# 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 = 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 2024-11-27 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 2.825420291e+04 2.825420243e+04 nan nan 0.72 nan nan nan nan 2.384961600e+04 2.384961573e+04 nan nan 0.74 nan nan nan nan 2.019846073e+04 2.019846035e+04 nan nan 0.76 nan nan nan nan 1.715795789e+04 1.715795769e+04 nan nan 0.78 nan nan nan nan 1.462308285e+04 1.462308257e+04 nan nan 0.80 nan nan nan nan 1.251647346e+04 1.251647313e+04 nan nan 0.82 2.559743366e+04 2.559743384e+04 nan nan 1.076876862e+04 1.076876846e+04 nan nan 0.84 2.215500262e+04 2.215500287e+04 nan nan 9.313663221e+03 9.313663076e+03 nan nan 0.86 1.925351499e+04 1.925351522e+04 nan nan 8.089964711e+03 8.089964583e+03 nan nan 0.88 1.679335276e+04 1.679335289e+04 2.843579091e+04 2.843579163e+04 7.051359968e+03 7.051359855e+03 nan nan 0.90 1.468674838e+04 1.468674857e+04 2.485348499e+04 2.485348564e+04 6.163062500e+03 6.163062400e+03 2.746050376e+04 2.746050301e+04 0.92 1.285956055e+04 1.285956073e+04 2.176186163e+04 2.176186221e+04 5.394278065e+03 5.394277976e+03 2.404129627e+04 2.404129561e+04 0.94 1.126316462e+04 1.126316471e+04 1.907790745e+04 1.907790797e+04 4.723070813e+03 4.723070735e+03 2.110654155e+04 2.110654107e+04 0.96 9.872858656e+03 9.872858771e+03 1.675079974e+04 1.675080021e+04 4.137547343e+03 4.137547297e+03 1.858501385e+04 1.858501342e+04 0.98 8.670030942e+03 8.670031033e+03 1.473787902e+04 1.473787944e+04 3.628715337e+03 3.628715297e+03 1.641637493e+04 1.641637453e+04 1.00 7.634510230e+03 7.634510328e+03 1.299824280e+04 1.299824318e+04 3.187389371e+03 3.187389335e+03 1.454165395e+04 1.454165359e+04 1.02 6.743338702e+03 6.743338792e+03 1.149745311e+04 1.149745346e+04 2.805461297e+03 2.805461265e+03 1.290730812e+04 1.290730770e+04 1.04 5.973058467e+03 5.973058552e+03 1.020678865e+04 1.020678896e+04 2.476188279e+03 2.476188251e+03 1.147503729e+04 1.147503699e+04 1.06 5.303275861e+03 5.303275939e+03 9.096687834e+03 9.096688123e+03 2.192596103e+03 2.192596077e+03 1.021880717e+04 1.021880689e+04 1.08 4.719219595e+03 4.719219657e+03 8.135257833e+03 8.135258096e+03 1.946971322e+03 1.946971300e+03 9.116705752e+03 9.116705502e+03 1.10 4.210053108e+03 4.210053176e+03 7.291259874e+03 7.291260129e+03 1.731701281e+03 1.731701258e+03 8.147929403e+03 8.147929175e+03 1.12 3.765911756e+03 3.765911810e+03 6.540583257e+03 6.540583382e+03 1.541071550e+03 1.541071540e+03 7.293471048e+03 7.293470783e+03 1.14 3.377382390e+03 3.377382440e+03 5.870114866e+03 5.870114980e+03 1.372158513e+03 1.372158505e+03 6.537270286e+03 6.537270095e+03 1.16 3.036852917e+03 3.036852964e+03 5.272597981e+03 5.272598177e+03 1.223338023e+03 1.223337993e+03 5.867025912e+03 5.867025646e+03 1.18 2.738733684e+03 2.738733727e+03 4.741698300e+03 4.741698398e+03 1.092928702e+03 1.092928676e+03 5.272737907e+03 5.272737777e+03 1.20 2.477661683e+03 2.477661723e+03 4.270938253e+03 4.270938344e+03 9.789737280e+02 9.789737214e+02 4.744795715e+03 4.744795595e+03 1.22 2.247595430e+03 