# 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 = SZn # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 1.444512817e+04 1.444512817e+04 nan nan 0.76 nan nan nan nan 1.229771818e+04 1.229771818e+04 nan nan 0.78 nan nan nan nan 1.051204896e+04 1.051204896e+04 nan nan 0.80 nan nan nan nan 9.010298884e+03 9.010298884e+03 nan nan 0.82 nan nan nan nan 7.743429281e+03 7.743429281e+03 nan nan 0.84 nan nan nan nan 6.675445954e+03 6.675445954e+03 nan nan 0.86 1.380312017e+04 1.380312017e+04 nan nan 5.774843745e+03 5.774843745e+03 nan nan 0.88 1.196579365e+04 1.196579365e+04 nan nan 5.013034200e+03 5.013034201e+03 nan nan 0.90 1.039674313e+04 1.039674313e+04 nan nan 4.362533272e+03 4.362533272e+03 nan nan 0.92 9.055895686e+03 9.055895686e+03 nan nan 3.802037815e+03 3.802037815e+03 nan nan 0.94 7.910364929e+03 7.910364929e+03 1.351476634e+04 1.351476634e+04 3.319017929e+03 3.319017929e+03 1.520535966e+04 1.520535966e+04 0.96 6.933681138e+03 6.933681138e+03 1.187922810e+04 1.187922810e+04 2.904236273e+03 2.904236273e+03 1.337578595e+04 1.337578595e+04 0.98 6.102518843e+03 6.102518843e+03 1.047856324e+04 1.047856324e+04 2.548151574e+03 2.548151574e+03 1.178014033e+04 1.178014033e+04 1.00 5.394886046e+03 5.394886046e+03 9.271453976e+03 9.271453976e+03 2.241337353e+03 2.241337353e+03 1.039011116e+04 1.039011116e+04 1.02 4.788389466e+03 4.788389466e+03 8.223222411e+03 8.223222411e+03 1.975576634e+03 1.975576634e+03 9.181403394e+03 9.181403394e+03 1.04 4.262086859e+03 4.262086859e+03 7.309363965e+03 7.309363966e+03 1.744416321e+03 1.744416321e+03 8.131375722e+03 8.131375722e+03 1.06 3.800676426e+03 3.800676426e+03 6.512363751e+03 6.512363751e+03 1.542796535e+03 1.542796535e+03 7.218762902e+03 7.218762902e+03 1.08 3.394980360e+03 3.394980360e+03 5.816300987e+03 5.816300987e+03 1.366595141e+03 1.366595141e+03 6.423749116e+03 6.423749116e+03 1.10 3.037909085e+03 3.037909085e+03 5.205800481e+03 5.205800481e+03 1.212550261e+03 1.212550261e+03 5.728136922e+03 5.728136922e+03 1.12 2.722266689e+03 2.722266689e+03 4.666202141e+03 4.666202141e+03 1.077712260e+03 1.077712260e+03 5.116956603e+03 5.116956603e+03 1.14 2.441212568e+03 2.441212568e+03 4.184794955e+03 4.184794955e+03 9.591429095e+02 9.591429095e+02 4.578815738e+03 4.578815738e+03 1.16 2.189218885e+03 2.189218885e+03 3.752449376e+03 3.752449376e+03 8.542178114e+02 8.542178114e+02 4.104721705e+03 4.104721705e+03 1.18 1.962368254e+03 1.962368254e+03 3.363472330e+03 3.363472330e+03 7.609507433e+02 7.609507433e+02 3.687157723e+03 3.687157723e+03 1.20 1.757761133e+03 1.757761133e+03 3.014313531e+03 3.014313531e+03 6.780197327e+02 6.780197327e+02 3.319313058e+03 3.319313058e+03 1.22 1.572935175e+03 1.572935175e+03 2.702416595e+03 2.702416595e+03 6.045855983e+02 6.045855983e+02 2.994671757e+03 2.994671757e+03 1.24 1.405937710e+03 1.405937710e+03 2.425462943e+03 2.425462943e+03 5.400235069e+02 5.400235069e+02 2.707058023e+03 2.707058023e+03 1.26 1.255450336e+03 1.255450336e+03 2.180824270e+03 2.180824270e+03 4.836582826e+02 4.836582826e+02 2.450873739e+03 2.450873739e+03 1.28 1.120508535e+03 1.120508535e+03 1.965424465e+03 1.965424465e+03 4.346740665e+02 4.346740665e+02 2.221481257e+03 2.221481257e+03 1.30 1.000111035e+03 1.000111035e+03 1.775832969e+03 1.775832969e+03 