# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = FeMn2 # 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 2.959376265e+02 0.86 2.771361955e+02 0.88 2.594495603e+02 0.90 2.428142673e+02 0.92 2.271703755e+02 0.94 2.124612656e+02 0.96 1.986334604e+02 0.98 1.856364531e+02 1.00 1.734225468e+02 1.02 1.619467006e+02 1.04 1.511663860e+02 1.06 1.410414487e+02 1.08 1.315339802e+02 1.10 1.226081941e+02 1.12 1.142303107e+02 1.14 1.063684469e+02 1.16 9.899251234e+01 1.18 9.207411091e+01 1.20 8.558644789e+01 1.22 7.950424182e+01 1.24 7.380364124e+01 1.26 6.846214589e+01 1.28 6.345853218e+01 1.30 5.877278272e+01 1.32 5.438601959e+01 1.34 5.028044131e+01 1.36 4.643926314e+01 1.38 4.284666069e+01 1.40 3.948771659e+01 1.42 3.634836999e+01 1.44 3.341536889e+01 1.46 3.067622500e+01 1.48 2.811917114e+01 1.50 2.573312087e+01 1.52 2.350763039e+01 1.54 2.143286252e+01 1.56 1.949955262e+01 1.58 1.769897640e+01 1.60 1.602291951e+01 1.62 1.446364874e+01 1.64 1.301388489e+01 1.66 1.166677708e+01 1.68 1.041587845e+01 1.70 9.255123301e+00 1.72 8.178805356e+00 1.74 7.181557362e+00 1.76 6.258331729e+00 1.78 5.404382288e+00 1.80 4.615247038e+00 1.82 3.886731866e+00 1.84 3.214895170e+00 1.86 2.596033333e+00 1.88 2.026667017e+00 1.90 1.503528219e+00 1.92 1.023548045e+00 1.94 5.838451845e-01 1.96 1.817150158e-01 1.98 -1.853806659e-01 2.00 -5.198233449e-01 2.02 -8.238469346e-01 2.04 -1.099546411e+00 2.06 -1.348885956e+00 2.08 -1.573706640e+00 2.10 -1.775733667e+00 2.12 -1.956583213e+00 2.14 -2.117768866e+00 2.16 -2.260707702e+00 2.18 -2.386726020e+00 2.20 -2.497064739e+00 2.22 -2.592905505e+00 2.24 -2.675530440e+00 2.26 -2.745619738e+00 2.28 -2.804098216e+00 2.30 -2.851989748e+00 2.32 -2.890120163e+00 2.34 -2.919259947e+00 2.36 -2.940127588e+00 2.38 -2.953392743e+00 2.40 -2.959679211e+00 2.42 -2.959567732e+00 2.44 -2.953598632e+00 2.46 -2.942274307e+00 2.48 -2.926061563e+00 2.50 -2.905393825e+00 2.52 -2.880673215e+00 2.54 -2.852272517e+00 2.56 -2.820537025e+00 2.58 -2.785786294e+00 2.60 -2.748315793e+00 2.62 -2.708398471e+00 2.64 -2.666286245e+00 2.66 -2.622211415e+00 2.68 -2.576388009e+00 2.70 -2.529013079e+00 2.72 -2.480267940e+00 2.74 -2.430319369e+00 2.76 -2.379320770e+00 2.78 -2.327413309e+00 2.80 -2.274727031e+00 2.82 -2.221381960e+00 2.84 -2.167489200e+00 2.86 -2.113152026e+00 2.88 -2.058466982e+00 2.90 -2.003524990e+00 2.92 -1.948412457e+00 2.94 -1.893212388e+00 2.96 -1.838005501e+00 2.98 -1.782871321e+00 3.00 -1.727889245e+00 3.02 -1.673139553e+00 3.04 -1.618704331e+00 3.06 -1.564668273e+00 3.08 -1.511119321e+00 3.10 -1.458149086e+00 3.12 -1.405853002e+00 3.14 -1.354330178e+00 3.16 -1.303682875e+00 3.18 -1.254015602e+00 3.20 -1.205433798e+00 3.22 -1.158042123e+00 3.24 -1.111942374e+00 3.26 -1.067231126e+00 3.28 -1.023997162e+00 3.30 -9.823188668e-01 3.32 -9.422617020e-01 3.34 -9.038759526e-01 3.36 -8.671948974e-01 3.38 -8.322335506e-01 3.40 -7.989880860e-01 3.42 -7.674360082e-01 3.44 -7.375370821e-01 3.46 -7.092349740e-01 3.48 -6.824595081e-01 3.50 -6.571293937e-01 3.52 -6.331552545e-01 3.54 -6.104427723e-01 3.56 -5.888957627e-01 3.58 -5.684190181e-01 3.60 -5.489207800e-01 3.62 -5.303147447e-01 3.64 -5.125215439e-01 3.66 -4.954696891e-01 3.68 -4.790960027e-01 3.70 -4.633455927e-01 3.72 -4.481714543e-01 3.74 -4.335337897e-01 3.76 -4.193991468e-01 3.78 -4.057394697e-01 3.80 -3.925311424e-01 3.82 -3.797553361e-01 3.84 -3.675372209e-01 3.86 -3.567429181e-01 3.88 -3.487378460e-01 3.90 -3.409113433e-01 3.92 -3.308236718e-01 3.94 -3.210206904e-01 3.96 -3.114952840e-01 3.98 -3.022404458e-01 4.00 -2.932492820e-01 4.02 -2.845150148e-01 4.04 -2.760309853e-01 4.06 -2.677906563e-01 4.08 -2.597876138e-01 4.10 -2.520155690e-01 4.12 -2.444683587e-01 4.14 -2.371399467e-01 4.16 -2.300244239e-01 4.18 -2.231160085e-01 4.20 -2.164090456e-01 4.22 -2.098980071e-01 4.24 -2.035774910e-01 4.26 -1.974422203e-01 4.28 -1.914870424e-01 4.30 -1.857069275e-01 4.32 -1.800969676e-01 4.34 -1.746523748e-01 4.36 -1.693684799e-01 4.38 -1.642407307e-01 4.40 -1.592646903e-01 4.42 -1.540179437e-01 4.44 -1.433103250e-01 4.46 -1.146660206e-01 4.48 -5.694414604e-02 4.50 -4.662772160e-23 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00