2.247595468e+03 3.853016034e+03 3.853016184e+03 8.792517274e+02 8.792517213e+02 4.274257127e+03 4.274257057e+03 1.24 2.042126774e+03 2.042126810e+03 3.479998040e+03 3.479998117e+03 7.914508666e+02 7.914508598e+02 3.853891944e+03 3.853891751e+03 1.26 1.855478107e+03 1.855478140e+03 3.144694424e+03 3.144694603e+03 7.135222194e+02 7.135222133e+02 3.478491954e+03 3.478491834e+03 1.28 1.683793676e+03 1.683793702e+03 2.842183561e+03 2.842183628e+03 6.440058008e+02 6.440057953e+02 3.144094530e+03 3.144094501e+03 1.30 1.525368875e+03 1.525368899e+03 2.569827690e+03 2.569827752e+03 5.819887339e+02 5.819887289e+02 2.847250582e+03 2.847250505e+03 1.32 1.379470743e+03 1.379470766e+03 2.325757893e+03 2.325757992e+03 5.267444286e+02 5.267444240e+02 2.584486789e+03 2.584486695e+03 1.34 1.245507394e+03 1.245507416e+03 2.108032866e+03 2.108032919e+03 4.775631227e+02 4.775631186e+02 2.352018133e+03 2.352018025e+03 1.36 1.122898009e+03 1.122898029e+03 1.914597593e+03 1.914597676e+03 4.337675147e+02 4.337675109e+02 2.145737392e+03 2.145737350e+03 1.38 1.011076357e+03 1.011076375e+03 1.743287954e+03 1.743287974e+03 3.947213699e+02 3.947213691e+02 1.961513643e+03 1.961513552e+03 1.40 9.094870944e+02 9.094871113e+02 1.591790980e+03 1.591791045e+03 3.598148192e+02 3.598148108e+02 1.795696519e+03 1.795696477e+03 1.42 8.175943096e+02 8.175943253e+02 1.457651223e+03 1.457651241e+03 3.284676463e+02 3.284676457e+02 1.645388100e+03 1.645388020e+03 1.44 7.348971657e+02 7.348971804e+02 1.338338182e+03 1.338338224e+03 3.001502994e+02 3.001502959e+02 1.508316060e+03 1.508316011e+03 1.46 6.609152558e+02 6.609152694e+02 1.231315792e+03 1.231315785e+03 2.743831307e+02 2.743831301e+02 1.382769434e+03 1.382769388e+03 1.48 5.951450388e+02 5.951450515e+02 1.134143132e+03 1.134143168e+03 2.507236106e+02 2.507236130e+02 1.267616890e+03 1.267616847e+03 1.50 5.370312304e+02 5.370312423e+02 1.044705788e+03 1.044705822e+03 2.287952943e+02 2.287952897e+02 1.162092166e+03 1.162092116e+03 1.52 4.859708059e+02 4.859708170e+02 9.614963663e+02 9.614963978e+02 2.083483320e+02 2.083483303e+02 1.065566007e+03 1.065565969e+03 1.54 4.413289234e+02 4.413289338e+02 8.836606699e+02 8.836606657e+02 1.892645773e+02 1.892645757e+02 9.774526891e+02 9.774526547e+02 1.56 4.024512488e+02 4.024512586e+02 8.107460942e+02 8.107461215e+02 1.714871629e+02 1.714871614e+02 8.971428801e+02 8.971428401e+02 1.58 3.686640270e+02 3.686640346e+02 7.424836651e+02 7.424836765e+02 1.549652157e+02 1.549652144e+02 8.239676819e+02 8.239676669e+02 1.60 3.392627204e+02 3.392627351e+02 6.787122539e+02 6.787123014e+02 1.396446409e+02 1.396446396e+02 7.572106403e+02 7.572106057e+02 1.62 3.135085561e+02 3.135085700e+02 6.193183962e+02 6.193184062e+02 1.254700412e+02 1.254700401e+02 6.961559995e+02 6.961559672e+02 1.64 2.906547812e+02 2.906547876e+02 5.641945768e+02 5.641945989e+02 1.123871502e+02 1.123871497e+02 6.401543589e+02 6.401543287e+02 1.66 2.700019238e+02 2.700019286e+02 5.132299782e+02 5.132299987e+02 1.003446171e+02 1.003446167e+02 5.886684008e+02 5.886683774e+02 1.68 