3.921125521e+02 3.921125521e+02 2.015280676e+03 2.015280676e+03 1.32 8.931166174e+02 8.931166174e+02 1.608435869e+03 1.608435869e+03 3.549023636e+02 3.549023636e+02 1.829413036e+03 1.829413036e+03 1.34 7.983001490e+02 7.983001490e+02 1.459659075e+03 1.459659075e+03 3.219327467e+02 3.219327467e+02 1.661629028e+03 1.661629028e+03 1.36 7.144557609e+02 7.144557609e+02 1.326255409e+03 1.326255409e+03 2.921829984e+02 2.921829984e+02 1.510237592e+03 1.510237592e+03 1.38 6.405124614e+02 6.405124614e+02 1.205655659e+03 1.205655659e+03 2.648803496e+02 2.648803496e+02 1.373815355e+03 1.373815355e+03 1.40 5.755915665e+02 5.755915665e+02 1.096167818e+03 1.096167818e+03 2.395904134e+02 2.395904134e+02 1.250925995e+03 1.250925995e+03 1.42 5.189373389e+02 5.189373389e+02 9.967372317e+02 9.967372317e+02 2.161414325e+02 2.161414325e+02 1.140075814e+03 1.140075814e+03 1.44 4.697786116e+02 4.697786116e+02 9.064822551e+02 9.064822551e+02 1.944591556e+02 1.944591556e+02 1.039819923e+03 1.039819923e+03 1.46 4.272597026e+02 4.272597026e+02 8.244925096e+02 8.244925096e+02 1.744854365e+02 1.744854365e+02 9.488963804e+02 9.488963804e+02 1.48 3.904459860e+02 3.904459860e+02 7.498699426e+02 7.498699426e+02 1.561679121e+02 1.561679121e+02 8.662830353e+02 8.662830353e+02 1.50 3.583585812e+02 3.583585812e+02 6.818243341e+02 6.818243341e+02 1.394556608e+02 1.394556608e+02 7.911356784e+02 7.911356784e+02 1.52 3.300333304e+02 3.300333304e+02 6.197568047e+02 6.197568047e+02 1.242925492e+02 1.242925492e+02 7.227006901e+02 7.227006901e+02 1.54 3.046006921e+02 3.046006921e+02 5.632714844e+02 5.632714844e+02 1.106127370e+02 1.106127370e+02 6.602829208e+02 6.602829208e+02 1.56 2.813641244e+02 2.813641244e+02 5.120862622e+02 5.120862622e+02 9.833915463e+01 9.833915463e+01 6.032422029e+02 6.032422029e+02 1.58 2.598386816e+02 2.598386816e+02 4.659245968e+02 4.659245968e+02 8.738315290e+01 8.738315290e+01 5.510130801e+02 5.510130801e+02 1.60 2.397313555e+02 2.397313555e+02 4.244750888e+02 4.244750888e+02 7.764497483e+01 7.764497483e+01 5.031325418e+02 5.031325418e+02 1.62 2.208904039e+02 2.208904039e+02 3.873911386e+02 3.873911386e+02 6.901539575e+01 6.901539575e+01 4.592365774e+02 4.592365774e+02 1.64 2.032467849e+02 2.032467849e+02 3.542985158e+02 3.542985158e+02 6.137887951e+01 6.137887951e+01 4.190282985e+02 4.190282985e+02 1.66 1.867599748e+02 1.867599748e+02 3.248069887e+02 3.248069887e+02 5.461832007e+01 5.461832007e+01 3.822518968e+02 3.822518968e+02 1.68 1.713951059e+02 1.713951059e+02 2.985244187e+02 2.985244187e+02 4.862068175e+01 4.862068175e+01 3.486874153e+02 3.486874153e+02 1.70 1.571202386e+02 1.571202386e+02 2.750689784e+02 2.750689784e+02 4.328169564e+01 4.328169564e+01 3.181521475e+02 3.181521475e+02 1.72 1.439046779e+02 1.439046779e+02 2.540740903e+02 2.540740903e+02 3.850735367e+01 3.850735367e+01 2.904895931e+02 2.904895931e+02 1.74 1.317156959e+02 1.317156959e+02 2.351868279e+02 2.351868279e+02 3.421241352e+01 3.421241352e+01 2.655464041e+02 2.655464041e+02 1.76 1.205154060e+02 1.205154060e+02 2.180715403e+02 2.180715403e+02 3.032020502e+01 3.032020502e+01 2.431544477e+02 2.431544477e+02 1.78 1.102591091e+02 1.102591091e+02 2.024271721e+02 2.024271721e+02 2.676626342e+01 2.676626342e+01 2.231254961e+02 2.231254961e+02 