# 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 = CdSe # 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 2.019846169e+04 2.019846169e+04 nan nan 0.76 nan nan nan nan 1.715795877e+04 1.715795877e+04 nan nan 0.78 nan nan nan nan 1.462308354e+04 1.462308354e+04 nan nan 0.80 nan nan nan nan 1.251647401e+04 1.251647401e+04 nan nan 0.82 nan nan nan nan 1.076876915e+04 1.076876915e+04 nan nan 0.84 nan nan nan nan 9.313663671e+03 9.313663671e+03 nan nan 0.86 1.925351622e+04 1.925351622e+04 nan nan 8.089965099e+03 8.089965099e+03 nan nan 0.88 1.679335379e+04 1.679335379e+04 nan nan 7.051360303e+03 7.051360303e+03 nan nan 0.90 1.468674932e+04 1.468674932e+04 nan nan 6.163062792e+03 6.163062792e+03 nan nan 0.92 1.285956138e+04 1.285956138e+04 nan nan 5.394278319e+03 5.394278319e+03 nan nan 0.94 1.126316531e+04 1.126316531e+04 1.907790881e+04 1.907790881e+04 4.723071033e+03 4.723071033e+03 2.110654252e+04 2.110654252e+04 0.96 9.872859275e+03 9.872859275e+03 1.675080094e+04 1.675080094e+04 4.137547547e+03 4.137547547e+03 1.858501470e+04 1.858501470e+04 0.98 8.670031477e+03 8.670031477e+03 1.473788007e+04 1.473788007e+04 3.628715515e+03 3.628715515e+03 1.641637566e+04 1.641637566e+04 1.00 7.634510707e+03 7.634510707e+03 1.299824373e+04 1.299824373e+04 3.187389526e+03 3.187389526e+03 1.454165459e+04 1.454165459e+04 1.02 6.743339123e+03 6.743339123e+03 1.149745394e+04 1.149745394e+04 2.805461433e+03 2.805461433e+03 1.290730864e+04 1.290730864e+04 1.04 5.973058843e+03 5.973058843e+03 1.020678938e+04 1.020678938e+04 2.476188399e+03 2.476188399e+03 1.147503779e+04 1.147503779e+04 1.06 5.303276196e+03 5.303276196e+03 9.096688491e+03 9.096688491e+03 2.192596208e+03 2.192596208e+03 1.021880760e+04 1.021880760e+04 1.08 4.719219888e+03 4.719219888e+03 8.135258421e+03 8.135258421e+03 1.946971415e+03 1.946971415e+03 9.116706135e+03 9.116706135e+03 1.10 4.210053375e+03 4.210053375e+03 7.291260410e+03 7.291260410e+03 1.731701362e+03 1.731701362e+03 8.147929741e+03 8.147929741e+03 1.12 3.765911991e+03 3.765911991e+03 6.540583685e+03 6.540583685e+03 1.541071627e+03 1.541071627e+03 7.293471319e+03 7.293471319e+03 1.14 3.377382601e+03 3.377382601e+03 5.870115250e+03 5.870115250e+03 1.372158582e+03 1.372158582e+03 6.537270551e+03 6.537270550e+03 1.16 3.036853108e+03 3.036853108e+03 5.272598372e+03 5.272598372e+03 1.223338073e+03 1.223338073e+03 5.867026101e+03 5.867026101e+03 1.18 2.738733856e+03 2.738733856e+03 4.741698613e+03 4.741698613e+03 1.092928747e+03 1.092928747e+03 5.272738131e+03 5.272738131e+03 1.20 2.477661839e+03 2.477661839e+03 4.270938535e+03 4.270938535e+03 9.789737764e+02 9.789737764e+02 4.744795913e+03 4.744795913e+03 1.22 2.247595573e+03 2.247595573e+03 3.853016322e+03 3.853016322e+03 8.792517706e+02 8.792517706e+02 4.274257324e+03 4.274257324e+03 1.24 2.042126904e+03 2.042126904e+03 3.479998270e+03 3.479998270e+03 7.914509047e+02 7.914509047e+02 3.853892056e+03 3.853892056e+03 1.26 1.855478226e+03 1.855478226e+03 3.144694686e+03 3.144694686e+03 