# 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 = C3Fe # 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 2024-11-27 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 1.257021791e+03 nan nan 0.74 1.152065363e+03 nan nan 0.76 1.055310752e+03 nan nan 0.78 9.661585566e+02 1.128989490e+03 nan 0.80 8.840498016e+02 1.040935670e+03 nan 0.82 8.084634828e+02 9.593304053e+02 1.195103982e+03 0.84 7.389142374e+02 8.837278987e+02 1.104395185e+03 0.86 6.749501423e+02 8.137113736e+02 1.020134673e+03 0.88 6.161506299e+02 7.488912986e+02 9.418906223e+02 0.90 5.621245189e+02 6.889037143e+02 8.692584427e+02 0.92 5.125081519e+02 6.334086569e+02 8.018591548e+02 0.94 4.669636375e+02 5.820886756e+02 7.393378611e+02 0.96 4.251771898e+02 5.346474353e+02 6.813623054e+02 0.98 3.868575619e+02 4.908084018e+02 6.276215137e+02 1.00 3.517345687e+02 4.503136037e+02 5.778245135e+02 1.02 3.195576948e+02 4.129224670e+02 5.316991266e+02 1.04 2.900947828e+02 3.784107175e+02 4.889908305e+02 1.06 2.631307997e+02 3.465693491e+02 4.494616859e+02 1.08 2.384666753e+02 3.172036512e+02 4.128893242e+02 1.10 2.159182114e+02 2.901322949e+02 3.790659950e+02 1.12 1.953150568e+02 2.651864729e+02 3.477976663e+02 1.14 1.764997451e+02 2.422090909e+02 3.189031784e+02 1.16 1.593267923e+02 2.210540065e+02 2.922134450e+02 1.18 1.436618514e+02 2.015853152e+02 2.675707011e+02 1.20 1.293809196e+02 1.836766784e+02 2.448277950e+02 1.22 1.163695980e+02 1.672106925e+02 2.238475205e+02 1.24 1.045223973e+02 1.520782964e+02 2.045019889e+02 1.26 9.374209059e+01 1.381782156e+02 1.866720370e+02 1.28 8.393910790e+01 1.254164401e+02 1.702466709e+02 1.30 7.503097188e+01 1.137057351e+02 1.551225416e+02 1.32 6.694177105e+01 1.029651823e+02 1.412034525e+02 1.34 5.960166931e+01 9.311974914e+01 1.283998961e+02 1.36 5.294644887e+01 8.409988664e+01 1.166286183e+02 1.38 4.691708511e+01 7.584115151e+01 1.058122092e+02 1.40 4.145935110e+01 6.828385314e+01 9.587871827e+01 1.42 3.652345001e+01 6.137272314e+01 8.676129368e+01 1.44 3.206367377e+01 5.505660626e+01 7.839784312e+01 1.46 2.803808615e+01 4.928817142e+01 7.073071582e+01 1.48 2.440822879e+01 4.402364181e+01 6.370640421e+01 1.50 2.113884866e+01 3.922254262e+01 5.727526422e+01 1.52 1.819764550e+01 3.484746570e+01 5.139125311e+01 1.54 1.555503795e+01 3.086384979e+01 4.601168385e+01 1.56 1.318394707e+01 2.723977561e+01 4.109699513e+01 1.58 1.105959616e+01 2.394577476e+01 3.661053598e+01 1.60 9.159325539e+00 2.095465158e+01 3.251836431e+01 1.62 7.462421526e+00 1.824131728e+01 2.878905845e+01 1.64 5.949958409e+00 1.578263536e+01 2.539354089e+01 1.66 4.604652573e+00 1.355727782e+01 2.230491361e+01 1.68 3.410727909e+00 1.154559128e+01 1.949830420e+01 1.70 2.353791678e+00 9.729472534e+00 1.695072216e+01 1.72 1.420720081e+00 8.092252794e+00 1.464092479e+01 1.74 5.995528255e-01 6.618590126e+00 1.254929195e+01 1.76 -1.206039873e-01 5.294369530e+00 1.065770939e+01 1.78 -7.496672514e-01 4.106610148e+00 8.949459844e+00 1.80 -1.296659113e+00 3.043379118e+00 7.409121554e+00 1.82 -1.769782631e+00 2.093711647e+00 6.022473773e+00 1.84 -2.176491334e+00 1.247535864e+00 4.776408705e+00 1.86 -2.523553132e+00 4.955652861e-01 3.658849549e+00 1.88 -2.817109042e+00 -1.707139376e-01 2.658674224e+00 1.90 -3.062727087e+00 -7.588928242e-01 1.765644408e+00 1.92 -3.265451777e+00 -1.276225259e+00 9.703395576e-01 1.94 -3.429849494e+00 -1.729248223e+00 2.640955681e-01 1.96 -3.560382091e+00 -2.123948461e+00 -3.610522259e-01 1.98 -3.665108372e+00 -2.465805838e+00 -9.124219957e-01 2.00 -3.744912613e+00 -2.759833428e+00 -1.396734584e+00 2.02 -3.793073447e+00 -3.010614590e+00 -1.820159140e+00 2.04 -3.819901314e+00 -3.222337224e+00 -2.188433393e+00 2.06 -3.827639088e+00 -3.398825416e+00 -2.507671962e+00 