1.80 1.008946238e+02 1.008946238e+02 1.880094260e+02 1.880094260e+02 2.350252231e+01 2.350252231e+01 2.052516571e+02 2.052516571e+02 1.82 9.236202485e+01 9.236202485e+01 1.746429664e+02 1.746429664e+02 2.049832663e+01 2.049832663e+01 1.893078390e+02 1.893078390e+02 1.84 8.459386204e+01 8.459386204e+01 1.622131145e+02 1.622131145e+02 1.773658982e+01 1.773658982e+01 1.750564836e+02 1.750564836e+02 1.86 7.751611176e+01 7.751611176e+01 1.506393631e+02 1.506393631e+02 1.520672049e+01 1.520672049e+01 1.622551705e+02 1.622551705e+02 1.88 7.105014474e+01 7.105014474e+01 1.398500994e+02 1.398500994e+02 1.289907998e+01 1.289907998e+01 1.506671770e+02 1.506671770e+02 1.90 6.511594066e+01 6.511594066e+01 1.297742455e+02 1.297742455e+02 1.080337791e+01 1.080337791e+01 1.400740977e+02 1.400740977e+02 1.92 5.963654257e+01 5.963654257e+01 1.203442162e+02 1.203442162e+02 8.908744597e+00 8.908744597e+00 1.302886539e+02 1.302886539e+02 1.94 5.454322951e+01 5.454322951e+01 1.115008046e+02 1.115008046e+02 7.203829623e+00 7.203829623e+00 1.211654396e+02 1.211654396e+02 1.96 4.978016075e+01 4.978016075e+01 1.031966057e+02 1.031966057e+02 5.676913360e+00 5.676913360e+00 1.126065753e+02 1.126065753e+02 1.98 4.530678237e+01 4.530678237e+01 9.539604577e+01 9.539604577e+01 4.316092407e+00 4.316092407e+00 1.045575792e+02 1.045575792e+02 2.00 4.109693866e+01 4.109693866e+01 8.807181864e+01 8.807181864e+01 3.109544046e+00 3.109544046e+00 9.699226802e+01 9.699226802e+01 2.02 3.713543639e+01 3.713543639e+01 8.120065552e+01 8.120065552e+01 2.045847742e+00 2.045847742e+00 8.989523762e+01 8.989523762e+01 2.04 3.341377132e+01 3.341377132e+01 7.476164825e+01 7.476164825e+01 1.114298935e+00 1.114298935e+00 8.325199884e+01 8.325199884e+01 2.06 2.992616826e+01 2.992616826e+01 6.873652594e+01 6.873652594e+01 3.051025163e-01 3.051025163e-01 7.704636246e+01 7.704636246e+01 2.08 2.666712290e+01 2.666712290e+01 6.310977699e+01 6.310977699e+01 -3.906813131e-01 -3.906813131e-01 7.126000838e+01 7.126000838e+01 2.10 2.363073291e+01 2.363073291e+01 5.786789506e+01 5.786789506e+01 -9.814865598e-01 -9.814865598e-01 6.587238661e+01 6.587238661e+01 2.12 2.081066984e+01 2.081066984e+01 5.299793492e+01 5.299793492e+01 -1.475739961e+00 -1.475739961e+00 6.086073358e+01 6.086073358e+01 2.14 1.820016574e+01 1.820016574e+01 4.848608350e+01 4.848608350e+01 -1.882199822e+00 -1.882199822e+00 5.620023467e+01 5.620023467e+01 2.16 1.579199782e+01 1.579199782e+01 4.431687923e+01 4.431687923e+01 -2.209964246e+00 -2.209964246e+00 5.186438875e+01 5.186438875e+01 2.18 1.357848620e+01 1.357848620e+01 4.047300611e+01 4.047300611e+01 -2.468309451e+00 -2.468309451e+00 4.782563032e+01 4.782563032e+01 2.20 1.155150882e+01 1.155150882e+01 3.693528014e+01 3.693528014e+01 -2.666536464e+00 -2.666536464e+00 4.405624971e+01 4.405624971e+01 2.22 9.702537891e+00 9.702537891e+00 3.368271712e+01 3.368271712e+01 -2.813824593e+00 -2.813824593e+00 4.052960559e+01 4.052960559e+01 2.24 8.022703138e+00 8.022703138e+00 3.069271786e+01 3.069271786e+01 -2.919066396e+00 -2.919066396e+00 3.722153027e+01 3.722153027e+01 2.26 6.502886512e+00 6.502886512e+00 2.794141534e+01 2.794141534e+01 -2.990678899e+00 -2.990678899e+00 3.411168488e+01 3.411168488e+01 2.28 5.133851117e+00 5.133851117e+00 2.540422890e+01 