# 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 = AlSFeS2 # 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 5.350804723e+02 0.92 4.967052965e+02 0.94 4.616285143e+02 0.96 4.290867541e+02 0.98 3.985805887e+02 1.00 3.697946439e+02 1.02 3.425382625e+02 1.04 3.167024093e+02 1.06 2.922286282e+02 1.08 2.690870124e+02 1.10 2.472613893e+02 1.12 2.267395583e+02 1.14 2.075071794e+02 1.16 1.895444488e+02 1.18 1.728245390e+02 1.20 1.573129572e+02 1.22 1.429680190e+02 1.24 1.297420198e+02 1.26 1.175821329e+02 1.28 1.064315702e+02 1.30 9.623088202e+01 1.32 8.691916947e+01 1.34 7.843494665e+01 1.36 7.071719695e+01 1.38 6.370642889e+01 1.40 5.734528705e+01 1.42 5.157878000e+01 1.44 4.635474768e+01 1.46 4.162433222e+01 1.48 3.734208127e+01 1.50 3.346596169e+01 1.52 2.995731488e+01 1.54 2.678096303e+01 1.56 2.390505331e+01 1.58 2.130058665e+01 1.60 1.894123697e+01 1.62 1.680322426e+01 1.64 1.486536842e+01 1.66 1.310865796e+01 1.68 1.151594499e+01 1.70 1.007179539e+01 1.72 8.762343486e+00 1.74 7.575134148e+00 1.76 6.498892177e+00 1.78 5.523188568e+00 1.80 4.638495651e+00 1.82 3.836234457e+00 1.84 3.108683570e+00 1.86 2.448890793e+00 1.88 1.850432123e+00 1.90 1.307356164e+00 1.92 8.143595288e-01 1.94 3.667312571e-01 1.96 -3.973541973e-02 1.98 -4.088267525e-01 2.00 -7.439546175e-01 2.02 -1.048194222e+00 2.04 -1.324318070e+00 2.06 -1.574826592e+00 2.08 -1.801975602e+00 2.10 -2.007801036e+00 2.12 -2.194141228e+00 2.14 -2.362656904e+00 2.16 -2.514771201e+00 2.18 -2.651553392e+00 2.20 -2.773967137e+00 2.22 -2.882924806e+00 2.24 -2.979289977e+00 2.26 -3.063879812e+00 2.28 -3.137467322e+00 2.30 -3.200783530e+00 2.32 -3.254519535e+00 2.34 -3.299328484e+00 2.36 -3.335827444e+00 2.38 -3.364599233e+00 2.40 -3.386198465e+00 2.42 -3.401168040e+00 2.44 -3.410040465e+00 2.46 -3.413317346e+00 2.48 -3.411413006e+00 2.50 -3.404534324e+00 2.52 -3.392971954e+00 2.54 -3.377299829e+00 2.56 -3.357860241e+00 2.58 -3.334975098e+00 2.60 -3.308946986e+00 2.62 -3.280060166e+00 2.64 -3.248581540e+00 2.66 -3.214761557e+00 2.68 -3.178835081e+00 2.70 -3.141022219e+00 2.72 -3.101529106e+00 2.74 -3.060548651e+00 2.76 -3.018261251e+00 2.78 -2.974835465e+00 2.80 -2.930428658e+00 2.82 -2.885187613e+00 2.84 -2.839249111e+00 2.86 -2.792740487e+00 2.88 -2.745780150e+00 2.90 -2.698478087e+00 2.92 -2.650937560e+00 2.94 -2.603283923e+00 2.96 -2.555708812e+00 2.98 -2.508462082e+00 3.00 -2.461802716e+00 3.02 -2.415880885e+00 3.04 -2.370503079e+00 3.06 -2.324723481e+00 3.08 -2.278026741e+00 3.10 -2.231702889e+00 3.12 -2.185809542e+00 3.14 -2.140386768e+00 3.16 -2.095470780e+00 3.18 -2.051094182e+00 3.20 -2.007286190e+00 3.22 -1.964072851e+00 3.24 -1.921477239e+00 3.26 -1.879519655e+00 3.28 -1.838217803e+00 3.30 -1.797586964e+00 3.32 -1.757640157e+00 3.34 -1.718388295e+00 3.36 -1.679840326e+00 3.38 -1.642003374e+00 3.40 -1.604882867e+00 3.42 -1.568482657e+00 3.44 -1.532805140e+00 3.46 -1.497851358e+00 3.48 -1.463621107e+00 3.50 -1.430113033e+00 3.52 -1.397324718e+00 3.54 -1.365252773e+00 3.56 -1.333892910e+00 3.58 -1.303240027e+00 3.60 -1.273288273e+00 3.62 -1.244031114e+00 3.64 -1.215461403e+00 3.66 -1.187571432e+00 3.68 -1.160352988e+00 3.70 -1.133797411e+00 3.72 -1.107895636e+00 3.74 -1.082638239e+00 3.76 -1.058015485e+00 3.78 -1.034017361e+00 3.80 -1.010633619e+00 3.82 -9.878538062e-01 3.84 -9.656672991e-01 3.86 -9.440633343e-01 3.88 -9.230310357e-01 3.90 -9.025594403e-01 3.92 -8.826375229e-01 3.94 -8.632542185e-01 3.96 -8.443984424e-01 3.98 -8.260591103e-01 4.00 -8.082251550e-01 4.02 -7.908855437e-01 4.04 -7.740292923e-01 4.06 -7.576454794e-01 4.08 -7.417232588e-01 4.10 -7.262518713e-01 4.12 -7.112212871e-01 4.14 -6.966508791e-01 4.16 -6.826597941e-01 4.18 -6.694860694e-01 4.20 -6.574760880e-01 4.22 -6.470470698e-01 4.24 -6.386022556e-01 4.26 -6.323723896e-01 4.28 -6.281514373e-01 4.30 -6.248881230e-01 4.32 -6.200869436e-01 4.34 -6.103445312e-01 4.36 -5.997809138e-01 4.38 -5.894971825e-01 4.40 -5.794866547e-01 4.42 -5.697427384e-01 4.44 -5.602589343e-01 4.46 -5.510288390e-01 4.48 -5.420461468e-01 4.50 -5.333046517e-01 4.52 -5.247982491e-01 4.54 -5.165209372e-01 4.56 -5.084668180e-01 4.58 -5.006300983e-01 4.60 -4.930050904e-01 4.62 -4.855862125e-01 4.64 -4.783679890e-01 4.66 -4.713450510e-01 4.68 -4.645121355e-01 4.70 -4.578640860e-01 4.72 -4.513958518e-01 4.74 -4.451024877e-01 4.76 -4.389803321e-01 4.78 -4.330489825e-01 4.80 -4.273790920e-01 4.82 -4.220620620e-01 4.84 -4.170786485e-01 4.86 -4.119705503e-01 4.88 -4.052046606e-01 4.90 -3.931713690e-01 4.92 -3.689483527e-01 4.94 -3.214764625e-01 4.96 -2.371914612e-01 4.98 -1.107445847e-01 5.00 -9.175995446e-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