 nan nan 0.74 7.834180621e+02 nan nan 0.76 7.211130054e+02 nan nan 0.78 6.635018945e+02 8.731475727e+02 nan 0.80 6.102421191e+02 8.080780701e+02 nan 0.82 5.610158685e+02 7.476507526e+02 8.851176405e+02 0.84 5.155282905e+02 6.915421387e+02 8.204325153e+02 0.86 4.735057941e+02 6.394510916e+02 7.602542805e+02 0.88 4.346944861e+02 5.910972708e+02 7.042789215e+02 0.90 3.988587295e+02 5.462196919e+02 6.522224106e+02 0.92 3.657798125e+02 5.045753853e+02 6.038194216e+02 0.94 3.352547221e+02 4.659381487e+02 5.588221250e+02 0.96 3.070950098e+02 4.300973873e+02 5.169990603e+02 0.98 2.811257451e+02 3.968570338e+02 4.781340789e+02 1.00 2.571845470e+02 3.660345456e+02 4.420253539e+02 1.02 2.351206887e+02 3.374599712e+02 4.084844530e+02 1.04 2.147942681e+02 3.109750823e+02 3.773354700e+02 1.06 1.960754407e+02 2.864325670e+02 3.484142117e+02 1.08 1.788437072e+02 2.636952793e+02 3.215674359e+02 1.10 1.629872537e+02 2.426355407e+02 2.966521390e+02 1.12 1.484023395e+02 2.231344909e+02 2.735348879e+02 1.14 1.349927280e+02 2.050814838e+02 2.520911953e+02 1.16 1.226691588e+02 1.883735250e+02 2.322049347e+02 1.18 1.113488569e+02 1.729147486e+02 2.137677926e+02 1.20 1.009550760e+02 1.586159300e+02 1.966787563e+02 1.22 9.141667459e+01 1.453940323e+02 1.808436341e+02 1.24 8.266772079e+01 1.331717842e+02 1.661746065e+02 1.26 7.464712503e+01 1.218772862e+02 1.525898066e+02 1.28 6.729829816e+01 1.114436442e+02 1.400129267e+02 1.30 6.056883307e+01 1.018086282e+02 1.283728514e+02 1.32 5.441020830e+01 9.291435371e+01 1.176033133e+02 1.34 4.877751214e+01 8.470698555e+01 1.076425718e+02 1.36 4.362918562e+01 7.713646098e+01 9.843311199e+01 1.38 3.892678326e+01 7.015623208e+01 8.992136396e+01 1.40 3.463475029e+01 6.372302540e+01 8.205743949e+01 1.42 3.072021514e+01 5.779661786e+01 7.479488629e+01 1.44 2.715279637e+01 5.233962772e+01 6.809045823e+01 1.46 2.390442284e+01 4.731731973e+01 6.190390050e+01 1.48 2.094916634e+01 4.269742335e+01 5.619774878e+01 1.50 1.826308585e+01 3.844996321e+01 5.093714162e+01 1.52 1.582408262e+01 3.454710107e+01 4.608964509e+01 1.54 1.361176529e+01 3.096298830e+01 4.162508895e+01 1.56 1.160732456e+01 2.767362844e+01 3.751541355e+01 1.58 9.793416479e+00 2.465674894e+01 3.373452686e+01 1.60 8.154054079e+00 2.189168154e+01 3.025817091e+01 1.62 6.674506570e+00 1.935925082e+01 2.706379709e+01 1.64 5.341205693e+00 1.704167019e+01 2.413044960e+01 1.66 4.141658721e+00 1.492244498e+01 2.143865675e+01 1.68 3.064367663e+00 1.298628204e+01 1.897032940e+01 1.70 2.098754238e+00 1.121900556e+01 1.670866616e+01 1.72 1.235090239e+00 9.607478504e+00 1.463806496e+01 1.74 4.644329206e-01 8.139529492e+00 1.274404044e+01 1.76 -2.214354447e-01 6.803884611e+00 1.101314694e+01 1.78 -8.300946955e-01 5.590103897e+00 9.432906575e+00 1.80 -1.368500146e+00 4.488522179e+00 7.991742218e+00 1.82 -1.842845609e+00 3.490193966e+00 6.678914912e+00 1.84 -2.259069207e+00 2.586840927e+00 5.484465539e+00 1.86 -2.622517361e+00 1.770758099e+00 4.399160414e+00 1.88 -2.938089063e+00 1.034831582e+00 3.414440560e+00 1.90 -3.210269830e+00 3.727405137e-01 2.522374411e+00 1.92 -3.443163740e+00 -2.217069839e-01 1.715613732e+00 1.94 -3.640536878e+00 -7.541001594e-01 9.873525326e-01 1.96 -3.806100020e+00 -1.229601296e+00 3.312887818e-01 1.98 -3.946612825e+00 -1.652976733e+00 -2.584112662e-01 2.00 -4.062812858e+00 -2.028625710e+00 -7.871463037e-01 2.02 -4.149205805e+00 -2.360607189e+00 -1.259910924e+00 2.04 -4.215656447e+00 -2.652664780e+00 -1.681394044e+00 2.06 -4.276857270e+00 -2.908249911e+00 -2.056695025e+00 2.08 -4.328567242e+00 -3.130543353e+00 -2.389470016e+00 2.10 -4.339838981e+00 -3.322475216e+00 -2.681090008e+00 