7.135222537e+02 7.135222537e+02 3.478492081e+03 3.478492081e+03 1.28 1.683793781e+03 1.683793781e+03 2.842183750e+03 2.842183750e+03 6.440058317e+02 6.440058317e+02 3.144094684e+03 3.144094684e+03 1.30 1.525368970e+03 1.525368970e+03 2.569827861e+03 2.569827861e+03 5.819887617e+02 5.819887617e+02 2.847250696e+03 2.847250696e+03 1.32 1.379470830e+03 1.379470830e+03 2.325758069e+03 2.325758069e+03 5.267444537e+02 5.267444537e+02 2.584486879e+03 2.584486879e+03 1.34 1.245507473e+03 1.245507473e+03 2.108033007e+03 2.108033007e+03 4.775631455e+02 4.775631455e+02 2.352018204e+03 2.352018204e+03 1.36 1.122898080e+03 1.122898080e+03 1.914597738e+03 1.914597738e+03 4.337675354e+02 4.337675354e+02 2.145737485e+03 2.145737485e+03 1.38 1.011076420e+03 1.011076420e+03 1.743288057e+03 1.743288057e+03 3.947213901e+02 3.947213901e+02 1.961513701e+03 1.961513701e+03 1.40 9.094871520e+02 9.094871520e+02 1.591791098e+03 1.591791098e+03 3.598148339e+02 3.598148339e+02 1.795696592e+03 1.795696592e+03 1.42 8.175943616e+02 8.175943616e+02 1.457651310e+03 1.457651310e+03 3.284676633e+02 3.284676633e+02 1.645388146e+03 1.645388146e+03 1.44 7.348972124e+02 7.348972124e+02 1.338338275e+03 1.338338275e+03 3.001503136e+02 3.001503136e+02 1.508316115e+03 1.508316115e+03 1.46 6.609152978e+02 6.609152978e+02 1.231315854e+03 1.231315854e+03 2.743831450e+02 2.743831450e+02 1.382769484e+03 1.382769484e+03 1.48 5.951450767e+02 5.951450767e+02 1.134143210e+03 1.134143210e+03 2.507236253e+02 2.507236253e+02 1.267616935e+03 1.267616935e+03 1.50 5.370312647e+02 5.370312647e+02 1.044705861e+03 1.044705861e+03 2.287953044e+02 2.287953044e+02 1.162092202e+03 1.162092202e+03 1.52 4.859708370e+02 4.859708370e+02 9.614964334e+02 9.614964334e+02 2.083483425e+02 2.083483425e+02 1.065566044e+03 1.065566044e+03 1.54 4.413289517e+02 4.413289517e+02 8.836607150e+02 8.836607150e+02 1.892645869e+02 1.892645869e+02 9.774527229e+02 9.774527229e+02 1.56 4.024512748e+02 4.024512748e+02 8.107461512e+02 8.107461512e+02 1.714871715e+02 1.714871715e+02 8.971429068e+02 8.971429068e+02 1.58 3.686640501e+02 3.686640501e+02 7.424837105e+02 7.424837105e+02 1.549652236e+02 1.549652236e+02 8.239677172e+02 8.239677172e+02 1.60 3.392627456e+02 3.392627456e+02 6.787123139e+02 6.787123139e+02 1.396446480e+02 1.396446480e+02 7.572106623e+02 7.572106623e+02 1.62 3.135085797e+02 3.135085797e+02 6.193184342e+02 6.193184342e+02 1.254700477e+02 1.254700477e+02 6.961560194e+02 6.961560194e+02 1.64 2.906547999e+02 2.906547999e+02 5.641946179e+02 5.641946179e+02 1.123871562e+02 1.123871562e+02 6.401543770e+02 6.401543770e+02 1.66 2.700019407e+02 2.700019407e+02 5.132300157e+02 5.132300157e+02 1.003446226e+02 1.003446226e+02 5.886684195e+02 5.886684195e+02 1.68 2.509677156e+02 2.509677156e+02 4.663096057e+02 4.663096057e+02 8.929438546e+01 8.929438546e+01 5.412606820e+02 5.412606820e+02 1.70 2.331501580e+02 2.331501580e+02 4.233120162e+02 4.233120162e+02 7.919097812e+01 7.919097812e+01 4.975389109e+02 4.975389109e+02 1.72 