# 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 = SeZn # 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 1.553937185e+04 1.553937185e+04 nan nan 0.76 nan nan nan nan 1.322721896e+04 1.322721896e+04 nan nan 0.78 nan nan nan nan 1.131765977e+04 1.131765977e+04 nan nan 0.80 nan nan nan nan 9.719451111e+03 9.719451111e+03 nan nan 0.82 nan nan nan nan 8.369880545e+03 8.369880545e+03 nan nan 0.84 nan nan nan nan 7.226094612e+03 7.226094612e+03 nan nan 0.86 1.493031544e+04 1.493031544e+04 nan nan 6.253263533e+03 6.253263533e+03 nan nan 0.88 1.296315981e+04 1.296315981e+04 nan nan 5.425120092e+03 5.425120092e+03 nan nan 0.90 1.126908138e+04 1.126908138e+04 nan nan 4.719737596e+03 4.719737596e+03 nan nan 0.92 9.814920898e+03 9.814920898e+03 nan nan 4.115418619e+03 4.115418619e+03 nan nan 0.94 8.569877054e+03 8.569877054e+03 1.459006118e+04 1.459006118e+04 3.594332592e+03 3.594332592e+03 1.635811050e+04 1.635811050e+04 0.96 7.504079338e+03 7.504079338e+03 1.281183581e+04 1.281183581e+04 3.145411577e+03 3.145411577e+03 1.442774328e+04 1.442774328e+04 0.98 6.591215251e+03 6.591215251e+03 1.128981121e+04 1.128981121e+04 2.760423604e+03 2.760423604e+03 1.273881162e+04 1.273881162e+04 1.00 5.810598018e+03 5.810598018e+03 9.984338438e+03 9.984338438e+03 2.430104193e+03 2.430104193e+03 1.126034978e+04 1.126034978e+04 1.02 5.144133769e+03 5.144133769e+03 8.855653712e+03 8.855653712e+03 2.144693465e+03 2.144693465e+03 9.966423273e+03 9.966423273e+03 1.04 4.572784229e+03 4.572784229e+03 7.870439992e+03 7.870439992e+03 1.896088425e+03 1.896088425e+03 8.834432638e+03 8.834432638e+03 1.06 4.078079998e+03 4.078079998e+03 7.007757651e+03 7.007757651e+03 1.679087361e+03 1.679087361e+03 7.844671248e+03 7.844671248e+03 1.08 3.645888096e+03 3.645888096e+03 6.254269709e+03 6.254269709e+03 1.490033552e+03 1.490033552e+03 6.979764856e+03 6.979764856e+03 1.10 3.267386801e+03 3.267386801e+03 5.597286017e+03 5.597286017e+03 1.325406876e+03 1.325406876e+03 6.223592716e+03 6.223592716e+03 1.12 2.935720095e+03 2.935720095e+03 5.023211115e+03 5.023211115e+03 1.181794001e+03 1.181794001e+03 5.560341575e+03 5.560341575e+03 1.14 2.643467002e+03 2.643467002e+03 4.517934203e+03 4.517934203e+03 1.055931688e+03 1.055931688e+03 4.975860786e+03 4.975860786e+03 1.16 2.382939954e+03 2.382939954e+03 4.067959810e+03 4.067959810e+03 9.446717634e+02 9.446717634e+02 4.459349811e+03 4.459349811e+03 1.18 2.147799106e+03 2.147799106e+03 3.662717690e+03 3.662717690e+03 8.453461744e+02 8.453461744e+02 4.002998321e+03 4.002998321e+03 1.20 1.934214680e+03 1.934214680e+03 3.296188819e+03 3.296188819e+03 7.562185488e+02 7.562185488e+02 3.600488679e+03 3.600488679e+03 1.22 1.740110239e+03 1.740110239e+03 2.965471900e+03 2.965471900e+03 6.763298300e+02 6.763298300e+02 3.246027520e+03 3.246027520e+03 1.24 1.563804227e+03 1.563804227e+03 2.668488732e+03 2.668488732e+03 6.050458964e+02 6.050458964e+02 2.933738155e+03 2.933738155e+03 1.26 1.403709789e+03 1.403709789e+03 2.403219418e+03 2.403219418e+03 