# 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 = CuSSiS2 # 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 7.074299010e+02 0.92 6.583482614e+02 0.94 6.095793856e+02 0.96 5.620449319e+02 0.98 5.163367767e+02 1.00 4.733129631e+02 1.02 4.330597633e+02 1.04 3.956927830e+02 1.06 3.612298894e+02 1.08 3.296191660e+02 1.10 3.007639409e+02 1.12 2.745445385e+02 1.14 2.508421917e+02 1.16 2.295846993e+02 1.18 2.109872479e+02 1.20 1.955628638e+02 1.22 1.771515526e+02 1.24 1.604984501e+02 1.26 1.454854959e+02 1.28 1.319538673e+02 1.30 1.197554779e+02 1.32 1.087553710e+02 1.34 9.883098048e+01 1.36 8.987120957e+01 1.38 8.177558070e+01 1.40 7.445345106e+01 1.42 6.782326775e+01 1.44 6.181184991e+01 1.46 5.635369824e+01 1.48 5.139033096e+01 1.50 4.686965011e+01 1.52 4.274534278e+01 1.54 3.897631743e+01 1.56 3.552617864e+01 1.58 3.236274082e+01 1.60 2.945757962e+01 1.62 2.678562177e+01 1.64 2.432476284e+01 1.66 2.205545659e+01 1.68 1.996035422e+01 1.70 1.802403592e+01 1.72 1.623277832e+01 1.74 1.457435018e+01 1.76 1.303783274e+01 1.78 1.161346228e+01 1.80 1.029249215e+01 1.82 9.067071884e+00 1.84 7.930141515e+00 1.86 6.875339071e+00 1.88 5.896919627e+00 1.90 4.989684531e+00 1.92 4.148919425e+00 1.94 3.370339933e+00 1.96 2.650040303e+00 1.98 1.984406194e+00 2.00 1.370038881e+00 2.02 8.037368513e-01 2.04 2.824843718e-01 2.06 -1.965592401e-01 2.08 -6.360696908e-01 2.10 -1.038567165e+00 2.12 -1.406425217e+00 2.14 -1.741879126e+00 2.16 -2.047033753e+00 2.18 -2.323870948e+00 2.20 -2.574256536e+00 2.22 -2.799946857e+00 2.24 -3.002594964e+00 2.26 -3.183756451e+00 2.28 -3.344894953e+00 2.30 -3.487387333e+00 2.32 -3.612528568e+00 2.34 -3.721536373e+00 2.36 -3.815555549e+00 2.38 -3.895662100e+00 2.40 -3.962867109e+00 2.42 -4.018120407e+00 2.44 -4.062314031e+00 2.46 -4.096285489e+00 2.48 -4.120820850e+00 2.50 -4.136657657e+00 2.52 -4.144487678e+00 2.54 -4.144959512e+00 2.56 -4.138681038e+00 2.58 -4.126221745e+00 2.60 -4.108114918e+00 2.62 -4.084859711e+00 2.64 -4.056923108e+00 2.66 -4.024741767e+00 2.68 -3.988723770e+00 2.70 -3.949250274e+00 2.72 -3.906677070e+00 2.74 -3.861336055e+00 2.76 -3.813536626e+00 2.78 -3.763566995e+00 2.80 -3.711695430e+00 2.82 -3.658171428e+00 2.84 -3.603226827e+00 2.86 -3.547076849e+00 2.88 -3.489921093e+00 2.90 -3.431944467e+00 2.92 -3.373319750e+00 2.94 -3.314246129e+00 2.96 -3.255002562e+00 2.98 -3.195927426e+00 3.00 -3.137349857e+00 3.02 -3.079445861e+00 3.04 -3.021972877e+00 3.06 -2.963833764e+00 3.08 -2.904517099e+00 3.10 -2.845586054e+00 3.12 -2.787128002e+00 3.14 -2.729207767e+00 3.16 -2.671883808e+00 3.18 -2.615208636e+00 3.20 -2.559229207e+00 3.22 -2.503987289e+00 3.24 -2.449519814e+00 3.26 -2.395859206e+00 3.28 -2.343033689e+00 3.30 -2.291067584e+00 3.32 -2.239981579e+00 3.34 -2.189792993e+00 3.36 -2.140516017e+00 3.38 -2.092161944e+00 3.40 -2.044739390e+00 3.42 -1.998254494e+00 3.44 -1.952711108e+00 3.46 -1.908110984e+00 3.48 -1.864453937e+00 3.50 -1.821738008e+00 3.52 -1.779959613e+00 3.54 -1.739113681e+00 3.56 -1.699193790e+00 3.58 -1.660192291e+00 3.60 -1.622100417e+00 3.62 -1.584908402e+00 3.64 -1.548605573e+00 3.66 -1.513180451e+00 3.68 -1.478620841e+00 3.70 -1.444913910e+00 3.72 -1.412046269e+00 3.74 -1.380004042e+00 3.76 -1.348772937e+00 3.78 -1.318338307e+00 3.80 -1.288685207e+00 3.82 -1.259798451e+00 3.84 -1.231662659e+00 3.86 -1.204262308e+00 3.88 -1.177581769e+00 3.90 -1.151605350e+00 3.92 -1.126317336e+00 3.94 -1.101702014e+00 3.96 -1.077743712e+00 3.98 -1.054426822e+00 4.00 -1.031735828e+00 4.02 -1.009655330e+00 4.04 -9.881700629e-01 4.06 -9.672649175e-01 4.08 -9.469249572e-01 4.10 -9.271354336e-01 4.12 -9.078825340e-01 4.14 -8.891870143e-01 4.16 -8.711890166e-01 4.18 -8.541771728e-01 4.20 -8.385883616e-01 4.22 -8.249847013e-01 4.24 -8.139791299e-01 4.26 -8.060504615e-01 4.28 -8.011452519e-01 4.30 -7.979349285e-01 4.32 -7.926670237e-01 4.34 -7.799459360e-01 4.36 -7.658840863e-01 4.38 -7.521423637e-01 4.40 -7.387130994e-01 4.42 -7.255887559e-01 4.44 -7.127619291e-01 4.46 -7.002253492e-01 4.48 -6.879718821e-01 4.50 -6.759945304e-01 4.52 -6.642864335e-01 4.54 -6.528408680e-01 4.56 -6.416512480e-01 4.58 -6.307111244e-01 4.60 -6.200141851e-01 4.62 -6.095542540e-01 4.64 -5.993252903e-01 4.66 -5.893213879e-01 4.68 -5.795367739e-01 4.70 -5.699658077e-01 4.72 -5.606029797e-01 4.74 -5.514429098e-01 4.76 -5.424690572e-01 4.78 -5.334464479e-01 4.80 -5.236381399e-01 4.82 -5.117926720e-01 4.84 -4.961664985e-01 4.86 -4.745303421e-01 4.88 -4.441656865e-01 4.90 -4.018943381e-01 4.92 -3.442776651e-01 4.94 -2.683493593e-01 4.96 -1.738356290e-01 4.98 -6.972773286e-02 5.00 -5.041283874e-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