# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh # implementation = 2021--Wang-G--Au-Rh--LAMMPS--ipr1 # composition = Au2Rh # 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 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 9.808383206e+02 1.10 9.209638519e+02 1.12 8.663176846e+02 1.14 8.161405948e+02 1.16 7.698292815e+02 1.18 7.268804042e+02 1.20 6.868791680e+02 1.22 6.494919460e+02 1.24 6.144514243e+02 1.26 5.815274023e+02 1.28 5.505268053e+02 1.30 5.212780724e+02 1.32 4.936303193e+02 1.34 4.674509944e+02 1.36 4.426179336e+02 1.38 4.190184615e+02 1.40 3.965428129e+02 1.42 3.750922909e+02 1.44 3.545842076e+02 1.46 3.349401508e+02 1.48 3.160899846e+02 1.50 2.979767447e+02 1.52 2.805661377e+02 1.54 2.638237746e+02 1.56 2.477142106e+02 1.58 2.319916477e+02 1.60 2.165208949e+02 1.62 2.015852627e+02 1.64 1.871939567e+02 1.66 1.733568983e+02 1.68 1.600836993e+02 1.70 1.473752450e+02 1.72 1.352353066e+02 1.74 1.236679803e+02 1.76 1.126725218e+02 1.78 1.022479958e+02 1.80 9.239388514e+01 1.82 8.310870486e+01 1.84 7.438988234e+01 1.86 6.623568633e+01 1.88 5.864548779e+01 1.90 5.161750770e+01 1.92 4.514758271e+01 1.94 3.923314649e+01 1.96 3.387214074e+01 1.98 2.906323840e+01 2.00 2.480260394e+01 2.02 2.107745168e+01 2.04 1.783147441e+01 2.06 1.500048093e+01 2.08 1.252908620e+01 2.10 1.036866285e+01 2.12 8.478642144e+00 2.14 6.826040254e+00 2.16 5.381624915e+00 2.18 4.119623015e+00 2.20 3.017600167e+00 2.22 2.055476328e+00 2.24 1.214426122e+00 2.26 4.780966488e-01 2.28 -1.676608601e-01 2.30 -7.352361394e-01 2.32 -1.234818396e+00 2.34 -1.674244906e+00 2.36 -2.059906211e+00 2.38 -2.397250595e+00 2.40 -2.690855005e+00 2.42 -2.944980489e+00 2.44 -3.163445640e+00 2.46 -3.349576433e+00 2.48 -3.506438339e+00 2.50 -3.637060846e+00 2.52 -3.744644633e+00 2.54 -3.831925357e+00 2.56 -3.900155417e+00 2.58 -3.950798340e+00 2.60 -3.986132225e+00 2.62 -4.007988387e+00 2.64 -4.017922144e+00 2.66 -4.017354258e+00 2.68 -4.007559270e+00 2.70 -3.989677165e+00 2.72 -3.964725113e+00 2.74 -3.933560335e+00 2.76 -3.896667564e+00 2.78 -3.853979818e+00 2.80 -3.805766490e+00 2.82 -3.753334569e+00 2.84 -3.697607877e+00 2.86 -3.638895660e+00 2.88 -3.577777673e+00 2.90 -3.514756627e+00 2.92 -3.450172377e+00 2.94 -3.384383714e+00 2.96 -3.317776878e+00 2.98 -3.250745506e+00 3.00 -3.183732353e+00 3.02 -3.117246180e+00 3.04 -3.051679099e+00 3.06 -2.986908257e+00 3.08 -2.922393928e+00 3.10 -2.857908287e+00 3.12 -2.793713776e+00 3.14 -2.730129765e+00 3.16 -2.667278781e+00 3.18 -2.605101888e+00 3.20 -2.543512768e+00 3.22 -2.482505239e+00 3.24 -2.422101100e+00 3.26 -2.362339735e+00 3.28 -2.303278995e+00 3.30 -2.244994878e+00 3.32 -2.187580673e+00 3.34 -2.131146946e+00 3.36 -2.075823821e+00 3.38 -2.021765926e+00 3.40 -1.969153619e+00 3.42 -1.918166304e+00 3.44 -1.868898483e+00 3.46 -1.821276905e+00 3.48 -1.775139034e+00 3.50 -1.730412404e+00 3.52 -1.687130863e+00 3.54 -1.645307437e+00 3.56 -1.604836913e+00 3.58 -1.565573596e+00 3.60 -1.527449906e+00 3.62 -1.490524762e+00 3.64 -1.454830500e+00 3.66 -1.420237047e+00 3.68 -1.386534504e+00 3.70 -1.353570565e+00 3.72 -1.321258170e+00 3.74 -1.289568653e+00 3.76 -1.258554047e+00 3.78 -1.228273626e+00 3.80 -1.198684057e+00 3.82 -1.169664976e+00 3.84 -1.141116200e+00 3.86 -1.112992902e+00 3.88 -1.085281359e+00 3.90 -1.057979479e+00 3.92 -1.031097576e+00 3.94 -1.004661773e+00 3.96 -9.787189933e-01 3.98 -9.533419786e-01 4.00 -9.286294893e-01 4.02 -9.046900704e-01 4.04 -8.815964178e-01 4.06 -8.593202256e-01 4.08 -8.376982312e-01 4.10 -8.165024742e-01 4.12 -7.955990872e-01 4.14 -7.750416654e-01 4.16 -7.549972754e-01 4.18 -7.355926186e-01 4.20 -7.168429837e-01 4.22 -6.987302957e-01 4.24 -6.812321989e-01 4.26 -6.643211617e-01 4.28 -6.479628227e-01 4.30 -6.321131539e-01 4.32 -6.167146904e-01 4.34 -6.016925999e-01 4.36 -5.869579030e-01 4.38 -5.724349563e-01 4.40 -5.581212918e-01 4.42 -5.441243019e-01 4.44 -5.305835278e-01 4.46 -5.175412515e-01 4.48 -5.049216736e-01 4.50 -4.926115583e-01 4.52 -4.805447993e-01 4.54 -4.687080394e-01 4.56 -4.570942975e-01 4.58 -4.456969650e-01 4.60 -4.345097126e-01 4.62 -4.235265530e-01 4.64 -4.127417577e-01 4.66 -4.021498666e-01 4.68 -3.917457172e-01 4.70 -3.815242660e-01 4.72 -3.714808959e-01 4.74 -3.616109651e-01 4.76 -3.519102819e-01 4.78 -3.423746119e-01 4.80 -3.330004491e-01 4.82 -3.237838025e-01 4.84 -3.147196005e-01 4.86 -3.058086071e-01 4.88 -2.970541436e-01 4.90 -2.884589994e-01 4.92 -2.800282569e-01 4.94 -2.717668353e-01 4.96 -2.636774341e-01 4.98 -2.557622813e-01 5.00 -2.480227657e-01 5.02 -2.404594904e-01 5.04 -2.330727054e-01 5.06 -2.258625048e-01 5.08 -2.188281842e-01 5.10 -2.119685228e-01 5.12 -2.052818595e-01 5.14 -1.987667372e-01 5.16 -1.924215135e-01 5.18 -1.862439181e-01 5.20 -1.802313717e-01 5.22 -1.743810292e-01 5.24 -1.686899526e-01 5.26 -1.631560185e-01 5.28 -1.577763854e-01 5.30 -1.525478199e-01 5.32 -1.474669326e-01 5.34 -1.425302128e-01 5.36 -1.377340512e-01 5.38 -1.330750448e-01 5.40 -1.285513531e-01 5.42 -1.241596427e-01 5.44 -1.198961882e-01 5.46 -1.157572418e-01 5.48 -1.117390539e-01 5.50 -1.078378893e-01 5.52 -1.040500465e-01 5.54 -1.003718726e-01 5.56 -9.679835489e-02 5.58 -9.331975159e-02 5.60 -8.993630502e-02 5.62 -8.664911281e-02 5.64 -8.345861331e-02 5.66 -8.036469150e-02 5.68 -7.736678031e-02 5.70 -7.446394625e-02 5.72 -7.165496999e-02 5.74 -6.893841462e-02 5.76 -6.631268951e-02 5.78 -6.377610620e-02 5.80 -6.132692690e-02 5.82 -5.896537942e-02 5.84 -5.668969158e-02 5.86 -5.449339828e-02 5.88 -5.237094584e-02 5.90 -5.031757757e-02 5.92 -4.832920160e-02 5.94 -4.640275348e-02 5.96 -4.453579282e-02 5.98 -4.272638526e-02 6.00 -4.097299438e-02