# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuS2SiS # 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 6.894771794e+02 0.92 6.360551432e+02 0.94 5.819016140e+02 0.96 5.279987802e+02 0.98 4.756976421e+02 1.00 4.263578175e+02 1.02 3.803772359e+02 1.04 3.380452859e+02 1.06 2.994548227e+02 1.08 2.645589017e+02 1.10 2.332160342e+02 1.12 2.052240392e+02 1.14 1.803450341e+02 1.16 1.583236273e+02 1.18 1.388998993e+02 1.20 1.218184413e+02 1.22 1.068344561e+02 1.24 9.371765154e+01 1.26 8.225450124e+01 1.28 7.224931250e+01 1.30 6.352444497e+01 1.32 5.591993489e+01 1.34 4.929272376e+01 1.36 4.351563602e+01 1.38 3.847620900e+01 1.40 3.407545811e+01 1.42 3.022663151e+01 1.44 2.685399189e+01 1.46 2.389165469e+01 1.48 2.128249668e+01 1.50 1.897714505e+01 1.52 1.693305255e+01 1.54 1.511365706e+01 1.56 1.348762492e+01 1.58 1.202817425e+01 1.60 1.071247218e+01 1.62 9.521101807e+00 1.64 8.437592373e+00 1.66 7.448006625e+00 1.68 6.540580359e+00 1.70 5.705408078e+00 1.72 4.934169861e+00 1.74 4.219894962e+00 1.76 3.556757334e+00 1.78 2.939899471e+00 1.80 2.365278088e+00 1.82 1.829487018e+00 1.84 1.329595337e+00 1.86 8.630693132e-01 1.88 4.277143657e-01 1.90 2.162528080e-02 1.92 -3.568565154e-01 1.94 -7.091795704e-01 1.96 -1.036617497e+00 1.98 -1.340341201e+00 2.00 -1.621480869e+00 2.02 -1.881131640e+00 2.04 -2.120353279e+00 2.06 -2.340170051e+00 2.08 -2.541570754e+00 2.10 -2.725508889e+00 2.12 -2.892902958e+00 2.14 -3.044636871e+00 2.16 -3.181560427e+00 2.18 -3.304489900e+00 2.20 -3.414208664e+00 2.22 -3.511467889e+00 2.24 -3.596987282e+00 2.26 -3.671455853e+00 2.28 -3.735532722e+00 2.30 -3.789847949e+00 2.32 -3.835003365e+00 2.34 -3.871573437e+00 2.36 -3.900106119e+00 2.38 -3.921123716e+00 2.40 -3.935123747e+00 2.42 -3.942579802e+00 2.44 -3.943942387e+00 2.46 -3.939639762e+00 2.48 -3.930078757e+00 2.50 -3.915645565e+00 2.52 -3.896706591e+00 2.54 -3.873609262e+00 2.56 -3.846682706e+00 2.58 -3.816238534e+00 2.60 -3.782571566e+00 2.62 -3.745960537e+00 2.64 -3.706668787e+00 2.66 -3.664944927e+00 2.68 -3.621023485e+00 2.70 -3.575125534e+00 2.72 -3.527459295e+00 2.74 -3.478220729e+00 2.76 -3.427594097e+00 2.78 -3.375752509e+00 2.80 -3.322858448e+00 2.82 -3.269064280e+00 2.84 -3.214512740e+00 2.86 -3.159337402e+00 2.88 -3.103663130e+00 2.90 -3.047606514e+00 2.92 -2.991277400e+00 2.94 -2.934804092e+00 2.96 -2.878366859e+00 2.98 -2.822181990e+00 3.00 -2.766455846e+00 3.02 -2.711293650e+00 3.04 -2.656536262e+00 3.06 -2.601498070e+00 3.08 -2.545881430e+00 3.10 -2.490676197e+00 3.12 -2.435941280e+00 3.14 -2.381721480e+00 3.16 -2.328057573e+00 3.18 -2.274986547e+00 3.20 -2.222541815e+00 3.22 -2.170753433e+00 3.24 -2.119648292e+00 3.26 -2.069250314e+00 3.28 -2.019580632e+00 3.30 -1.970657758e+00 3.32 -1.922497752e+00 3.34 -1.875114378e+00 3.36 -1.828519245e+00 3.38 -1.782721956e+00 3.40 -1.737730233e+00 3.42 -1.693550050e+00 3.44 -1.650185750e+00 3.46 -1.607640157e+00 3.48 -1.565914685e+00 3.50 -1.525009441e+00 3.52 -1.484923320e+00 3.54 -1.445654093e+00 3.56 -1.407198500e+00 3.58 -1.369552323e+00 3.60 -1.332710471e+00 3.62 -1.296667046e+00 3.64 -1.261415412e+00 3.66 -1.226948266e+00 3.68 -1.193257688e+00 3.70 -1.160335208e+00 3.72 -1.128171853e+00 3.74 -1.096758201e+00 3.76 -1.066084425e+00 3.78 -1.036140343e+00 3.80 -1.006915454e+00 3.82 -9.783989815e-01 3.84 -9.505799064e-01 3.86 -9.234470041e-01 3.88 -8.969888755e-01 3.90 -8.711939770e-01 3.92 -8.460506482e-01 3.94 -8.215471384e-01 3.96 -7.976716304e-01 3.98 -7.744122630e-01 4.00 -7.517571523e-01 4.02 -7.296944106e-01 4.04 -7.082121648e-01 4.06 -6.872985724e-01 4.08 -6.669418373e-01 4.10 -6.471302237e-01 4.12 -6.278516977e-01 4.14 -6.090781278e-01 4.16 -5.907323111e-01 4.18 -5.726877138e-01 4.20 -5.547704255e-01 4.22 -5.367456647e-01 4.24 -5.182889512e-01 4.26 -4.989677115e-01 4.28 -4.783205221e-01 4.30 -4.562631370e-01 4.32 -4.346830603e-01 4.34 -4.199656943e-01 4.36 -4.073133669e-01 4.38 -3.950136278e-01 4.40 -3.830579913e-01 4.42 -3.714381086e-01 4.44 -3.601457697e-01 4.46 -3.491729043e-01 4.48 -3.385115835e-01 4.50 -3.281540199e-01 4.52 -3.180925684e-01 4.54 -3.083197267e-01 4.56 -2.988281351e-01 4.58 -2.896105763e-01 4.60 -2.806599756e-01 4.62 -2.719693998e-01 4.64 -2.635320569e-01 4.66 -2.553412954e-01 4.68 -2.473906031e-01 4.70 -2.396736063e-01 4.72 -2.321840684e-01 4.74 -2.249158888e-01 4.76 -2.178585030e-01 4.78 -2.109144957e-01 4.80 -2.037969059e-01 4.82 -1.960433898e-01 4.84 -1.870431963e-01 4.86 -1.760550401e-01 4.88 -1.622166781e-01 4.90 -1.445588615e-01 4.92 -1.220673634e-01 4.94 -9.391240927e-02 4.96 -6.016152589e-02 4.98 -2.393261431e-02 5.00 -4.092157271e-23 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