# 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 = AlSMgS2 # 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 2.737716744e+02 0.92 2.543800629e+02 0.94 2.365886616e+02 0.96 2.202442948e+02 0.98 2.050405984e+02 1.00 1.905526908e+02 1.02 1.768483442e+02 1.04 1.639764544e+02 1.06 1.519544629e+02 1.08 1.407767716e+02 1.10 1.304213147e+02 1.12 1.208546542e+02 1.14 1.120359045e+02 1.16 1.039197284e+02 1.18 9.645859652e+01 1.20 8.960446621e+01 1.22 8.331000443e+01 1.24 7.752945391e+01 1.26 7.221929675e+01 1.28 6.731519037e+01 1.30 6.275288435e+01 1.32 5.851354300e+01 1.34 5.457709888e+01 1.36 5.092268820e+01 1.38 4.752948928e+01 1.40 4.437729452e+01 1.42 4.144688159e+01 1.44 3.872023499e+01 1.46 3.618065910e+01 1.48 3.381281286e+01 1.50 3.160269007e+01 1.52 2.953756367e+01 1.54 2.760590689e+01 1.56 2.579730172e+01 1.58 2.410234198e+01 1.60 2.251253569e+01 1.62 2.102021071e+01 1.64 1.961842567e+01 1.66 1.830088747e+01 1.68 1.706187665e+01 1.70 1.589618035e+01 1.72 1.479903276e+01 1.74 1.376606288e+01 1.76 1.279324884e+01 1.78 1.187687832e+01 1.80 1.101351447e+01 1.82 1.019996662e+01 1.84 9.433265227e+00 1.86 8.710640488e+00 1.88 8.029504058e+00 1.90 7.387433464e+00 1.92 6.782158739e+00 1.94 6.211550923e+00 1.96 5.673612132e+00 1.98 5.166466887e+00 2.00 4.688354492e+00 2.02 4.237622270e+00 2.04 3.812719474e+00 2.06 3.412191764e+00 2.08 3.034676128e+00 2.10 2.678896162e+00 2.12 2.343657652e+00 2.14 2.027844390e+00 2.16 1.730414189e+00 2.18 1.450395069e+00 2.20 1.186881580e+00 2.22 9.390312544e-01 2.24 7.060611665e-01 2.26 4.872435840e-01 2.28 2.818970806e-01 2.30 8.937698006e-02 2.32 -9.093292981e-02 2.34 -2.596226743e-01 2.36 -4.172571182e-01 2.38 -5.643769541e-01 2.40 -7.014996530e-01 2.42 -8.291203831e-01 2.44 -9.477128927e-01 2.46 -1.057730357e+00 2.48 -1.159606192e+00 2.50 -1.253754826e+00 2.52 -1.340572491e+00 2.54 -1.420437993e+00 2.56 -1.493713337e+00 2.58 -1.560744425e+00 2.60 -1.621861722e+00 2.62 -1.677380878e+00 2.64 -1.727603334e+00 2.66 -1.772816897e+00 2.68 -1.813296305e+00 2.70 -1.849303759e+00 2.72 -1.881089441e+00 2.74 -1.908892016e+00 2.76 -1.932939102e+00 2.78 -1.953447736e+00 2.80 -1.970624811e+00 2.82 -1.984667508e+00 2.84 -1.995763696e+00 2.86 -2.004092337e+00 2.88 -2.009823864e+00 2.90 -2.013120599e+00 2.92 -2.014137432e+00 2.94 -2.013020394e+00 2.96 -2.009912589e+00 2.98 -2.004951002e+00 3.00 -1.998266573e+00 3.02 -1.989981600e+00 3.04 -1.980204120e+00 3.06 -1.969017832e+00 3.08 -1.956510998e+00 3.10 -1.942811203e+00 3.12 -1.928011237e+00 3.14 -1.912198757e+00 3.16 -1.895456829e+00 3.18 -1.877864135e+00 3.20 -1.859495165e+00 3.22 -1.840420407e+00 3.24 -1.820706528e+00 3.26 -1.800416546e+00 3.28 -1.779609993e+00 3.30 -1.758343079e+00 3.32 -1.736668836e+00 3.34 -1.714637271e+00 3.36 -1.692295501e+00 3.38 -1.669687885e+00 3.40 -1.646856156e+00 3.42 -1.623839535e+00 3.44 -1.600674856e+00 3.46 -1.577396667e+00 3.48 -1.554037342e+00 3.50 -1.530627178e+00 3.52 -1.507194480e+00 3.54 -1.483765642e+00 3.56 -1.460365096e+00 3.58 -1.437015579e+00 3.60 -1.413740026e+00 3.62 -1.390557033e+00 3.64 -1.367484783e+00 3.66 -1.344540030e+00 3.68 -1.321738149e+00 3.70 -1.299093181e+00 3.72 -1.276617874e+00 3.74 -1.254323723e+00 3.76 -1.232220991e+00 3.78 -1.210318728e+00 3.80 -1.188624771e+00 3.82 -1.167145726e+00 3.84 -1.145886930e+00 3.86 -1.124852376e+00 3.88 -1.104044588e+00 3.90 -1.083464435e+00 3.92 -1.063110830e+00 3.94 -1.042980265e+00 3.96 -1.023066067e+00 3.98 -1.003357162e+00 4.00 -9.838359250e-01 4.02 -9.644741678e-01 4.04 -9.452249168e-01 4.06 -9.260030580e-01 4.08 -9.066288469e-01 4.10 -8.865789037e-01 4.12 -8.597647717e-01 4.14 -8.426132760e-01 4.16 -8.261885197e-01 4.18 -8.101310064e-01 4.20 -7.942930987e-01 4.22 -7.786044688e-01 4.24 -7.630585962e-01 4.26 -7.477245440e-01 4.28 -7.327590166e-01 4.30 -7.184019517e-01 4.32 -7.049351375e-01 4.34 -6.924630484e-01 4.36 -6.803284882e-01 4.38 -6.684072503e-01 4.40 -6.566964673e-01 4.42 -6.451934432e-01 4.44 -6.338955966e-01 4.46 -6.228004225e-01 4.48 -6.119054640e-01 4.50 -6.012082931e-01 4.52 -5.907064964e-01 4.54 -5.803976662e-01 4.56 -5.702793929e-01 4.58 -5.603492611e-01 4.60 -5.506048467e-01 4.62 -5.410437152e-01 4.64 -5.316634212e-01 4.66 -5.224615085e-01 4.68 -5.134355105e-01 4.70 -5.045829514e-01 4.72 -4.959013474e-01 4.74 -4.873882080e-01 4.76 -4.790350827e-01 4.78 -4.707193431e-01 4.80 -4.620602775e-01 4.82 -4.524101197e-01 4.84 -4.408245946e-01 4.86 -4.259438631e-01 4.88 -4.057399887e-01 4.90 -3.771257314e-01 4.92 -3.355449421e-01 4.94 -2.749952489e-01 4.96 -1.898216047e-01 4.98 -8.252936590e-02 5.00 -8.535066956e-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