5.418461625e+02 5.418461625e+02 2.657689070e+03 2.657689070e+03 1.28 1.258475959e+03 1.258475959e+03 2.167499624e+03 2.167499624e+03 4.862089826e+02 4.862089826e+02 2.412253328e+03 2.412253328e+03 1.30 1.127056737e+03 1.127056737e+03 1.958886643e+03 1.958886643e+03 4.375150877e+02 4.375150877e+02 2.192526614e+03 2.192526614e+03 1.32 1.008586174e+03 1.008586174e+03 1.774638153e+03 1.774638153e+03 3.950106899e+02 3.950106899e+02 1.994598303e+03 1.994598303e+03 1.34 9.022094174e+02 9.022094174e+02 1.611725273e+03 1.611725273e+03 3.578134649e+02 3.578134649e+02 1.815447141e+03 1.815447141e+03 1.36 8.070546431e+02 8.070546431e+02 1.466879878e+03 1.466879878e+03 3.249538580e+02 3.249538580e+02 1.652822945e+03 1.652822945e+03 1.38 7.222871287e+02 7.222871287e+02 1.336830403e+03 1.336830403e+03 2.954667324e+02 2.954667324e+02 1.505200713e+03 1.505200713e+03 1.40 6.471513400e+02 6.471513400e+02 1.218760868e+03 1.218760868e+03 2.685293276e+02 2.685293276e+02 1.371450438e+03 1.371450438e+03 1.42 5.809649002e+02 5.809649002e+02 1.110719066e+03 1.110719066e+03 2.435841958e+02 2.435841958e+02 1.250508046e+03 1.250508046e+03 1.44 5.230732048e+02 5.230732048e+02 1.011587372e+03 1.011587372e+03 2.203474163e+02 2.203474163e+02 1.141257689e+03 1.141257689e+03 1.46 4.727952980e+02 4.727952980e+02 9.206705578e+02 9.206705578e+02 1.987041516e+02 1.987041516e+02 1.042526859e+03 1.042526859e+03 1.48 4.293702925e+02 4.293702925e+02 8.373852986e+02 8.373852986e+02 1.786084352e+02 1.786084352e+02 9.531431625e+02 9.531431625e+02 1.50 3.919276546e+02 3.919276546e+02 7.611590577e+02 7.611590577e+02 1.600319644e+02 1.600319644e+02 8.720087868e+02 8.720087868e+02 1.52 3.595019062e+02 3.595019062e+02 6.914284602e+02 6.914284602e+02 1.429464131e+02 1.429464131e+02 7.981631212e+02 7.981631212e+02 1.54 3.310893160e+02 3.310893160e+02 6.276758999e+02 6.276758999e+02 1.273179963e+02 1.273179963e+02 7.308058248e+02 7.308058248e+02 1.56 3.057460691e+02 3.057460691e+02 5.694714892e+02 5.694714892e+02 1.131056401e+02 1.131056401e+02 6.692602627e+02 6.692602627e+02 1.58 2.827052866e+02 2.827052866e+02 5.164901788e+02 5.164901788e+02 1.002600527e+02 1.002600527e+02 6.129072531e+02 6.129072531e+02 1.60 2.614447596e+02 2.614447596e+02 4.684835201e+02 4.684835201e+02 8.872302988e+01 8.872302988e+01 5.611622290e+02 5.611622290e+02 1.62 2.416451322e+02 2.416451322e+02 4.252229328e+02 4.252229328e+02 7.842704478e+01 7.842704478e+01 5.135164071e+02 5.135164071e+02 1.64 2.230995037e+02 2.230995037e+02 3.864604391e+02 3.864604391e+02 6.929521800e+01 6.929521800e+01 4.695832274e+02 4.695832274e+02 1.66 2.056758929e+02 2.056758929e+02 3.519201663e+02 3.519201663e+02 6.124177447e+01 6.124177447e+01 4.290978833e+02 4.290978833e+02 1.68 1.893053575e+02 1.893053575e+02 3.213002012e+02 3.213002012e+02 5.417309216e+01 5.417309216e+01 3.918677827e+02 3.918677827e+02 1.70 1.739570255e+02 1.739570255e+02 2.942744313e+02 2.942744313e+02 4.798940370e+01 4.798940370e+01 3.577279405e+02 3.577279405e+02 1.72 