# 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 = CuSMgS2 # 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 3.227173171e+02 0.92 2.984585113e+02 0.94 2.763092523e+02 0.96 2.558776824e+02 0.98 2.358148654e+02 1.00 2.162514104e+02 1.02 1.975091167e+02 1.04 1.797956271e+02 1.06 1.632323267e+02 1.08 1.478766297e+02 1.10 1.337393163e+02 1.12 1.207979314e+02 1.14 1.090070810e+02 1.16 9.830629028e+01 1.18 8.862593380e+01 1.20 7.989166349e+01 1.22 7.202766026e+01 1.24 6.495897223e+01 1.26 5.861314885e+01 1.28 5.292133207e+01 1.30 4.781892140e+01 1.32 4.324593623e+01 1.34 3.914717266e+01 1.36 3.547219572e+01 1.38 3.217521126e+01 1.40 2.921485760e+01 1.42 2.655394505e+01 1.44 2.415916409e+01 1.46 2.200078066e+01 1.48 2.005232857e+01 1.50 1.829030827e+01 1.52 1.669389843e+01 1.54 1.524468305e+01 1.56 1.392639735e+01 1.58 1.272469347e+01 1.60 1.162692577e+01 1.62 1.062195617e+01 1.64 9.699978490e+00 1.66 8.852360543e+00 1.68 8.071503384e+00 1.70 7.350715946e+00 1.72 6.684103892e+00 1.74 6.066471595e+00 1.76 5.493235619e+00 1.78 4.960348764e+00 1.80 4.464233524e+00 1.82 4.001723737e+00 1.84 3.570013687e+00 1.86 3.166613677e+00 1.88 2.789311246e+00 1.90 2.436137446e+00 1.92 2.105337445e+00 1.94 1.795344911e+00 1.96 1.504759754e+00 1.98 1.232328675e+00 2.00 9.769282344e-01 2.02 7.375500576e-01 2.04 5.132878803e-01 2.06 3.033262026e-01 2.08 1.069302297e-01 2.10 -7.657003724e-02 2.12 -2.478082840e-01 2.14 -4.073915690e-01 2.16 -5.559013895e-01 2.18 -6.938945977e-01 2.20 -8.219043123e-01 2.22 -9.404407685e-01 2.24 -1.049992164e+00 2.26 -1.151025482e+00 2.28 -1.243987286e+00 2.30 -1.329304487e+00 2.32 -1.407385095e+00 2.34 -1.478618946e+00 2.36 -1.543378395e+00 2.38 -1.602019004e+00 2.40 -1.654880197e+00 2.42 -1.702285892e+00 2.44 -1.744545124e+00 2.46 -1.781952631e+00 2.48 -1.814789433e+00 2.50 -1.843323389e+00 2.52 -1.867809725e+00 2.54 -1.888491560e+00 2.56 -1.905600399e+00 2.58 -1.919356615e+00 2.60 -1.929969915e+00 2.62 -1.937639785e+00 2.64 -1.942555923e+00 2.66 -1.944898651e+00 2.68 -1.944839320e+00 2.70 -1.942540690e+00 2.72 -1.938157301e+00 2.74 -1.931835834e+00 2.76 -1.923715448e+00 2.78 -1.913928116e+00 2.80 -1.902598935e+00 2.82 -1.889846438e+00 2.84 -1.875782883e+00 2.86 -1.860514534e+00 2.88 -1.844141935e+00 2.90 -1.826760164e+00 2.92 -1.808460903e+00 2.94 -1.789373611e+00 2.96 -1.769724139e+00 2.98 -1.749814247e+00 3.00 -1.729947273e+00 3.02 -1.710268461e+00 3.04 -1.690465639e+00 3.06 -1.669270943e+00 3.08 -1.646055064e+00 3.10 -1.622520272e+00 3.12 -1.598733390e+00 3.14 -1.574740603e+00 3.16 -1.550585185e+00 3.18 -1.526307646e+00 3.20 -1.501945870e+00 3.22 -1.477535241e+00 3.24 -1.453108776e+00 3.26 -1.428697240e+00 3.28 -1.404329263e+00 3.30 -1.380031449e+00 3.32 -1.355828481e+00 3.34 -1.331743224e+00 3.36 -1.307796815e+00 3.38 -1.284008762e+00 3.40 -1.260397025e+00 3.42 -1.236978103e+00 3.44 -1.213767112e+00 3.46 -1.190777860e+00 3.48 -1.168022924e+00 3.50 -1.145513713e+00 3.52 -1.123260539e+00 3.54 -1.101272674e+00 3.56 -1.079558416e+00 3.58 -1.058125142e+00 3.60 -1.036979363e+00 3.62 -1.016126776e+00 3.64 -9.955723127e-01 3.66 -9.753201855e-01 3.68 -9.553739336e-01 3.70 -9.357364640e-01 3.72 -9.164100918e-01 3.74 -8.973965783e-01 3.76 -8.786971675e-01 3.78 -8.603126200e-01 3.80 -8.422432460e-01 3.82 -8.244889360e-01 3.84 -8.070491903e-01 3.86 -7.899231465e-01 3.88 -7.731096065e-01 3.90 -7.566070609e-01 3.92 -7.404137126e-01 3.94 -7.245274996e-01 3.96 -7.089461159e-01 3.98 -6.936670317e-01 4.00 -6.786875118e-01 4.02 -6.640046342e-01 4.04 -6.496153062e-01 4.06 -6.355162812e-01 4.08 -6.217041727e-01 4.10 -6.081754691e-01 4.12 -5.949265471e-01 4.14 -5.819536836e-01 4.16 -5.692530680e-01 4.18 -5.568208133e-01 4.20 -5.446529662e-01 4.22 -5.327455170e-01 4.24 -5.210944088e-01 4.26 -5.096955461e-01 4.28 -4.985448028e-01 4.30 -4.876380295e-01 4.32 -4.769710608e-01 4.34 -4.665397218e-01 4.36 -4.563398340e-01 4.38 -4.463672211e-01 4.40 -4.366177144e-01 4.42 -4.270871572e-01 4.44 -4.177714100e-01 4.46 -4.086663544e-01 4.48 -3.997678966e-01 4.50 -3.910719716e-01 4.52 -3.825745461e-01 4.54 -3.742716215e-01 4.56 -3.661592366e-01 4.58 -3.582334706e-01 4.60 -3.504904447e-01 4.62 -3.429263244e-01 4.64 -3.355373217e-01 4.66 -3.283196962e-01 4.68 -3.212697569e-01 4.70 -3.143838636e-01 4.72 -3.076584277e-01 4.74 -3.010899137e-01 4.76 -2.946690469e-01 4.78 -2.882754475e-01 4.80 -2.815382325e-01 4.82 -2.738378412e-01 4.84 -2.643217822e-01 4.86 -2.519038089e-01 4.88 -2.352447779e-01 4.90 -2.127327546e-01 4.92 -1.825317652e-01 4.94 -1.428965054e-01 4.96 -9.328474864e-02 4.98 -3.788641654e-02 5.00 -6.414317321e-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