# 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 = AlSSiS2 # 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 2.783355725e+02 0.92 2.591134744e+02 0.94 2.403740826e+02 0.96 2.223852822e+02 0.98 2.053169309e+02 1.00 1.892672405e+02 1.02 1.742815563e+02 1.04 1.603668831e+02 1.06 1.475030536e+02 1.08 1.356512604e+02 1.10 1.247605302e+02 1.12 1.147725840e+02 1.14 1.056254409e+02 1.16 9.725604991e+01 1.18 8.960216742e+01 1.20 8.260365945e+01 1.22 7.620336289e+01 1.24 7.034761619e+01 1.26 6.498654280e+01 1.28 6.007415273e+01 1.30 5.556831483e+01 1.32 5.143063718e+01 1.34 4.762628669e+01 1.36 4.412377109e+01 1.38 4.089469880e+01 1.40 3.791353092e+01 1.42 3.515733368e+01 1.44 3.260553735e+01 1.46 3.023970702e+01 1.48 2.804332710e+01 1.50 2.600160127e+01 1.52 2.410126920e+01 1.54 2.233043918e+01 1.56 2.067843687e+01 1.58 1.913566942e+01 1.60 1.769350364e+01 1.62 1.634415768e+01 1.64 1.508060482e+01 1.66 1.389648837e+01 1.68 1.278604654e+01 1.70 1.174404645e+01 1.72 1.076572591e+01 1.74 9.846742565e+00 1.76 8.983129124e+00 1.78 8.171254202e+00 1.80 7.407788008e+00 1.82 6.689672206e+00 1.84 6.014093498e+00 1.86 5.378460418e+00 1.88 4.780382856e+00 1.90 4.217654036e+00 1.92 3.688234539e+00 1.94 3.190238123e+00 1.96 2.721919109e+00 1.98 2.281661079e+00 2.00 1.867966726e+00 2.02 1.479448708e+00 2.04 1.114820456e+00 2.06 7.728819749e-01 2.08 4.525073460e-01 2.10 1.526245195e-01 2.12 -1.277907832e-01 2.14 -3.897170695e-01 2.16 -6.340889899e-01 2.18 -8.617991713e-01 2.20 -1.073699981e+00 2.22 -1.270605221e+00 2.24 -1.453291748e+00 2.26 -1.622501037e+00 2.28 -1.778940676e+00 2.30 -1.923285802e+00 2.32 -2.056180482e+00 2.34 -2.178239033e+00 2.36 -2.290047294e+00 2.38 -2.392163843e+00 2.40 -2.485121165e+00 2.42 -2.569426775e+00 2.44 -2.645564292e+00 2.46 -2.713994470e+00 2.48 -2.775156192e+00 2.50 -2.829467413e+00 2.52 -2.877326076e+00 2.54 -2.919110979e+00 2.56 -2.955182618e+00 2.58 -2.985883985e+00 2.60 -3.011541340e+00 2.62 -3.032464946e+00 2.64 -3.048949780e+00 2.66 -3.061276207e+00 2.68 -3.069710631e+00 2.70 -3.074506116e+00 2.72 -3.075902986e+00 2.74 -3.074129393e+00 2.76 -3.069401866e+00 2.78 -3.061925835e+00 2.80 -3.051896136e+00 2.82 -3.039497489e+00 2.84 -3.024904959e+00 2.86 -3.008284400e+00 2.88 -2.989792878e+00 2.90 -2.969579072e+00 2.92 -2.947783665e+00 2.94 -2.924539714e+00 2.96 -2.899973005e+00 2.98 -2.874202393e+00 3.00 -2.847340126e+00 3.02 -2.819492160e+00 3.04 -2.790758450e+00 3.06 -2.761233243e+00 3.08 -2.731005345e+00 3.10 -2.700158383e+00 3.12 -2.668771056e+00 3.14 -2.636917370e+00 3.16 -2.604666868e+00 3.18 -2.572084851e+00 3.20 -2.539232579e+00 3.22 -2.506167477e+00 3.24 -2.472943321e+00 3.26 -2.439610422e+00 3.28 -2.406215798e+00 3.30 -2.372803342e+00 3.32 -2.339413980e+00 3.34 -2.306085819e+00 3.36 -2.272854297e+00 3.38 -2.239752316e+00 3.40 -2.206810378e+00 3.42 -2.174056708e+00 3.44 -2.141517372e+00 3.46 -2.109216398e+00 3.48 -2.077175878e+00 3.50 -2.045416077e+00 3.52 -2.013955530e+00 3.54 -1.982811137e+00 3.56 -1.951998254e+00 3.58 -1.921530777e+00 3.60 -1.891421228e+00 3.62 -1.861680829e+00 3.64 -1.832319577e+00 3.66 -1.803346318e+00 3.68 -1.774768809e+00 3.70 -1.746593788e+00 3.72 -1.718827032e+00 3.74 -1.691473414e+00 3.76 -1.664536960e+00 3.78 -1.638020903e+00 3.80 -1.611927730e+00 3.82 -1.586259231e+00 3.84 -1.561016544e+00 3.86 -1.536200196e+00 3.88 -1.511810149e+00 3.90 -1.487845832e+00 3.92 -1.464306182e+00 3.94 -1.441189677e+00 3.96 -1.418494371e+00 3.98 -1.396217922e+00 4.00 -1.374357623e+00 4.02 -1.352910433e+00 4.04 -1.331872999e+00 4.06 -1.311241684e+00 4.08 -1.291012590e+00 4.10 -1.271181582e+00 4.12 -1.251744304e+00 4.14 -1.232696207e+00 4.16 -1.214032562e+00 4.18 -1.195748480e+00 4.20 -1.177838930e+00 4.22 -1.160298751e+00 4.24 -1.143122674e+00 4.26 -1.126305328e+00 4.28 -1.109841259e+00 4.30 -1.093724940e+00 4.32 -1.077950784e+00 4.34 -1.062513154e+00 4.36 -1.047406374e+00 4.38 -1.032624739e+00 4.40 -1.018162523e+00 4.42 -1.004013987e+00 4.44 -9.901733913e-01 4.46 -9.766349961e-01 4.48 -9.633930735e-01 4.50 -9.504419121e-01 4.52 -9.377758231e-01 4.54 -9.253891460e-01 4.56 -9.132762536e-01 4.58 -9.014315568e-01 4.60 -8.898495087e-01 4.62 -8.785246093e-01 4.64 -8.674514084e-01 4.66 -8.566245097e-01 4.68 -8.460385732e-01 4.70 -8.356883188e-01 4.72 -8.255685280e-01 4.74 -8.156740470e-01 4.76 -8.059996543e-01 4.78 -7.965372702e-01 4.80 -7.872643624e-01 4.82 -7.780851582e-01 4.84 -7.686160073e-01 4.86 -7.576506528e-01 4.88 -7.421277800e-01 4.90 -7.155137673e-01 4.92 -6.658399171e-01 4.94 -5.745149362e-01 4.96 -4.194219944e-01 4.98 -1.936524293e-01 5.00 -1.130814513e-22 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