# 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 = MgSSiS2 # 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 4.886301796e+02 0.92 4.577982486e+02 0.94 4.292316145e+02 0.96 4.027212208e+02 0.98 3.780814390e+02 1.00 3.551481785e+02 1.02 3.336074742e+02 1.04 3.129732841e+02 1.06 2.933133670e+02 1.08 2.746888097e+02 1.10 2.571338921e+02 1.12 2.406680198e+02 1.14 2.253115425e+02 1.16 2.111221571e+02 1.18 1.984034324e+02 1.20 1.877124245e+02 1.22 1.737527287e+02 1.24 1.607715251e+02 1.26 1.487473982e+02 1.28 1.376147202e+02 1.30 1.273091544e+02 1.32 1.177702517e+02 1.34 1.089413493e+02 1.36 1.007693398e+02 1.38 9.320451325e+01 1.40 8.620044622e+01 1.42 7.971390424e+01 1.44 7.370473843e+01 1.46 6.813576992e+01 1.48 6.297266028e+01 1.50 5.818376973e+01 1.52 5.374000679e+01 1.54 4.961467212e+01 1.56 4.578330026e+01 1.58 4.222350204e+01 1.60 3.891480970e+01 1.62 3.583852701e+01 1.64 3.297757825e+01 1.66 3.031630913e+01 1.68 2.784031028e+01 1.70 2.553630309e+01 1.72 2.339204030e+01 1.74 2.139621653e+01 1.76 1.953838761e+01 1.78 1.780889773e+01 1.80 1.619881385e+01 1.82 1.469986635e+01 1.84 1.330439532e+01 1.86 1.200530203e+01 1.88 1.079600478e+01 1.90 9.670398891e+00 1.92 8.622820214e+00 1.94 7.648011920e+00 1.96 6.741094137e+00 1.98 5.897536155e+00 2.00 5.113130956e+00 2.02 4.383971817e+00 2.04 3.706430772e+00 2.06 3.077138756e+00 2.08 2.492967280e+00 2.10 1.951011461e+00 2.12 1.448574315e+00 2.14 9.831521802e-01 2.16 5.524211637e-01 2.18 1.542244225e-01 2.20 -2.134456349e-01 2.22 -5.524728153e-01 2.24 -8.646290227e-01 2.26 -1.151581005e+00 2.28 -1.414896635e+00 2.30 -1.656050801e+00 2.32 -1.876430927e+00 2.34 -2.077342148e+00 2.36 -2.260012170e+00 2.38 -2.425595825e+00 2.40 -2.575179352e+00 2.42 -2.709784407e+00 2.44 -2.830371835e+00 2.46 -2.937845211e+00 2.48 -3.033054162e+00 2.50 -3.116797491e+00 2.52 -3.189826108e+00 2.54 -3.252845789e+00 2.56 -3.306519758e+00 2.58 -3.351471123e+00 2.60 -3.388285154e+00 2.62 -3.417511430e+00 2.64 -3.439665850e+00 2.66 -3.455232518e+00 2.68 -3.464665517e+00 2.70 -3.468390569e+00 2.72 -3.466806583e+00 2.74 -3.460287114e+00 2.76 -3.449181718e+00 2.78 -3.433817214e+00 2.80 -3.414498866e+00 2.82 -3.391511466e+00 2.84 -3.365120341e+00 2.86 -3.335572280e+00 2.88 -3.303096366e+00 2.90 -3.267904735e+00 2.92 -3.230193246e+00 2.94 -3.190142058e+00 2.96 -3.147916118e+00 2.98 -3.103665543e+00 3.00 -3.057525881e+00 3.02 -3.009618256e+00 3.04 -2.960049344e+00 3.06 -2.908911185e+00 3.08 -2.856280762e+00 3.10 -2.802219312e+00 3.12 -2.746771281e+00 3.14 -2.689962828e+00 3.16 -2.631799716e+00 3.18 -2.572264371e+00 3.20 -2.511311787e+00 3.22 -2.448863770e+00 3.24 -2.384800763e+00 3.26 -2.318949981e+00 3.28 -2.251067799e+00 3.30 -2.180812750e+00 3.32 -2.107702507e+00 3.34 -2.031041867e+00 3.36 -1.949794396e+00 3.38 -1.862334021e+00 3.40 -1.765906753e+00 3.42 -1.655254377e+00 3.44 -1.517988204e+00 3.46 -1.306081393e+00 3.48 -7.751041523e-01 3.50 -6.629384074e-01 3.52 -5.795938030e-01 3.54 -5.092750631e-01 3.56 -4.472107754e-01 3.58 -3.911478303e-01 3.60 -3.397920010e-01 3.62 -2.923091063e-01 3.64 -2.481185432e-01 3.66 -2.067932688e-01 3.68 -1.680058226e-01 3.70 -1.314967883e-01 3.72 -9.705520660e-02 3.74 -6.450580459e-02 3.76 -3.370033318e-02 3.78 -4.511493921e-03 3.80 2.317143902e-02 3.82 4.944585126e-02 3.84 7.439822486e-02 3.86 9.810600869e-02 3.88 1.206390774e-01 3.90 1.420608861e-01 3.92 1.624293952e-01 3.94 1.817978213e-01 3.96 2.002152514e-01 3.98 2.177271517e-01 4.00 2.343757920e-01 4.02 2.502006026e-01 4.04 2.652384773e-01 4.06 2.795240313e-01 4.08 2.930898234e-01 4.10 3.059665477e-01 4.12 3.181828821e-01 4.14 3.297502281e-01 4.16 3.406194202e-01 4.18 3.506586668e-01 4.20 3.596500372e-01 4.22 3.673054573e-01 4.24 3.733176200e-01 4.26 3.774705694e-01 4.28 3.798447771e-01 4.30 3.811573807e-01 4.32 3.832661020e-01 4.34 3.887915196e-01 4.36 3.947840932e-01 4.38 4.004438144e-01 4.40 4.057809059e-01 4.42 4.108053369e-01 4.44 4.155268285e-01 4.46 4.199548607e-01 4.48 4.240986768e-01 4.50 4.279672897e-01 4.52 4.315694868e-01 4.54 4.349138346e-01 4.56 4.380086840e-01 4.58 4.408621746e-01 4.60 4.434822396e-01 4.62 4.458766096e-01 4.64 4.480528176e-01 4.66 4.500182024e-01 4.68 4.517799133e-01 4.70 4.533449137e-01 4.72 4.547199853e-01 4.74 4.559117315e-01 4.76 4.569102737e-01 4.78 4.573842754e-01 4.80 4.562392107e-01 4.82 4.515700846e-01 4.84 4.407334415e-01 4.86 4.205352101e-01 4.88 3.876202590e-01 4.90 3.391726613e-01 4.92 2.740556116e-01 4.94 1.945338615e-01 4.96 1.087211217e-01 4.98 3.384512162e-02 5.00 -1.823090031e-22 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