# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = S2Zn # 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 2.741159333e+04 0.82 2.361943039e+04 0.84 2.038954740e+04 0.86 1.764457217e+04 0.88 1.531607306e+04 0.90 1.333349578e+04 0.92 1.163597562e+04 0.94 1.018110790e+04 0.96 8.936956826e+03 0.98 7.873750785e+03 1.00 6.961791152e+03 1.02 6.174511792e+03 1.04 5.491578000e+03 1.06 4.897478805e+03 1.08 4.378378732e+03 1.10 3.921718385e+03 1.12 3.516183870e+03 1.14 3.152468063e+03 1.16 2.824272665e+03 1.18 2.527729135e+03 1.20 2.260387607e+03 1.22 2.020626537e+03 1.24 1.807124476e+03 1.26 1.618355839e+03 1.28 1.452413269e+03 1.30 1.307008409e+03 1.32 1.179544176e+03 1.34 1.067283509e+03 1.36 9.676323157e+02 1.38 8.784730303e+02 1.40 7.983453595e+02 1.42 7.262690353e+02 1.44 6.613807705e+02 1.46 6.027798211e+02 1.48 5.495779745e+02 1.50 5.010039699e+02 1.52 4.564989226e+02 1.54 4.157332664e+02 1.56 3.785123220e+02 1.58 3.446610256e+02 1.60 3.139808443e+02 1.62 2.862482338e+02 1.64 2.612206775e+02 1.66 2.386465595e+02 1.68 2.182774408e+02 1.70 1.998785979e+02 1.72 1.832323205e+02 1.74 1.681336265e+02 1.76 1.543879480e+02 1.78 1.418181983e+02 1.80 1.302753006e+02 1.82 1.196433976e+02 1.84 1.098347070e+02 1.86 1.007760378e+02 1.88 9.239738396e+01 1.90 8.463015446e+01 1.92 7.741135284e+01 1.94 7.068839264e+01 1.96 6.442201834e+01 1.98 5.858544714e+01 2.00 5.315978073e+01 2.02 4.812896669e+01 2.04 4.347760630e+01 2.06 3.919086791e+01 2.08 3.525450372e+01 2.10 3.165443258e+01 2.12 2.837601136e+01 2.14 2.540334806e+01 2.16 2.271896692e+01 2.18 2.030376846e+01 2.20 1.813709233e+01 2.22 1.619685557e+01 2.24 1.445979742e+01 2.26 1.290187540e+01 2.28 1.149884359e+01 2.30 1.022704531e+01 2.32 9.064410337e+00 2.34 7.991577142e+00 2.36 6.992952511e+00 2.38 6.057400166e+00 2.40 5.178206154e+00 2.42 4.352140935e+00 2.44 3.577901167e+00 2.46 2.854703789e+00 2.48 2.181673066e+00 2.50 1.557837814e+00 2.52 9.822008609e-01 2.54 4.537448552e-01 2.56 -2.857511772e-02 2.58 -4.658389867e-01 2.60 -8.591689720e-01 2.62 -1.209736500e+00 2.64 -1.518768769e+00 2.66 -1.787554895e+00 2.68 -2.017451615e+00 2.70 -2.209888191e+00 2.72 -2.366371099e+00 2.74 -2.488487556e+00 2.76 -2.577908254e+00 2.78 -2.636389165e+00 2.80 -2.665772093e+00 2.82 -2.667984110e+00 2.84 -2.645035152e+00 2.86 -2.599014364e+00 2.88 -2.532084467e+00 2.90 -2.446474204e+00 2.92 -2.344468683e+00 2.94 -2.228397491e+00 2.96 -2.100620449e+00 2.98 -1.963510962e+00 3.00 -1.819436931e+00 3.02 -1.670739255e+00 3.04 -1.519708043e+00 3.06 -1.368556740e+00 3.08 -1.219394445e+00 3.10 -1.074196863e+00 3.12 -9.347764115e-01 3.14 -8.027521911e-01 3.16 -6.795206459e-01 3.18 -5.662279560e-01 3.20 -4.637453774e-01 3.22 -3.726489949e-01 3.24 -2.932056202e-01 3.26 -2.253668740e-01 3.28 -1.687737912e-01 3.30 -1.227744983e-01 3.32 -8.645742180e-02 3.34 -5.870179926e-02 3.36 -3.824550746e-02 3.38 -2.376701771e-02 3.40 -1.397362590e-02 3.42 -7.683118409e-03 3.44 -3.883589148e-03 3.46 -1.760287146e-03 3.48 -6.907943655e-04 3.50 -2.236088136e-04 3.52 -5.575421474e-05 3.54 -9.663660988e-06 3.56 -9.882570540e-07 3.58 -4.506801940e-08 3.60 -5.445065838e-10 3.62 -5.854556911e-13 3.64 -3.631707040e-18 3.66 -1.120795482e-29 3.68 -1.812674060e-76 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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