# 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 = AlS2SiS # 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 2024-11-27 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 3.457703061e+02 0.92 3.229027916e+02 0.94 3.013473072e+02 0.96 2.810720766e+02 0.98 2.620309972e+02 1.00 2.441707294e+02 1.02 2.274341192e+02 1.04 2.117625599e+02 1.06 1.970975831e+02 1.08 1.833818976e+02 1.10 1.705600514e+02 1.12 1.585788213e+02 1.14 1.473874194e+02 1.16 1.369375772e+02 1.18 1.271835462e+02 1.20 1.180820492e+02 1.22 1.095921985e+02 1.24 1.016753979e+02 1.26 9.429523756e+01 1.28 8.741738501e+01 1.30 8.100948010e+01 1.32 7.504103242e+01 1.34 6.948332401e+01 1.36 6.430931801e+01 1.38 5.949357177e+01 1.40 5.501215562e+01 1.42 5.084257623e+01 1.44 4.696370381e+01 1.46 4.335570356e+01 1.48 3.999997030e+01 1.50 3.687906593e+01 1.52 3.397666002e+01 1.54 3.127747247e+01 1.56 2.876721858e+01 1.58 2.643255634e+01 1.60 2.426103554e+01 1.62 2.224104881e+01 1.64 2.036178466e+01 1.66 1.861318207e+01 1.68 1.698588702e+01 1.70 1.547121077e+01 1.72 1.406108973e+01 1.74 1.274804719e+01 1.76 1.152515668e+01 1.78 1.038600701e+01 1.80 9.324669020e+00 1.82 8.335663878e+00 1.84 7.413933097e+00 1.86 6.554810063e+00 1.88 5.753993083e+00 1.90 5.007519963e+00 1.92 4.311744008e+00 1.94 3.663311403e+00 1.96 3.059139779e+00 1.98 2.496393321e+00 2.00 1.972455174e+00 2.02 1.484908730e+00 2.04 1.031521226e+00 2.06 6.102229410e-01 2.08 2.190886068e-01 2.10 -1.436883974e-01 2.12 -4.798072967e-01 2.14 -7.908666632e-01 2.16 -1.078370697e+00 2.18 -1.343735081e+00 2.20 -1.588292447e+00 2.22 -1.813297479e+00 2.24 -2.019931674e+00 2.26 -2.209307796e+00 2.28 -2.382474039e+00 2.30 -2.540417915e+00 2.32 -2.684069895e+00 2.34 -2.814306816e+00 2.36 -2.931955067e+00 2.38 -3.037793579e+00 2.40 -3.132556621e+00 2.42 -3.216936434e+00 2.44 -3.291585682e+00 2.46 -3.357119752e+00 2.48 -3.414118892e+00 2.50 -3.463124969e+00 2.52 -3.504629503e+00 2.54 -3.539094246e+00 2.56 -3.566957901e+00 2.58 -3.588637239e+00 2.60 -3.604528085e+00 2.62 -3.615006262e+00 2.64 -3.620428494e+00 2.66 -3.621133272e+00 2.68 -3.617441683e+00 2.70 -3.609658207e+00 2.72 -3.598071479e+00 2.74 -3.582955018e+00 2.76 -3.564567924e+00 2.78 -3.543155549e+00 2.80 -3.518950138e+00 2.82 -3.492171438e+00 2.84 -3.463027290e+00 2.86 -3.431714184e+00 2.88 -3.398417802e+00 2.90 -3.363313526e+00 2.92 -3.326566934e+00 2.94 -3.288334264e+00 2.96 -3.248762870e+00 2.98 -3.207991644e+00 3.00 -3.166151430e+00 3.02 -3.123365419e+00 3.04 -3.079749515e+00 3.06 -3.035412702e+00 3.08 -2.990457380e+00 3.10 -2.944979694e+00 3.12 -2.899069846e+00 3.14 -2.852812390e+00 3.16 -2.806286520e+00 3.18 -2.759566338e+00 3.20 -2.712721115e+00 3.22 -2.665815538e+00 3.24 -2.618909945e+00 3.26 -2.572060548e+00 3.28 -2.525319653e+00 3.30 -2.478735857e+00 3.32 -2.432354249e+00 3.34 -2.386216596e+00 3.36 -2.340361513e+00 3.38 -2.294824643e+00 3.40 -2.249638806e+00 3.42 -2.204834162e+00 3.44 -2.160438353e+00 3.46 -2.116476639e+00 3.48 -2.072972039e+00 3.50 -2.029945447e+00 3.52 -1.987415758e+00 3.54 -1.945399982e+00 3.56 -1.903913351e+00 3.58 -1.862969421e+00 3.60 -1.822580175e+00 3.62 -1.782756111e+00 3.64 -1.743506334e+00 3.66 -1.704838641e+00 3.68 -1.666759598e+00 3.70 -1.629274619e+00 3.72 -1.592388037e+00 3.74 -1.556103174e+00 3.76 -1.520422404e+00 3.78 -1.485347219e+00 3.80 -1.450878281e+00 3.82 -1.417015484e+00 3.84 -1.383758005e+00 3.86 -1.351104352e+00 3.88 -1.319052414e+00 3.90 -1.287599503e+00 3.92 -1.256742401e+00 3.94 -1.226477395e+00 3.96 -1.196800320e+00 3.98 -1.167706591e+00 4.00 -1.139191240e+00 4.02 -1.111248945e+00 4.04 -1.083874065e+00 4.06 -1.057060665e+00 4.08 -1.030802543e+00 4.10 -1.005093259e+00 4.12 -9.799249536e-01 4.14 -9.552366313e-01 4.16 -9.308004946e-01 4.18 -9.061904402e-01 4.20 -8.806832529e-01 4.22 -8.529451734e-01 4.24 -8.204208647e-01 4.26 -7.785677516e-01 4.28 -7.208307888e-01 4.30 -6.425376714e-01 4.32 -5.582424126e-01 4.34 -5.238628706e-01 4.36 -5.083532756e-01 4.38 -4.932272360e-01 4.40 -4.784775531e-01 4.42 -4.640970626e-01 4.44 -4.500786403e-01 4.46 -4.364152077e-01 4.48 -4.230997374e-01 4.50 -4.101252575e-01 4.52 -3.974848562e-01 4.54 -3.851716856e-01 4.56 -3.731789658e-01 4.58 -3.614999880e-01 4.60 -3.501281173e-01 4.62 -3.390567961e-01 4.64 -3.282795461e-01 4.66 -3.177899710e-01 4.68 -3.075817581e-01 4.70 -2.976486802e-01 4.72 -2.879845975e-01 4.74 -2.785834585e-01 4.76 -2.694432438e-01 4.78 -2.606420072e-01 4.80 -2.524563477e-01 4.82 -2.453688745e-01 4.84 -2.399712632e-01 4.86 -2.366843997e-01 4.88 -2.351884215e-01 4.90 -2.334894854e-01 4.92 -2.266915612e-01 4.94 -2.059345294e-01 4.96 -1.590342870e-01 4.98 -7.790488677e-02 5.00 -7.137785343e-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