2.540422890e+01 -3.036389135e+00 -3.036389135e+00 3.118446666e+01 3.118446666e+01 2.30 3.906401987e+00 3.906401987e+00 2.305665991e+01 2.305665991e+01 -3.062996225e+00 -3.062996225e+00 2.842902372e+01 2.842902372e+01 2.32 2.811567076e+00 2.811567076e+00 2.087532827e+01 2.087532827e+01 -3.076123734e+00 -3.076123734e+00 2.583818216e+01 2.583818216e+01 2.34 1.840773201e+00 1.840773201e+00 1.883917787e+01 1.883917787e+01 -3.079998155e+00 -3.079998155e+00 2.340669548e+01 2.340669548e+01 2.36 9.859763446e-01 9.859763446e-01 1.693066637e+01 1.693066637e+01 -3.077320821e+00 -3.077320821e+00 2.112974425e+01 2.112974425e+01 2.38 2.396964328e-01 2.396964328e-01 1.513662612e+01 1.513662612e+01 -3.069326843e+00 -3.069326843e+00 1.900228103e+01 1.900228103e+01 2.40 -4.050825872e-01 -4.050825872e-01 1.344842022e+01 1.344842022e+01 -3.056110678e+00 -3.056110678e+00 1.701894289e+01 1.701894289e+01 2.42 -9.551418026e-01 -9.551418026e-01 1.186116221e+01 1.186116221e+01 -3.037197360e+00 -3.037197360e+00 1.517408978e+01 1.517408978e+01 2.44 -1.417306069e+00 -1.417306069e+00 1.037221280e+01 1.037221280e+01 -3.012154030e+00 -3.012154030e+00 1.346184716e+01 1.346184716e+01 2.46 -1.798640120e+00 -1.798640120e+00 8.979687142e+00 8.979687142e+00 -2.980921178e+00 -2.980921178e+00 1.187614572e+01 1.187614572e+01 2.48 -2.106475734e+00 -2.106475734e+00 7.681671679e+00 7.681671679e+00 -2.943742373e+00 -2.943742373e+00 1.041075642e+01 1.041075642e+01 2.50 -2.348315924e+00 -2.348315924e+00 6.476092043e+00 6.476092043e+00 -2.900955356e+00 -2.900955356e+00 9.059319182e+00 9.059319182e+00 2.52 -2.531717959e+00 -2.531717959e+00 5.360739694e+00 5.360739694e+00 -2.852898949e+00 -2.852898949e+00 7.815371982e+00 7.815371982e+00 2.54 -2.664185254e+00 -2.664185254e+00 4.333273268e+00 4.333273268e+00 -2.799901974e+00 -2.799901974e+00 6.672399212e+00 6.672399212e+00 2.56 -2.753053754e+00 -2.753053754e+00 3.391213229e+00 3.391213229e+00 -2.742284220e+00 -2.742284220e+00 5.623923890e+00 5.623923890e+00 2.58 -2.805367906e+00 -2.805367906e+00 2.531938566e+00 2.531938566e+00 -2.680357672e+00 -2.680357672e+00 4.663654457e+00 4.663654457e+00 2.60 -2.827747799e+00 -2.827747799e+00 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-1.720774878e+00 -2.065576151e+00 -2.065576151e+00 -4.339313796e-01 -4.339313796e-01 2.76 -2.483807857e+00 -2.483807857e+00 -1.974031470e+00 -1.974031470e+00 -1.978163853e+00 -1.978163853e+00 -8.025055946e-01 -8.025055946e-01 2.78 -2.408818031e+00 -2.408818031e+00 -2.177011100e+00 -2.177011100e+00 -1.889366736e+00 -1.889366736e+00 -1.121590399e+00 -1.121590399e+00 2.80 -2.327979252e+00 -2.327979252e+00 -2.333211170e+00 -2.333211170e+00 -1.799477153e+00 -1.799477153e+00 -1.394060802e+00 -1.394060802e+00 2.82 -2.241355275e+00 -2.241355275e+00 -2.446077239e+00 -2.446077239e+00 -1.708790210e+00 -1.708790210e+00 -1.622690544e+00 -1.622690544e+00 2.84 -2.149331953e+00 -2.149331953e+00 -2.518984318e+00 -2.518984318e+00 -1.617604199e+00 -1.617604199e+00 -1.810148209e+00 -1.810148209e+00 2.86 -2.052505088e+00 -2.052505088e+00 -2.555226809e+00 -2.555226809e+00 -1.526220914e+00 -1.526220914e+00 -1.959013493e+00 -1.959013493e+00 2.88 -1.951551453e+00 -1.951551453e+00 -2.558019947e+00 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