2.509676967e+02 2.509677073e+02 4.663095714e+02 4.663095904e+02 8.929437996e+01 8.929438077e+01 5.412606671e+02 5.412606409e+02 1.70 2.331501402e+02 2.331501502e+02 4.233119890e+02 4.233119986e+02 7.919097319e+01 7.919097393e+01 4.975388953e+02 4.975388750e+02 1.72 2.163451499e+02 2.163451582e+02 3.841081257e+02 3.841081346e+02 6.999126918e+01 6.999126986e+01 4.571336095e+02 4.571335906e+02 1.74 2.004843663e+02 2.004843712e+02 3.485618701e+02 3.485618853e+02 6.165507302e+01 6.165507271e+01 4.197254160e+02 4.197254096e+02 1.76 1.855422868e+02 1.855422914e+02 3.165295814e+02 3.165295954e+02 5.414482952e+01 5.414483008e+01 3.850757032e+02 3.850756902e+02 1.78 1.714949927e+02 1.714949970e+02 2.878551990e+02 2.878552062e+02 4.742318307e+01 4.742318266e+01 3.530255768e+02 3.530255646e+02 1.80 1.583154799e+02 1.583154839e+02 2.623619457e+02 2.623619525e+02 4.144917214e+01 4.144917177e+01 3.234591645e+02 3.234591532e+02 1.82 1.459738807e+02 1.459738845e+02 2.398449618e+02 2.398449731e+02 3.617530055e+01 3.617530021e+01 2.962674123e+02 2.962674046e+02 1.84 1.344380560e+02 1.344380596e+02 2.200677685e+02 2.200677792e+02 3.154657359e+01 3.154657328e+01 2.713377551e+02 2.713377452e+02 1.86 1.236744768e+02 1.236744802e+02 2.027616430e+02 2.027616486e+02 2.750073292e+01 2.750073263e+01 2.485550794e+02 2.485550741e+02 1.88 1.136492561e+02 1.136492593e+02 1.876273958e+02 1.876274011e+02 2.396925938e+01 2.396925911e+01 2.278032074e+02 2.278031961e+02 1.90 1.043290466e+02 1.043290489e+02 1.743411090e+02 1.743411179e+02 2.087947190e+01 2.087947166e+01 2.089659046e+02 2.089659000e+02 1.92 9.568144920e+01 9.568145141e+01 1.625663543e+02 1.625663598e+02 1.815815628e+01 1.815815615e+01 1.919276190e+02 1.919276108e+02 1.94 8.767475505e+01 8.767475712e+01 1.519753450e+02 1.519753502e+02 1.573691435e+01 1.573691423e+01 1.765731294e+02 1.765731254e+02 1.96 8.027731868e+01 8.027732112e+01 1.422790101e+02 1.422790151e+02 1.355860291e+01 1.355860281e+01 1.627858493e+02 1.627858407e+02 1.98 7.345723248e+01 7.345723385e+01 1.332587804e+02 1.332587851e+02 1.158270326e+01 1.158270316e+01 1.504454586e+02 1.504454551e+02 2.00 6.718247500e+01 6.718247671e+01 1.247830837e+02 1.247830882e+02 9.786148698e+00 9.786148610e+00 1.394260609e+02 1.394260562e+02 2.02 6.142090177e+01 6.142090337e+01 1.167925453e+02 1.167925495e+02 8.157769041e+00 8.157768962e+00 1.295951021e+02 1.295950990e+02 2.04 5.613946713e+01 5.613946864e+01 1.092638022e+02 1.092638062e+02 6.690329302e+00 6.690329231e+00 1.208132509e+02 1.208132468e+02 2.06 5.130278006e+01 5.130278147e+01 1.021832185e+02 1.021832223e+02 5.376500869e+00 5.376500961e+00 1.129355355e+02 1.129355326e+02 2.08 4.687182361e+01 4.687182493e+01 9.553857627e+01 9.553857987e+01 4.208429909e+00 4.208429889e+00 1.058153309e+02 1.058153272e+02 2.10 4.280394628e+01 4.280394752e+01 8.931682448e+01 8.931682789e+01 3.177797010e+00 3.177797080e+00 9.931293633e+01 9.931293260e+01 2.12 3.905453853e+01 3.905453968e+01 8.350334147e+01 8.350334469e+01 2.275826652e+00 2.275826711e+00 9.330778073e+01 