# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # composition = S2SeTe # 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 1.929624100e+04 1.929624100e+04 0.96 1.693874987e+04 1.693874987e+04 0.98 1.491576394e+04 1.491576394e+04 1.00 1.317944448e+04 1.317944448e+04 1.02 1.168880454e+04 1.168880454e+04 1.04 1.040668827e+04 1.040668827e+04 1.06 9.296130165e+03 9.296130165e+03 1.08 8.322246598e+03 8.322246598e+03 1.10 7.458043793e+03 7.458043793e+03 1.12 6.686384433e+03 6.686384433e+03 1.14 5.996612454e+03 5.996612454e+03 1.16 5.380385176e+03 5.380385176e+03 1.18 4.829503702e+03 4.829503702e+03 1.20 4.335821919e+03 4.335821919e+03 1.22 3.892251803e+03 3.892251803e+03 1.24 3.493504402e+03 3.493504402e+03 1.26 3.136095485e+03 3.136095485e+03 1.28 2.817574813e+03 2.817574813e+03 1.30 2.535534458e+03 2.535534458e+03 1.32 2.287169866e+03 2.287169866e+03 1.34 2.069305551e+03 2.069305551e+03 1.36 1.878542023e+03 1.878542023e+03 1.38 1.711427392e+03 1.711427392e+03 1.40 1.564596035e+03 1.564596035e+03 1.42 1.434783734e+03 1.434783734e+03 1.44 1.318800824e+03 1.318800824e+03 1.46 1.213703052e+03 1.213703052e+03 1.48 1.117102940e+03 1.117102940e+03 1.50 1.027376911e+03 1.027376911e+03 1.52 9.436137415e+02 9.436137415e+02 1.54 8.653772679e+02 8.653772679e+02 1.56 7.924681964e+02 7.924681964e+02 1.58 7.247589834e+02 7.247589834e+02 1.60 6.621154451e+02 6.621154451e+02 1.62 6.043770582e+02 6.043770582e+02 1.64 5.513592472e+02 5.513592472e+02 1.66 5.028621156e+02 5.028621156e+02 1.68 4.586811365e+02 4.586811365e+02 1.70 4.186150376e+02 4.186150376e+02 1.72 3.824646805e+02 3.824646805e+02 1.74 3.500215660e+02 3.500215660e+02 1.76 3.210543758e+02 3.210543758e+02 1.78 2.953014310e+02 2.953014310e+02 1.80 2.724674877e+02 2.724674877e+02 1.82 2.522241099e+02 2.522241099e+02 1.84 2.342158669e+02 2.342158669e+02 1.86 2.180737197e+02 2.180737197e+02 1.88 2.034361916e+02 2.034361916e+02 1.90 1.899768129e+02 1.899768129e+02 1.92 1.774316828e+02 1.774316828e+02 1.94 1.656165527e+02 1.656165527e+02 1.96 1.544244929e+02 1.544244929e+02 1.98 1.438059209e+02 1.438059209e+02 2.00 1.337427255e+02 1.337427255e+02 2.02 1.242275314e+02 1.242275314e+02 2.04 1.152537939e+02 1.152537939e+02 2.06 1.068137229e+02 1.068137229e+02 2.08 9.889800366e+01 9.889800366e+01 2.10 9.149558220e+01 9.149558220e+01 2.12 8.459345318e+01 8.459345318e+01 2.14 7.817645723e+01 7.817645723e+01 2.16 7.222709770e+01 7.222709770e+01 2.18 6.672539110e+01 6.672539110e+01 2.20 6.164877296e+01 6.164877296e+01 2.22 5.697208965e+01 5.697208965e+01 2.24 5.266771808e+01 5.266771808e+01 2.26 4.870586562e+01 4.870586562e+01 2.28 4.505510918e+01 4.505510918e+01 2.30 4.168322545e+01 4.168322545e+01 2.32 3.855833206e+01 3.855833206e+01 2.34 3.565028564e+01 3.565028564e+01 2.36 3.293216068e+01 3.293216068e+01 2.38 3.038148218e+01 3.038148218e+01 2.40 2.798078988e+01 2.798078988e+01 2.42 2.571722482e+01 2.571722482e+01 2.44 2.358126796e+01 2.358126796e+01 2.46 2.156532058e+01 2.156532058e+01 2.48 1.966283944e+01 1.966283944e+01 2.50 1.786800734e+01 