2.163451660e+02 2.163451660e+02 3.841081504e+02 3.841081504e+02 6.999127358e+01 6.999127358e+01 4.571336236e+02 4.571336236e+02 1.74 2.004843799e+02 2.004843799e+02 3.485618961e+02 3.485618961e+02 6.165507648e+01 6.165507648e+01 4.197254344e+02 4.197254344e+02 1.76 1.855422995e+02 1.855422995e+02 3.165296050e+02 3.165296050e+02 5.414483301e+01 5.414483301e+01 3.850757164e+02 3.850757164e+02 1.78 1.714950046e+02 1.714950046e+02 2.878552177e+02 2.878552177e+02 4.742318571e+01 4.742318571e+01 3.530255888e+02 3.530255888e+02 1.80 1.583154909e+02 1.583154909e+02 2.623619628e+02 2.623619628e+02 4.144917448e+01 4.144917448e+01 3.234591753e+02 3.234591753e+02 1.82 1.459738910e+02 1.459738910e+02 2.398449800e+02 2.398449800e+02 3.617530262e+01 3.617530262e+01 2.962674235e+02 2.962674235e+02 1.84 1.344380656e+02 1.344380656e+02 2.200677854e+02 2.200677854e+02 3.154657543e+01 3.154657543e+01 2.713377639e+02 2.713377639e+02 1.86 1.236744857e+02 1.236744857e+02 2.027616564e+02 2.027616564e+02 2.750073455e+01 2.750073455e+01 2.485550893e+02 2.485550893e+02 1.88 1.136492644e+02 1.136492644e+02 1.876274084e+02 1.876274084e+02 2.396926083e+01 2.396926083e+01 2.278032132e+02 2.278032132e+02 1.90 1.043290540e+02 1.043290540e+02 1.743411227e+02 1.743411227e+02 2.087947321e+01 2.087947321e+01 2.089659127e+02 2.089659127e+02 1.92 9.568145609e+01 9.568145609e+01 1.625663658e+02 1.625663658e+02 1.815815749e+01 1.815815749e+01 1.919276245e+02 1.919276245e+02 1.94 8.767476146e+01 8.767476146e+01 1.519753558e+02 1.519753558e+02 1.573691544e+01 1.573691544e+01 1.765731362e+02 1.765731362e+02 1.96 8.027732489e+01 8.027732489e+01 1.422790204e+02 1.422790204e+02 1.355860389e+01 1.355860389e+01 1.627858531e+02 1.627858531e+02 1.98 7.345723780e+01 7.345723780e+01 1.332587901e+02 1.332587901e+02 1.158270413e+01 1.158270413e+01 1.504454643e+02 1.504454643e+02 2.00 6.718248016e+01 6.718248016e+01 1.247830929e+02 1.247830929e+02 9.786149473e+00 9.786149473e+00 1.394260655e+02 1.394260655e+02 2.02 6.142090657e+01 6.142090657e+01 1.167925539e+02 1.167925539e+02 8.157769725e+00 8.157769725e+00 1.295951070e+02 1.295951070e+02 2.04 5.613947161e+01 5.613947161e+01 1.092638104e+02 1.092638104e+02 6.690329900e+00 6.690329900e+00 1.208132549e+02 1.208132549e+02 2.06 5.130278423e+01 5.130278423e+01 1.021832262e+02 1.021832262e+02 5.376501465e+00 5.376501465e+00 1.129355397e+02 1.129355397e+02 2.08 4.687182750e+01 4.687182750e+01 9.553858360e+01 9.553858360e+01 4.208430373e+00 4.208430373e+00 1.058153345e+02 1.058153345e+02 2.10 4.280394991e+01 4.280394991e+01 8.931683141e+01 8.931683141e+01 3.177797449e+00 3.177797449e+00 9.931293954e+01 9.931293954e+01 2.12 3.905454192e+01 3.905454192e+01 8.350334800e+01 8.350334800e+01 2.275827023e+00 2.275827023e+00 9.330778418e+01 9.330778418e+01 2.14 3.558004537e+01 3.558004537e+01 7.808176965e+01 7.808176965e+01 1.493306846e+00 1.493306846e+00 8.770917854e+01 8.770917854e+01 2.16 3.234178202e+01 3.234178202e+01 7.303392374e+01 7.303392374e+01 8.206274805e-01 