# 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 = SSeTe2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 2.101724079e+04 2.101724086e+04 0.96 1.846637958e+04 1.846637965e+04 0.98 1.626419470e+04 1.626419477e+04 1.00 1.436202109e+04 1.436202114e+04 1.02 1.271741567e+04 1.271741571e+04 1.04 1.129404874e+04 1.129404878e+04 1.06 1.005802871e+04 1.005802875e+04 1.08 8.977990221e+03 8.977990257e+03 1.10 8.027549586e+03 8.027549619e+03 1.12 7.186901877e+03 7.186901908e+03 1.14 6.442574840e+03 6.442574869e+03 1.16 5.784481683e+03 5.784481706e+03 1.18 5.202996503e+03 5.202996524e+03 1.20 4.688266941e+03 4.688266960e+03 1.22 4.230720528e+03 4.230720546e+03 1.24 3.821646345e+03 3.821646365e+03 1.26 3.453996653e+03 3.453996669e+03 1.28 3.122986277e+03 3.122986291e+03 1.30 2.825533905e+03 2.825533919e+03 1.32 2.559129211e+03 2.559129223e+03 1.34 2.321218951e+03 2.321218963e+03 1.36 2.109138459e+03 2.109138470e+03 1.38 1.920150632e+03 1.920150642e+03 1.40 1.751526556e+03 1.751526565e+03 1.42 1.600660469e+03 1.600660477e+03 1.44 1.465143592e+03 1.465143601e+03 1.46 1.342783031e+03 1.342783036e+03 1.48 1.231594826e+03 1.231594828e+03 1.50 1.129889184e+03 1.129889194e+03 1.52 1.036398720e+03 1.036398727e+03 1.54 9.502838092e+02 9.502838140e+02 1.56 8.710023386e+02 8.710023386e+02 1.58 7.981318642e+02 7.981318680e+02 1.60 7.312517939e+02 7.312517973e+02 1.62 6.699155615e+02 6.699155646e+02 1.64 6.136709090e+02 6.136709119e+02 1.66 5.620944786e+02 5.620944812e+02 1.68 5.148253723e+02 5.148253746e+02 1.70 4.715809267e+02 4.715809288e+02 1.72 4.321406239e+02 4.321406258e+02 1.74 3.963066198e+02 3.963066211e+02 1.76 3.638721210e+02 3.638721225e+02 1.78 3.346118581e+02 3.346118599e+02 1.80 3.082826496e+02 3.082826509e+02 1.82 2.846271840e+02 2.846271847e+02 1.84 2.633799626e+02 2.633799638e+02 1.86 2.442726294e+02 2.442726305e+02 1.88 2.270368764e+02 2.270368772e+02 1.90 2.114075838e+02 2.114075846e+02 1.92 1.971309004e+02 1.971309012e+02 1.94 1.839776529e+02 1.839776536e+02 1.96 1.717582015e+02 1.717582022e+02 1.98 1.603323940e+02 1.603323948e+02 2.00 1.496082648e+02 1.496082655e+02 2.02 1.395299751e+02 1.395299756e+02 2.04 1.300615438e+02 1.300615444e+02 2.06 1.211730495e+02 1.211730501e+02 2.08 1.128343100e+02 1.128343105e+02 2.10 1.050145130e+02 1.050145135e+02 2.12 9.768339460e+01 9.768339513e+01 2.14 9.081256200e+01 9.081256252e+01 2.16 8.437658830e+01 8.437658846e+01 2.18 7.835345017e+01 7.835345050e+01 2.20 7.272397354e+01 7.272397369e+01 2.22 6.747039070e+01 6.747039084e+01 2.24 6.257474256e+01 6.257474302e+01 2.26 5.801798100e+01 5.801798114e+01 2.28 5.377990613e+01 5.377990642e+01 2.30 4.983950898e+01 4.983950926e+01 2.32 4.617547776e+01 4.617547804e+01 2.34 4.276682662e+01 4.276682702e+01 2.36 3.959357336e+01 3.959357373e+01 2.38 3.663732703e+01 3.663732726e+01 2.40 3.388160629e+01 3.388160664e+01 2.42 3.131175894e+01 3.131175925e+01 2.44 2.891453143e+01 2.891453175e+01 2.46 2.667756965e+01 2.667756985e+01 2.48 2.458911626e+01 2.458911645e+01 2.50 