1.786800734e+01 2.52 1.617550344e+01 1.617550344e+01 2.54 1.458030226e+01 1.458030226e+01 2.56 1.307762835e+01 1.307762835e+01 2.58 1.166306168e+01 1.166306168e+01 2.60 1.033268383e+01 1.033268383e+01 2.62 9.083188074e+00 9.083188074e+00 2.64 7.911926306e+00 7.911926306e+00 2.66 6.816869798e+00 6.816869798e+00 2.68 5.796472693e+00 5.796472693e+00 2.70 4.849460501e+00 4.849460501e+00 2.72 3.974606461e+00 3.974606461e+00 2.74 3.170572382e+00 3.170572382e+00 2.76 2.435846964e+00 2.435846964e+00 2.78 1.768743505e+00 1.768743505e+00 2.80 1.167403436e+00 1.167403436e+00 2.82 6.297924231e-01 6.297924231e-01 2.84 1.536955595e-01 1.536955595e-01 2.86 -2.632856273e-01 -2.632856273e-01 2.88 -6.237338666e-01 -6.237338666e-01 2.90 -9.304141413e-01 -9.304141413e-01 2.92 -1.186268589e+00 -1.186268589e+00 2.94 -1.394407889e+00 -1.394407889e+00 2.96 -1.558098716e+00 -1.558098716e+00 2.98 -1.680746840e+00 -1.680746840e+00 3.00 -1.765875509e+00 -1.765875509e+00 3.02 -1.817098796e+00 -1.817098796e+00 3.04 -1.838089710e+00 -1.838089710e+00 3.06 -1.832543015e+00 -1.832543015e+00 3.08 -1.804132939e+00 -1.804132939e+00 3.10 -1.756466223e+00 -1.756466223e+00 3.12 -1.693031398e+00 -1.693031398e+00 3.14 -1.617145646e+00 -1.617145646e+00 3.16 -1.531901248e+00 -1.531901248e+00 3.18 -1.440114362e+00 -1.440114362e+00 3.20 -1.344279667e+00 -1.344279667e+00 3.22 -1.246535183e+00 -1.246535183e+00 3.24 -1.148642109e+00 -1.148642109e+00 3.26 -1.051984430e+00 -1.051984430e+00 3.28 -9.575919153e-01 -9.575919153e-01 3.30 -8.661873535e-01 -8.661873535e-01 3.32 -7.782542655e-01 -7.782542655e-01 3.34 -6.941155586e-01 -6.941155586e-01 3.36 -6.140090174e-01 -6.140090174e-01 3.38 -5.381460058e-01 -5.381460058e-01 3.40 -4.667474252e-01 -4.667474252e-01 3.42 -4.000605132e-01 -4.000605132e-01 3.44 -3.383601115e-01 -3.383601115e-01 3.46 -2.819298870e-01 -2.819298870e-01 3.48 -2.310223872e-01 -2.310223872e-01 3.50 -1.858127373e-01 -1.858127373e-01 3.52 -1.463653832e-01 -1.463653832e-01 3.54 -1.126197053e-01 -1.126197053e-01 3.56 -8.438773142e-02 -8.438773142e-02 3.58 -6.135840023e-02 -6.135840023e-02 3.60 -4.310778583e-02 -4.310778583e-02 3.62 -2.911612339e-02 -2.911612339e-02 3.64 -1.879218697e-02 -1.879218697e-02 3.66 -1.150470233e-02 -1.150470233e-02 3.68 -6.619049674e-03 -6.619049674e-03 3.70 -3.535630047e-03 -3.535630047e-03 3.72 -1.724454703e-03 -1.724454703e-03 3.74 -7.498175724e-04 -7.498175724e-04 3.76 -2.805665494e-04 -2.805665494e-04 3.78 -8.572761104e-05 -8.572761104e-05 3.80 -1.979016218e-05 -1.979016218e-05 3.82 -3.068485241e-06 -3.068485241e-06 3.84 -2.645801402e-07 -2.645801402e-07 3.86 -9.134975230e-09 -9.134975230e-09 3.88 -6.729164225e-11 -6.729164225e-11 3.90 -2.663868407e-14 -2.663868407e-14 3.92 -1.380614237e-20 -1.380614237e-20 3.94 -4.139661204e-36 -4.139661204e-36 3.96 -1.245324048e-137 -1.245324048e-137 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 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 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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