1.596133834e+02 1.596133834e+02 2.704927915e+02 2.704927915e+02 4.258709728e+01 4.258709728e+01 3.265293637e+02 3.265293637e+02 1.74 1.462586290e+02 1.462586290e+02 2.495809433e+02 2.495809433e+02 3.786138399e+01 3.786138399e+01 2.981366170e+02 2.981366170e+02 1.76 1.338745429e+02 1.338745429e+02 2.311431142e+02 2.311431142e+02 3.370900472e+01 3.370900472e+01 2.724217164e+02 2.724217164e+02 1.78 1.224386913e+02 1.224386913e+02 2.147722979e+02 2.147722979e+02 3.003101695e+01 3.003101695e+01 2.492546643e+02 2.492546643e+02 1.80 1.119235179e+02 1.119235179e+02 2.000709626e+02 2.000709626e+02 2.673668118e+01 2.673668118e+01 2.284931990e+02 2.284931990e+02 1.82 1.022955787e+02 1.022955787e+02 1.866841432e+02 1.866841432e+02 2.374963616e+01 2.374963616e+01 2.099761816e+02 2.099761816e+02 1.84 9.351482701e+01 9.351482701e+01 1.743372075e+02 1.743372075e+02 2.101458234e+01 2.101458234e+01 1.935216139e+02 1.935216139e+02 1.86 8.553402309e+01 8.553402309e+01 1.628553714e+02 1.628553714e+02 1.849902468e+01 1.849902468e+01 1.789269878e+02 1.789269878e+02 1.88 7.829838434e+01 7.829838434e+01 1.521441918e+02 1.521441918e+02 1.618658968e+01 1.618658968e+01 1.659714880e+02 1.659714880e+02 1.90 7.174565693e+01 7.174565693e+01 1.421441187e+02 1.421441187e+02 1.406662203e+01 1.406662203e+01 1.544210740e+02 1.544210740e+02 1.92 6.580686243e+01 6.580686243e+01 1.327997957e+02 1.327997957e+02 1.212865384e+01 1.212865384e+01 1.440377086e+02 1.440377086e+02 1.94 6.040803756e+01 6.040803756e+01 1.240543259e+02 1.240543259e+02 1.036179578e+01 1.036179578e+01 1.345934680e+02 1.345934680e+02 1.96 5.547328281e+01 5.547328281e+01 1.158512303e+02 1.158512303e+02 8.754936221e+00 8.754936221e+00 1.258884666e+02 1.258884666e+02 1.98 5.092926384e+01 5.092926384e+01 1.081372941e+02 1.081372941e+02 7.296948030e+00 7.296948030e+00 1.177681838e+02 1.177681838e+02 2.00 4.671082526e+01 4.671082526e+01 1.008655342e+02 1.008655342e+02 5.976981235e+00 5.976981235e+00 1.101323062e+02 1.101323062e+02 2.02 4.276650224e+01 4.276650224e+01 9.399754644e+01 9.399754644e+01 4.784825679e+00 4.784825679e+00 1.029280123e+02 1.029280123e+02 2.04 3.906172709e+01 3.906172709e+01 8.750438183e+01 8.750438183e+01 3.711275328e+00 3.711275328e+00 9.613043067e+01 9.613043067e+01 2.06 3.557746155e+01 3.557746155e+01 8.136554530e+01 8.136554530e+01 2.748369947e+00 2.748369947e+00 8.972450668e+01 8.972450668e+01 2.08 3.230430426e+01 3.230430426e+01 7.556668748e+01 7.556668748e+01 1.889366521e+00 1.889366521e+00 8.369694183e+01 8.369694183e+01 2.10 2.923599927e+01 2.923599927e+01 7.009715989e+01 7.009715989e+01 1.128370088e+00 1.128370088e+00 7.803382160e+01 7.803382160e+01 2.12 2.636635382e+01 2.636635382e+01 6.494801172e+01 6.494801172e+01 4.597619781e-01 4.597619781e-01 7.271997100e+01 7.271997100e+01 2.14 2.368879133e+01 2.368879133e+01 6.011045824e+01 6.011045824e+01 -1.222456897e-01 -1.222456897e-01 6.773887653e+01 6.773887653e+01 2.16 2.119635410e+01 2.119635410e+01 5.557505453e+01 5.557505453e+01 -6.237234688e-01 -6.237234688e-01 6.307272776e+01 6.307272776e+01 2.18 1.888169927e+01 1.888169927e+01 5.133146294e+01 5.133146294e+01 -1.050954144e+00 -1.050954144e+00 5.870254402e+01 5.870254402e+01 2.20 1.673711024e+01 1.673711024e+01 4.736839336e+01 4.736839336e+01 -1.410369383e+00 -1.410369383e+00 5.460841037e+01 5.460841037e+01 2.22 1.475453178e+01 1.475453178e+01 4.367356487e+01 4.367356487e+01 -1.708502142e+00 -1.708502142e+00 5.076984080e+01 5.076984080e+01 2.24 1.292563528e+01 1.292563528e+01 4.023369300e+01 4.023369300e+01 -1.951932332e+00 -1.951932332e+00 4.716627638e+01 4.716627638e+01 2.26 1.124192110e+01 1.124192110e+01 3.703451426e+01 3.703451426e+01 -2.147222272e+00 -2.147222272e+00 4.377770499e+01 4.377770499e+01 2.28 9.694862674e+00 9.694862674e+00 3.406086044e+01 3.406086044e+01 -2.300840831e+00 -2.300840831e+00 4.058535680e+01 4.058535680e+01 2.30 8.276091802e+00 8.276091802e+00 3.129679717e+01 3.129679717e+01 -2.419074820e+00 -2.419074820e+00 3.757238897e+01 3.757238897e+01 2.32 6.977614010e+00 6.977614010e+00 2.872584286e+01 2.872584286e+01 -2.507926050e+00 -2.507926050e+00 3.472443654e+01 3.472443654e+01 2.34 5.792026697e+00 5.792026697e+00 2.633128251e+01 2.633128251e+01 -2.572993057e+00 -2.572993057e+00 3.202989829e+01 3.202989829e+01 2.36 4.712693641e+00 4.712693641e+00 2.409658510e+01 2.409658510e+01 -2.619338723e+00 -2.619338723e+00 2.947986640e+01 2.947986640e+01 2.38 3.733815310e+00 3.733815310e+00 2.200591906e+01 2.200591906e+01 -2.651349832e+00 -2.651349832e+00 2.706769258e+01 2.706769258e+01 2.40 2.850341638e+00 2.850341638e+00 2.004473623e+01 2.004473623e+01 -2.672602962e+00 -2.672602962e+00 2.478828382e+01 2.478828382e+01 2.42 2.057720221e+00 2.057720221e+00 1.820035833e+01 1.820035833e+01 -2.685762588e+00 -2.685762588e+00 2.263733281e+01 2.263733281e+01 2.44 1.351556879e+00 1.351556879e+00 1.646245884e+01 1.646245884e+01 -2.692548680e+00 -2.692548680e+00 2.061076329e+01 2.061076329e+01 2.46 7.273347872e-01 7.273347872e-01 1.482330220e+01 1.482330220e+01 -2.693814185e+00 -2.693814185e+00 1.870452416e+01 1.870452416e+01 2.48 1.803018004e-01 1.803018004e-01 1.327761472e+01 1.327761472e+01 -2.689754763e+00 -2.689754763e+00 1.691457696e+01 1.691457696e+01 2.50 -2.945069068e-01 -2.945069068e-01 1.182205350e+01 1.182205350e+01 -2.680223312e+00 -2.680223312e+00 1.523688598e+01 1.523688598e+01 2.52 -7.022181305e-01 -7.022181305e-01 1.045441344e+01 1.045441344e+01 -2.665051374e+00 -2.665051374e+00 1.366737220e+01 1.366737220e+01 2.54 -1.048081070e+00 -1.048081070e+00 9.172876408e+00 9.172876408e+00 -2.644243185e+00 -2.644243185e+00 1.220185555e+01 1.220185555e+01 2.56 -1.337427129e+00 -1.337427129e+00 7.975579014e+00 7.975579014e+00 -2.617979653e+00 -2.617979653e+00 1.083601753e+01 1.083601753e+01 2.58 -1.575623159e+00 -1.575623159e+00 6.860506420e+00 6.860506420e+00 -2.586519949e+00 -2.586519949e+00 9.565407891e+00 9.565407891e+00 2.60 -1.768017704e+00 -1.768017704e+00 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