8.206274805e-01 8.245876011e+01 8.245876011e+01 2.18 2.930967528e+01 2.930967528e+01 6.833983155e+01 6.833983155e+01 2.478468666e-01 2.478468666e-01 7.752161061e+01 7.752161061e+01 2.20 2.646424671e+01 2.646424671e+01 6.397780836e+01 6.397780836e+01 -2.352131547e-01 -2.352131547e-01 7.287289690e+01 7.287289690e+01 2.22 2.379535334e+01 2.379535334e+01 5.992468762e+01 5.992468762e+01 -6.388316928e-01 -6.388316928e-01 6.849053408e+01 6.849053408e+01 2.24 2.129807859e+01 2.129807859e+01 5.615618982e+01 5.615618982e+01 -9.732108831e-01 -9.732108831e-01 6.435404601e+01 6.435404601e+01 2.26 1.896881857e+01 1.896881857e+01 5.264744112e+01 5.264744112e+01 -1.248257716e+00 -1.248257716e+00 6.044461946e+01 6.044461946e+01 2.28 1.680378628e+01 1.680378628e+01 4.937361652e+01 4.937361652e+01 -1.473340319e+00 -1.473340319e+00 5.674499891e+01 5.674499891e+01 2.30 1.479886405e+01 1.479886405e+01 4.631063854e+01 4.631063854e+01 -1.657050345e+00 -1.657050345e+00 5.323945624e+01 5.323945624e+01 2.32 1.294959115e+01 1.294959115e+01 4.343581493e+01 4.343581493e+01 -1.807019270e+00 -1.807019270e+00 4.991404742e+01 4.991404742e+01 2.34 1.125114267e+01 1.125114267e+01 4.072827798e+01 4.072827798e+01 -1.929838399e+00 -1.929838399e+00 4.675701620e+01 4.675701620e+01 2.36 9.698312135e+00 9.698312135e+00 3.816913800e+01 3.816913800e+01 -2.031102293e+00 -2.031102293e+00 4.375899056e+01 4.375899056e+01 2.38 8.285499052e+00 8.285499052e+00 3.574141208e+01 3.574141208e+01 -2.115527820e+00 -2.115527820e+00 4.091274432e+01 4.091274432e+01 2.40 7.006702267e+00 7.006702267e+00 3.342996693e+01 3.342996693e+01 -2.187037638e+00 -2.187037638e+00 3.821252811e+01 3.821252811e+01 2.42 5.855520298e+00 5.855520298e+00 3.122172100e+01 3.122172100e+01 -2.248726613e+00 -2.248726613e+00 3.565321719e+01 3.565321719e+01 2.44 4.825159978e+00 4.825159978e+00 2.910607144e+01 2.910607144e+01 -2.302771097e+00 -2.302771097e+00 3.322965731e+01 3.322965731e+01 2.46 3.908455082e+00 3.908455082e+00 2.707522887e+01 2.707522887e+01 -2.350427576e+00 -2.350427576e+00 3.093640991e+01 3.093640991e+01 2.48 3.097896934e+00 3.097896934e+00 2.512417792e+01 2.512417792e+01 -2.392193630e+00 -2.392193630e+00 2.876776176e+01 2.876776176e+01 2.50 2.385679300e+00 2.385679300e+00 2.325018159e+01 2.325018159e+01 -2.428105419e+00 -2.428105419e+00 2.671780101e+01 2.671780101e+01 2.52 1.763760040e+00 1.763760040e+00 2.145195914e+01 2.145195914e+01 -2.458074037e+00 -2.458074037e+00 2.478050597e+01 2.478050597e+01 2.54 1.223941877e+00 1.223941877e+00 1.972886076e+01 1.972886076e+01 -2.482116536e+00 -2.482116536e+00 2.294984509e+01 2.294984509e+01 2.56 7.579739217e-01 7.579739217e-01 1.808035939e+01 1.808035939e+01 -2.500396697e+00 -2.500396697e+00 2.121987853e+01 2.121987853e+01 2.58 3.576739873e-01 3.576739873e-01 1.650589999e+01 1.650589999e+01 -2.513146782e+00 -2.513146782e+00 1.958484669e+01 1.958484669e+01 2.60 1.506876593e-02 1.506876593e-02 1.500489715e+01 1.500489715e+01 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