9.330777802e+01 2.14 3.558004221e+01 3.558004329e+01 7.808176348e+01 7.808176652e+01 1.493306597e+00 1.493306527e+00 8.770917531e+01 8.770917266e+01 2.16 3.234177908e+01 3.234178009e+01 7.303391793e+01 7.303392079e+01 8.206272258e-01 8.206272683e-01 8.245875705e+01 8.245875455e+01 2.18 2.930967254e+01 2.930967348e+01 6.833982606e+01 6.833982876e+01 2.478466822e-01 2.478466734e-01 7.752160770e+01 7.752160533e+01 2.20 2.646424417e+01 2.646424504e+01 6.397780375e+01 6.397780515e+01 -2.352133053e-01 -2.352133042e-01 7.287289414e+01 7.287289189e+01 2.22 2.379535109e+01 2.379535169e+01 5.992468191e+01 5.992468593e+01 -6.388317592e-01 -6.388318601e-01 6.849053146e+01 6.849052932e+01 2.24 2.129807642e+01 2.129807716e+01 5.615618570e+01 5.615618694e+01 -9.732109592e-01 -9.732109845e-01 6.435404352e+01 6.435404150e+01 2.26 1.896881658e+01 1.896881726e+01 5.264743721e+01 5.264743839e+01 -1.248257782e+00 -1.248257782e+00 6.044461710e+01 6.044461518e+01 2.28 1.680378445e+01 1.680378507e+01 4.937361282e+01 4.937361393e+01 -1.473340359e+00 -1.473340373e+00 5.674499666e+01 5.674499484e+01 2.30 1.479886238e+01 1.479886295e+01 4.631063502e+01 4.631063608e+01 -1.657050371e+00 -1.657050384e+00 5.323945411e+01 5.323945238e+01 2.32 1.294958963e+01 1.294959015e+01 4.343581107e+01 4.343581312e+01 -1.807019287e+00 -1.807019295e+00 4.991404540e+01 4.991404376e+01 2.34 1.125114135e+01 1.125114170e+01 4.072827481e+01 4.072827575e+01 -1.929838411e+00 -1.929838414e+00 4.675701323e+01 4.675701377e+01 2.36 9.698310891e+00 9.698311306e+00 3.816913548e+01 3.816913538e+01 -2.031102300e+00 -2.031102302e+00 4.375898775e+01 4.375898826e+01 2.38 8.285498071e+00 8.285498163e+00 3.574140834e+01 3.574141093e+01 -2.115527824e+00 -2.115527825e+00 4.091274242e+01 4.091274138e+01 2.40 7.006701263e+00 7.006701590e+00 3.342996419e+01 3.342996500e+01 -2.187037640e+00 -2.187037640e+00 3.821252630e+01 3.821252532e+01 2.42 5.855519437e+00 5.855519652e+00 3.122171839e+01 3.122171916e+01 -2.248726613e+00 -2.248726613e+00 3.565321571e+01 3.565321434e+01 2.44 4.825159243e+00 4.825159368e+00 2.910606896e+01 2.910606969e+01 -2.302771097e+00 -2.302771097e+00 3.322965535e+01 3.322965518e+01 2.46 3.908454401e+00 3.908454563e+00 2.707522642e+01 2.707522731e+01 -2.350427576e+00 -2.350427576e+00 3.093640764e+01 3.093640830e+01 2.48 3.097896332e+00 3.097896470e+00 2.512417560e+01 2.512417644e+01 -2.392193630e+00 -2.392193630e+00 2.876776001e+01 2.876775986e+01 2.50 2.385678769e+00 2.385678886e+00 2.325017939e+01 2.325018018e+01 -2.428105419e+00 -2.428105419e+00 2.671779950e+01 2.671779909e+01 2.52 1.763759574e+00 1.763759672e+00 2.145195706e+01 2.145195781e+01 -2.458074037e+00 -2.458074037e+00 2.478050459e+01 2.478050411e+01 2.54 1.223941468e+00 1.223941549e+00 1.972885880e+01 1.972885951e+01 -2.482116536e+00 -2.482116536e+00 2.294984331e+01 2.294984382e+01 2.56 7.579735748e-01 7.579736183e-01 1.808035755e+01 1.808035821e+01 -2.500396697e+00 -2.500396697e+00 2.121987736e+01 2.121987682e+01 2.58 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