2.263786629e+01 2.263786647e+01 2.52 2.081282596e+01 2.081282613e+01 2.54 1.910323893e+01 1.910323909e+01 2.56 1.749871236e+01 1.749871252e+01 2.58 1.598953224e+01 1.598953239e+01 2.60 1.456704180e+01 1.456704186e+01 2.62 1.322397423e+01 1.322397428e+01 2.64 1.195466748e+01 1.195466753e+01 2.66 1.075508656e+01 1.075508661e+01 2.68 9.622605269e+00 9.622605314e+00 2.70 8.555575668e+00 8.555575710e+00 2.72 7.552819231e+00 7.552819271e+00 2.74 6.613228650e+00 6.613228696e+00 2.76 5.735588404e+00 5.735588448e+00 2.78 4.918552604e+00 4.918552645e+00 2.80 4.160656707e+00 4.160656744e+00 2.82 3.460319263e+00 3.460319298e+00 2.84 2.815841032e+00 2.815841064e+00 2.86 2.225406004e+00 2.225406034e+00 2.88 1.687084912e+00 1.687084960e+00 2.90 1.198842034e+00 1.198842049e+00 2.92 7.585445508e-01 7.585445916e-01 2.94 3.639762148e-01 3.639762520e-01 2.96 1.285438517e-02 1.285439937e-02 2.98 -2.971488215e-01 -2.971488282e-01 3.00 -5.683818477e-01 -5.683818378e-01 3.02 -8.031857134e-01 -8.031857143e-01 3.04 -1.003864362e+00 -1.003864363e+00 3.06 -1.172654082e+00 -1.172654083e+00 3.08 -1.311695810e+00 -1.311695811e+00 3.10 -1.423013019e+00 -1.423013020e+00 3.12 -1.508499723e+00 -1.508499723e+00 3.14 -1.569922946e+00 -1.569922946e+00 3.16 -1.608942959e+00 -1.608942959e+00 3.18 -1.627151541e+00 -1.627151541e+00 3.20 -1.626123237e+00 -1.626123237e+00 3.22 -1.607467864e+00 -1.607467864e+00 3.24 -1.572867935e+00 -1.572867935e+00 3.26 -1.524087534e+00 -1.524087534e+00 3.28 -1.462952618e+00 -1.462952618e+00 3.30 -1.391318686e+00 -1.391318686e+00 3.32 -1.311043344e+00 -1.311043344e+00 3.34 -1.223966947e+00 -1.223966947e+00 3.36 -1.131895670e+00 -1.131895670e+00 3.38 -1.036583965e+00 -1.036583965e+00 3.40 -9.397161912e-01 -9.397161912e-01 3.42 -8.428876852e-01 -8.428876852e-01 3.44 -7.475856419e-01 -7.475856419e-01 3.46 -6.551702161e-01 -6.551702161e-01 3.48 -5.668563339e-01 -5.668563339e-01 3.50 -4.836967465e-01 -4.836967465e-01 3.52 -4.065669141e-01 -4.065669141e-01 3.54 -3.361523460e-01 -3.361523460e-01 3.56 -2.729390713e-01 -2.729390713e-01 3.58 -2.172079528e-01 -2.172079528e-01 3.60 -1.690336141e-01 -1.690336141e-01 3.62 -1.282888017e-01 -1.282888017e-01 3.64 -9.465505817e-02 -9.465505817e-02 3.66 -6.764058082e-02 -6.764058082e-02 3.68 -4.660601952e-02 -4.660601952e-02 3.70 -3.079858921e-02 -3.079858921e-02 3.72 -1.939408281e-02 -1.939408281e-02 3.74 -1.154502844e-02 -1.154502844e-02 3.76 -6.431360564e-03 -6.431360564e-03 3.78 -3.307944674e-03 -3.307944674e-03 3.80 -1.542012403e-03 -1.542012403e-03 3.82 -6.343168963e-04 -6.343168963e-04 3.84 -2.214249778e-04 -2.214249778e-04 3.86 -6.189445726e-05 -6.189445726e-05 3.88 -1.268997700e-05 -1.268997700e-05 3.90 -1.661401931e-06 -1.661401931e-06 3.92 -1.101135904e-07 -1.101135904e-07 3.94 -2.429776486e-09 -2.429776486e-09 3.96 -7.693449929e-12 -7.693449929e-12 3.98 -4.789159344e-16 -4.789159344e-16 4.00 -1.307674533e-24 -1.307674533e-24 4.02 -1.404561185e-51 -1.404561185e-51 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00