2.12 -4.337902478e+00 -3.486743526e+00 -2.936598744e+00 2.14 -4.324222189e+00 -3.625831463e+00 -3.159106446e+00 2.16 -4.300126605e+00 -3.742466360e+00 -3.351483714e+00 2.18 -4.266819549e+00 -3.846348401e+00 -3.516378966e+00 2.20 -4.225390583e+00 -3.945620655e+00 -3.656234650e+00 2.22 -4.176824584e+00 -4.004758629e+00 -3.773302332e+00 2.24 -4.122010563e+00 -4.046248848e+00 -3.869656710e+00 2.26 -4.061749771e+00 -4.073962091e+00 -3.947208649e+00 2.28 -3.996763160e+00 -4.089251163e+00 -4.007717294e+00 2.30 -3.927698246e+00 -4.093355206e+00 -4.052801324e+00 2.32 -3.855135418e+00 -4.087408343e+00 -4.083949410e+00 2.34 -3.779593747e+00 -4.072447690e+00 -4.102529924e+00 2.36 -3.701536332e+00 -4.049420771e+00 -4.109799960e+00 2.38 -3.621375228e+00 -4.019192385e+00 -4.106913708e+00 2.40 -3.539475991e+00 -3.982550965e+00 -4.094930227e+00 2.42 -3.456161879e+00 -3.940214460e+00 -4.074820656e+00 2.44 -3.371717750e+00 -3.892835783e+00 -4.047474912e+00 2.46 -3.286393683e+00 -3.841007845e+00 -4.013707895e+00 2.48 -3.200408366e+00 -3.785268223e+00 -3.974267986e+00 2.50 -3.113952277e+00 -3.726103482e+00 -3.931255248e+00 2.52 -3.027190693e+00 -3.663953169e+00 -3.893474830e+00 2.54 -2.940266571e+00 -3.599213533e+00 -3.862545659e+00 2.56 -2.853303308e+00 -3.532240970e+00 -3.806041996e+00 2.58 -2.766407438e+00 -3.463355234e+00 -3.744089795e+00 2.60 -2.679671281e+00 -3.392842433e+00 -3.680002614e+00 2.62 -2.593175565e+00 -3.320957840e+00 -3.614152977e+00 2.64 -2.506992065e+00 -3.247928543e+00 -3.546878648e+00 2.66 -2.421186249e+00 -3.173955947e+00 -3.478485417e+00 2.68 -2.335819959e+00 -3.099218181e+00 -3.409249697e+00 2.70 -2.250954116e+00 -3.023872402e+00 -3.339420905e+00 2.72 -2.166651433e+00 -2.948057055e+00 -3.269223677e+00 2.74 -2.082979098e+00 -2.871894087e+00 -3.198859914e+00 2.76 -2.000011379e+00 -2.795491162e+00 -3.128510663e+00 2.78 -1.917832063e+00 -2.718943886e+00 -3.058337867e+00 2.80 -1.836536619e+00 -2.642338069e+00 -2.988485974e+00 2.82 -1.756233969e+00 -2.565752043e+00 -2.919083418e+00 2.84 -1.677047701e+00 -2.489259033e+00 -2.850243999e+00 2.86 -1.599116024e+00 -2.412929592e+00 -2.782068139e+00 2.88 -1.517976809e+00 -2.336834077e+00 -2.714644051e+00 2.90 -1.396196813e+00 -2.261045129e+00 -2.648048816e+00 2.92 -1.207780009e+00 -2.185640118e+00 -2.582349366e+00 2.94 -1.009786763e+00 -2.110703448e+00 -2.517603400e+00 2.96 -9.811776373e-01 -2.036328646e+00 -2.453860222e+00 2.98 -9.533675252e-01 -1.962620080e+00 -2.391161508e+00 3.00 -9.262756025e-01 -1.889694171e+00 -2.329542019e+00 3.02 -8.998220826e-01 -1.817679926e+00 -2.269030252e+00 3.04 -8.739297211e-01 -1.746673057e+00 -2.209649034e+00 3.06 -8.485254070e-01 -1.671928860e+00 -2.151416076e+00 3.08 -8.235417594e-01 -1.568297910e+00 -2.094344476e+00 3.10 -7.989186254e-01 -1.411211684e+00 -2.038443178e+00 3.12 -7.746043674e-01 -1.305550380e+00 -1.983717397e+00 3.14 -7.506460240e-01 -1.260930875e+00 -1.930169006e+00 3.16 -7.347049747e-01 -1.218406963e+00 -1.877796892e+00 3.18 -7.568127748e-01 -1.177794500e+00 -1.826597277e+00 3.20 -7.959582981e-01 -1.138918740e+00 -1.776564018e+00 3.22 -6.586695754e-01 -1.101618845e+00 -1.727688873e+00 3.24 -6.446589763e-01 -1.065750669e+00 -1.679961753e+00 3.26 -6.308605171e-01 -1.031187973e+00 -1.633370942e+00 3.28 -6.172787668e-01 -9.978223085e-01 -1.587903301e+00 3.30 -6.039171488e-01 -9.655618801e-01 -1.543544462e+00 3.32 -5.907780916e-01 -9.343297279e-01 -1.500278986e+00 3.34 -5.778631715e-01 -9.040615325e-01 -1.458090527e+00 3.36 -5.651732440e-01 -8.747033196e-01 -1.416961961e+00 3.38 -5.527085591e-01 -8.462092709e-01 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