# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = CFe2Ti # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 4.415125875e+02 4.415125875e+02 0.98 4.102305168e+02 4.102305168e+02 1.00 3.810179589e+02 3.810179589e+02 1.02 3.537433389e+02 3.537433389e+02 1.04 3.282832357e+02 3.282832357e+02 1.06 3.045218885e+02 3.045218885e+02 1.08 2.823507308e+02 2.823507308e+02 1.10 2.616679525e+02 2.616679525e+02 1.12 2.423780865e+02 2.423780865e+02 1.14 2.243916205e+02 2.243916205e+02 1.16 2.076246317e+02 2.076246317e+02 1.18 1.919984433e+02 1.919984433e+02 1.20 1.774393016e+02 1.774393016e+02 1.22 1.638780730e+02 1.638780730e+02 1.24 1.512499595e+02 1.512499595e+02 1.26 1.394942309e+02 1.394942309e+02 1.28 1.285539745e+02 1.285539745e+02 1.30 1.183758591e+02 1.183758591e+02 1.32 1.089099142e+02 1.089099142e+02 1.34 1.001093224e+02 1.001093224e+02 1.36 9.193022528e+01 9.193022528e+01 1.38 8.433154007e+01 8.433154007e+01 1.40 7.727478864e+01 7.727478864e+01 1.42 7.072393647e+01 7.072393647e+01 1.44 6.464524171e+01 6.464524171e+01 1.46 5.900711347e+01 5.900711347e+01 1.48 5.377997873e+01 5.377997873e+01 1.50 4.893615744e+01 4.893615744e+01 1.52 4.444974528e+01 4.444974528e+01 1.54 4.029650358e+01 4.029650358e+01 1.56 3.645375596e+01 3.645375596e+01 1.58 3.290029117e+01 3.290029117e+01 1.60 2.961627199e+01 2.961627199e+01 1.62 2.658314957e+01 2.658314957e+01 1.64 2.378358309e+01 2.378358309e+01 1.66 2.120136417e+01 2.120136417e+01 1.68 1.882134596e+01 1.882134596e+01 1.70 1.662937656e+01 1.662937656e+01 1.72 1.461223640e+01 1.461223640e+01 1.74 1.275757954e+01 1.275757954e+01 1.76 1.105387849e+01 1.105387849e+01 1.78 9.490372361e+00 9.490372361e+00 1.80 8.057018244e+00 8.057018244e+00 1.82 6.744445539e+00 6.744445539e+00 1.84 5.543913073e+00 5.543913073e+00 1.86 4.447268844e+00 4.447268844e+00 1.88 3.446912237e+00 3.446912237e+00 1.90 2.535758577e+00 2.535758577e+00 1.92 1.707205869e+00 1.707205869e+00 1.94 9.551035757e-01 9.551035757e-01 1.96 2.737233412e-01 2.737233412e-01 1.98 -3.422684748e-01 -3.422684748e-01 2.00 -8.978365452e-01 -8.978365452e-01 2.02 -1.397600714e+00 -1.397600714e+00 2.04 -1.845858640e+00 -1.845858640e+00 2.06 -2.246607013e+00 -2.246607013e+00 2.08 -2.603561429e+00 -2.603561429e+00 2.10 -2.920175022e+00 -2.920175022e+00 2.12 -3.199655904e+00 -3.199655904e+00 2.14 -3.444983514e+00 -3.444983514e+00 2.16 -3.658923921e+00 -3.658923921e+00 2.18 -3.844044145e+00 -3.844044145e+00 2.20 -4.002725569e+00 -4.002725569e+00 2.22 -4.137176483e+00 -4.137176483e+00 2.24 -4.249443831e+00 -4.249443831e+00 2.26 -4.341424189e+00 -4.341424189e+00 2.28 -4.414874041e+00 -4.414874041e+00 2.30 -4.471419378e+00 -4.471419378e+00 2.32 -4.512564680e+00 -4.512564680e+00 2.34 -4.539701309e+00 -4.539701309e+00 2.36 -4.554115354e+00 -4.554115354e+00 2.38 -4.556994954e+00 -4.556994954e+00 2.40 -4.549437147e+00 -4.549437147e+00 2.42 -4.532454258e+00 -4.532454258e+00 2.44 -4.506979878e+00 -4.506979878e+00 2.46 -4.473874429e+00 -4.473874429e+00 2.48 -4.433930369e+00 -4.433930369e+00 2.50 -4.387877049e+00 -4.387877049e+00 2.52 -4.336385242e+00 -4.336385242e+00 2.54 -4.280071370e+00 -4.280071370e+00 2.56 -4.219501451e+00 -4.219501451e+00 2.58 -4.155194770e+00 -4.155194770e+00 2.60 -4.087627317e+00 -4.087627317e+00 2.62 -4.017234977e+00 -4.017234977e+00 2.64 -3.944416521e+00 -3.944416521e+00 2.66 -3.869536380e+00 -3.869536380e+00 2.68 -3.792927237e+00 -3.792927237e+00 2.70 -3.714892447e+00 -3.714892447e+00 2.72 -3.635708285e+00 -3.635708285e+00 2.74 -3.555626045e+00 -3.555626045e+00 2.76 -3.474873996e+00 -3.474873996e+00 2.78 -3.393659205e+00 -3.393659205e+00 2.80 -3.312169233e+00 -3.312169233e+00 2.82 -3.230573719e+00 -3.230573719e+00 2.84 -3.149025852e+00 -3.149025852e+00 2.86 -3.067663745e+00 -3.067663745e+00 2.88 -2.986611709e+00 -2.986611709e+00 2.90 -2.905986536e+00 -2.905986536e+00 2.92 -2.825929858e+00 -2.825929858e+00 2.94 -2.746510993e+00 -2.746510993e+00 2.96 -2.667695729e+00 -2.667695729e+00 2.98 -2.589644758e+00 -2.589644758e+00 3.00 -2.512421775e+00 -2.512421775e+00 3.02 -2.436083434e+00 -2.436083434e+00 3.04 -2.360680045e+00 -2.360680045e+00 3.06 -2.286256227e+00 -2.286256227e+00 3.08 -2.212851498e+00 -2.212851498e+00 3.10 -2.140500825e+00 -2.140500825e+00 3.12 -2.069235119e+00 -2.069235119e+00 3.14 -1.999081685e+00 -1.999081685e+00 3.16 -1.930064633e+00 -1.930064633e+00 3.18 -1.862205237e+00 -1.862205237e+00 3.20 -1.795522261e+00 -1.795522261e+00 3.22 -1.730032243e+00 -1.730032243e+00 3.24 -1.665749738e+00 -1.665749738e+00 3.26 -1.602687532e+00 -1.602687532e+00 3.28 -1.540856811e+00 -1.540856811e+00 3.30 -1.480267308e+00 -1.480267308e+00 3.32 -1.420927407e+00 -1.420927407e+00 3.34 -1.362844233e+00 -1.362844233e+00 3.36 -1.306023699e+00 -1.306023699e+00 3.38 -1.250470544e+00 -1.250470544e+00 3.40 -1.196188338e+00 -1.196188338e+00 3.42 -1.143179474e+00 -1.143179474e+00 3.44 -1.091445148e+00 -1.091445148e+00 3.46 -1.040985316e+00 -1.040985316e+00 3.48 -9.917986583e-01 -9.917986583e-01 3.50 -9.438825222e-01 -9.438825222e-01 3.52 -8.972328763e-01 -8.972328763e-01 3.54 -8.518442605e-01 -8.518442605e-01 3.56 -8.077097430e-01 -8.077097430e-01 3.58 -7.648208879e-01 -7.648208879e-01 3.60 -7.231677331e-01 -7.231677331e-01 3.62 -6.827387858e-01 -6.827387858e-01 3.64 -6.435210351e-01 -6.435210351e-01 3.66 -6.054999855e-01 -6.054999855e-01 3.68 -5.686597130e-01 -5.686597130e-01 3.70 -5.329829466e-01 -5.329829466e-01 3.72 -4.984511739e-01 -4.984511739e-01 3.74 -4.650447746e-01 -4.650447746e-01 3.76 -4.327431790e-01 -4.327431790e-01 3.78 -4.015250540e-01 -4.015250540e-01 3.80 -3.713685134e-01 -3.713685134e-01 3.82 -3.422513518e-01 -3.422513518e-01 3.84 -3.141512986e-01 -3.141512986e-01 3.86 -2.870462896e-01 -2.870462896e-01 3.88 -2.609147495e-01 -2.609147495e-01 3.90 -2.357358803e-01 -2.357358803e-01 3.92 -2.114899463e-01 -2.114899463e-01 3.94 -1.881585459e-01 -1.881585459e-01 3.96 -1.657248580e-01 -1.657248580e-01 3.98 -1.441738472e-01 -1.441738472e-01 4.00 -1.234924136e-01 -1.234924136e-01 4.02 -1.036694659e-01 -1.036694659e-01 4.04 -8.469590149e-02 -8.469590149e-02 4.06 -6.656447459e-02 -6.656447459e-02 4.08 -4.930472893e-02 -4.930472893e-02 4.10 -3.587013377e-02 -3.587013377e-02 4.12 -3.818579550e-02 -3.818579550e-02 4.14 -5.131856805e-02 -5.131856805e-02 4.16 -3.492260787e-02 -3.492260787e-02 4.18 -2.256917434e-02 -2.256917434e-02 4.20 -1.088405143e-02 -1.088405143e-02 4.22 1.375338713e-04 1.375338713e-04 4.24 1.050413975e-02 1.050413975e-02 4.26 2.022859453e-02 2.022859453e-02 4.28 2.932823520e-02 2.932823520e-02 4.30 3.782486521e-02 3.782486521e-02 4.32 4.574442459e-02 4.574442459e-02 4.34 5.311639475e-02 5.311639475e-02 4.36 5.997298793e-02 5.997298793e-02 4.38 6.634819233e-02 6.634819233e-02 4.40 7.227675643e-02 7.227675643e-02 4.42 7.779319697e-02 7.779319697e-02 4.44 8.293090550e-02 8.293090550e-02 4.46 8.772141129e-02 8.772141129e-02 4.48 9.219383653e-02 9.219383653e-02 4.50 9.637455664e-02 9.637455664e-02 4.52 1.002870577e-01 1.002870577e-01 4.54 1.039519658e-01 1.039519658e-01 4.56 1.073872134e-01 1.073872134e-01 4.58 1.106083011e-01 1.106083011e-01 4.60 1.136286144e-01 1.136286144e-01 4.62 1.164597597e-01 1.164597597e-01 4.64 1.191118891e-01 1.191118891e-01 4.66 1.215939944e-01 1.215939944e-01 4.68 1.239141583e-01 1.239141583e-01 4.70 1.260797578e-01 1.260797578e-01 4.72 1.275461957e-01 1.275461957e-01 4.74 1.212886162e-01 1.212886162e-01 4.76 9.104754329e-02 9.104754329e-02 4.78 3.171080158e-02 3.171080158e-02 4.80 -5.344857325e-23 -5.357175776e-23 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00