2.08 -3.818550428e+00 -3.543568664e+00 -2.782298678e+00 2.10 -3.795222525e+00 -3.659748860e+00 -3.014134365e+00 2.12 -3.758994182e+00 -3.750265179e+00 -3.209037575e+00 2.14 -3.711446354e+00 -3.817757047e+00 -3.370656059e+00 2.16 -3.653987602e+00 -3.864624321e+00 -3.502324781e+00 2.18 -3.587869615e+00 -3.893030142e+00 -3.607090750e+00 2.20 -3.514201366e+00 -3.904934118e+00 -3.687735996e+00 2.22 -3.433962020e+00 -3.902228658e+00 -3.746798826e+00 2.24 -3.348012714e+00 -3.886491492e+00 -3.786593470e+00 2.26 -3.257107303e+00 -3.859187906e+00 -3.809228245e+00 2.28 -3.161902198e+00 -3.821647085e+00 -3.816622338e+00 2.30 -3.062965371e+00 -3.775067690e+00 -3.810521305e+00 2.32 -2.960784652e+00 -3.720528762e+00 -3.792511382e+00 2.34 -2.855775400e+00 -3.658999735e+00 -3.764032694e+00 2.36 -2.748287662e+00 -3.591349639e+00 -3.726391440e+00 2.38 -2.638612923e+00 -3.518355560e+00 -3.680771134e+00 2.40 -2.526990569e+00 -3.440710408e+00 -3.628242964e+00 2.42 -2.413614167e+00 -3.359030073e+00 -3.569775340e+00 2.44 -2.298637718e+00 -3.273860008e+00 -3.506242691e+00 2.46 -2.182182004e+00 -3.185681305e+00 -3.438433565e+00 2.48 -2.064341193e+00 -3.094916317e+00 -3.367057624e+00 2.50 -1.945189849e+00 -3.001933880e+00 -3.292496369e+00 2.52 -1.824790521e+00 -2.907054186e+00 -3.213643307e+00 2.54 -1.703202053e+00 -2.810553368e+00 -3.130262897e+00 2.56 -1.580488746e+00 -2.712667854e+00 -3.049876034e+00 2.58 -1.456730467e+00 -2.613598538e+00 -2.969149918e+00 2.60 -1.332033707e+00 -2.513514839e+00 -2.887822170e+00 2.62 -1.206543508e+00 -2.412558715e+00 -2.806217360e+00 2.64 -1.080455997e+00 -2.310848682e+00 -2.724623263e+00 2.66 -9.540310749e-01 -2.208483917e+00 -2.643294315e+00 2.68 -8.276045671e-01 -2.105548502e+00 -2.562454791e+00 2.70 -7.015988465e-01 -2.002115885e+00 -2.482301703e+00 2.72 -5.765306732e-01 -1.898253592e+00 -2.403007464e+00 2.74 -4.530147552e-01 -1.794028248e+00 -2.324722314e+00 2.76 -3.317614227e-01 -1.689510913e+00 -2.247576544e+00 2.78 -2.135668858e-01 -1.584782733e+00 -2.171682525e+00 2.80 -9.929489810e-02 -1.479940837e+00 -2.097136559e+00 2.82 1.015067408e-02 -1.375104375e+00 -2.024020572e+00 2.84 1.138618850e-01 -1.270420509e+00 -1.952403651e+00 2.86 2.109695645e-01 -1.166070104e+00 -1.882343450e+00 2.88 3.001014218e-01 -1.062272753e+00 -1.813887460e+00 2.90 3.727007024e-01 -9.592907202e-01 -1.747074175e+00 2.92 3.949410309e-01 -8.574312832e-01 -1.681934141e+00 2.94 3.800367270e-01 -7.570469416e-01 -1.618490911e+00 2.96 4.403656398e-01 -6.585329613e-01 -1.556761914e+00 2.98 4.913832526e-01 -5.623218071e-01 -1.496759231e+00 3.00 5.336460501e-01 -4.688741830e-01 -1.438490306e+00 3.02 5.679008630e-01 -3.786666497e-01 -1.381958578e+00 3.04 5.950257394e-01 -2.921987143e-01 -1.327164058e+00 3.06 6.159676628e-01 -2.123605657e-01 -1.274103841e+00 3.08 6.316837526e-01 -1.506428694e-01 -1.222772562e+00 3.10 6.430911754e-01 -1.082413601e-01 -1.173162810e+00 3.12 6.510290898e-01 -5.041519112e-02 -1.125265490e+00 3.14 6.560742834e-01 6.136842315e-03 -1.079070142e+00 3.16 6.448168774e-01 5.710647554e-02 -1.034565226e+00 3.18 5.488932566e-01 1.026279038e-01 -9.917383682e-01 3.20 -7.352264502e-01 1.429208558e-01 -9.505765679e-01 3.22 -3.889534393e-01 1.782789367e-01 -9.110663819e-01 3.24 -3.721689832e-01 2.090547449e-01 -8.731940713e-01 3.26 -3.560576692e-01 2.356430118e-01 -8.369457227e-01 3.28 -3.405962068e-01 2.584630832e-01 -8.023073396e-01 3.30 -3.257618193e-01 2.779419974e-01 -7.692649070e-01 3.32 -3.115322592e-01 2.944992251e-01 -7.378044268e-01 3.34 -2.978858202e-01 3.085338745e-01 -7.079119243e-01 3.36 -2.848013465e-01 3.204148562e-01 -6.795734243e-01 3.38 -2.722582391e-01 3.304742007e-01 -6.527748928e-01 3.40 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