# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = CdZn2 # 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 1.286958168e+04 0.80 1.102765349e+04 0.82 9.494947002e+03 0.84 8.218982373e+03 0.86 7.148130252e+03 0.88 6.238188458e+03 0.90 5.458503283e+03 0.92 4.785488141e+03 0.94 4.199926030e+03 0.96 3.688744847e+03 0.98 3.242362541e+03 1.00 2.852431402e+03 1.02 2.511950272e+03 1.04 2.215461970e+03 1.06 1.958447820e+03 1.08 1.736267927e+03 1.10 1.543827677e+03 1.12 1.376183239e+03 1.14 1.229495638e+03 1.16 1.101159309e+03 1.18 9.890595767e+02 1.20 8.912149901e+02 1.22 8.057208914e+02 1.24 7.306458211e+02 1.26 6.640387480e+02 1.28 6.041690115e+02 1.30 5.497960288e+02 1.32 5.001825337e+02 1.34 4.548938044e+02 1.36 4.136411568e+02 1.38 3.761896377e+02 1.40 3.422969519e+02 1.42 3.116814876e+02 1.44 2.840199613e+02 1.46 2.589598215e+02 1.48 2.361406594e+02 1.50 2.152243590e+02 1.52 1.959318746e+02 1.54 1.780719075e+02 1.56 1.615318028e+02 1.58 1.462330334e+02 1.60 1.321009894e+02 1.62 1.190621928e+02 1.64 1.070485474e+02 1.66 9.600132525e+01 1.68 8.587305352e+01 1.70 7.662621419e+01 1.72 6.822919615e+01 1.74 6.065123799e+01 1.76 5.385859641e+01 1.78 4.781310069e+01 1.80 4.247197022e+01 1.82 3.778785222e+01 1.84 3.370895192e+01 1.86 3.017928896e+01 1.88 2.713914735e+01 1.90 2.452585176e+01 1.92 2.227508230e+01 1.94 2.032299012e+01 1.96 1.860928939e+01 1.98 1.708111754e+01 2.00 1.569669200e+01 2.02 1.442700267e+01 2.04 1.325411159e+01 2.06 1.216705011e+01 2.08 1.115846197e+01 2.10 1.022307578e+01 2.12 9.356632150e+00 2.14 8.554999299e+00 2.16 7.813839846e+00 2.18 7.128644154e+00 2.20 6.494811876e+00 2.22 5.907737550e+00 2.24 5.362928039e+00 2.26 4.856152192e+00 2.28 4.383610448e+00 2.30 3.942094166e+00 2.32 3.529090130e+00 2.34 3.142780575e+00 2.36 2.781912823e+00 2.38 2.445572118e+00 2.40 2.132957160e+00 2.42 1.843256570e+00 2.44 1.575627526e+00 2.46 1.329203904e+00 2.48 1.103097197e+00 2.50 8.963942312e-01 2.52 7.081553621e-01 2.54 5.374135338e-01 2.56 3.831743617e-01 2.58 2.444173890e-01 2.60 1.200987053e-01 2.62 9.155122902e-03 2.64 -8.948987296e-02 2.66 -1.769182069e-01 2.68 -2.542070932e-01 2.70 -3.224166089e-01 2.72 -3.825748871e-01 2.74 -4.356610205e-01 2.76 -4.825860540e-01 2.78 -5.241727819e-01 2.80 -5.611356106e-01 2.82 -5.940623659e-01 2.84 -6.234006696e-01 2.86 -6.494521223e-01 2.88 -6.723777560e-01 2.90 -6.922175527e-01 2.92 -7.089246846e-01 2.94 -7.224111714e-01 2.96 -7.325963848e-01 2.98 -7.394455417e-01 3.00 -7.429861639e-01 3.02 -7.432997626e-01 3.04 -7.405000597e-01 3.06 -7.347148788e-01 3.08 -7.260788921e-01 3.10 -7.147325995e-01 3.12 -7.008226174e-01 3.14 -6.845020120e-01 3.16 -6.659305779e-01 3.18 -6.452750472e-01 3.20 -6.227092215e-01 3.22 -5.984140109e-01 3.24 -5.725773704e-01 3.26 -5.453941156e-01 3.28 -5.170656039e-01 3.30 -4.877992647e-01 3.32 -4.578079595e-01 3.34 -4.273091555e-01 3.36 -3.965238944e-01 3.38 -3.656755376e-01 3.40 -3.349882714e-01 3.42 -3.046853579e-01 3.44 -2.749871168e-01 3.46 -2.461086311e-01 3.48 -2.182571716e-01 3.50 -1.916293447e-01 3.52 -1.664079753e-01 3.54 -1.427587515e-01 3.56 -1.208266723e-01 3.58 -1.007323634e-01 3.60 -8.256835362e-02 3.62 -6.639544290e-02 3.64 -5.223933966e-02 3.66 -4.008780752e-02 3.68 -2.988863132e-02 3.70 -2.154879365e-02 3.72 -1.493533033e-02 3.74 -9.878386071e-03 3.76 -6.176980746e-03 3.78 -3.607863663e-03 3.80 -1.937500757e-03 3.82 -9.366370817e-04 3.84 -3.959889236e-04 3.86 -1.405860204e-04 3.88 -3.951671496e-05 3.90 -8.047770269e-06 3.92 -1.032174273e-06 3.94 -6.589225923e-08 3.96 -1.365352519e-09 3.98 -3.860397154e-12 4.00 -1.890835962e-16 4.02 -2.612356402e-25 4.04 -5.741699213e-54 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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