# 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 = Cd3Se # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 1.925716825e+04 nan nan 0.84 1.663245931e+04 nan nan 0.86 1.442214151e+04 nan nan 0.88 1.255285079e+04 2.132816486e+04 nan 0.90 1.096396143e+04 1.863244425e+04 nan 0.92 9.603204788e+03 1.630972776e+04 1.932546206e+04 0.94 8.431829538e+03 1.430047696e+04 1.696402622e+04 0.96 7.420600564e+03 1.256624838e+04 1.493493796e+04 0.98 6.544772497e+03 1.107134985e+04 1.318833004e+04 1.00 5.785330738e+03 9.781365324e+03 1.168185394e+04 1.02 5.125503012e+03 8.669101856e+03 1.037859956e+04 1.04 4.549364972e+03 7.712287790e+03 9.241645215e+03 1.06 4.044696652e+03 6.887214339e+03 8.239433238e+03 1.08 3.602745837e+03 6.168024326e+03 7.352234350e+03 1.10 3.215080372e+03 5.530636589e+03 6.567450581e+03 1.12 2.873202828e+03 4.958657028e+03 5.873350757e+03 1.14 2.570131431e+03 4.444578550e+03 5.258747212e+03 1.16 2.301183938e+03 3.984665468e+03 4.714210152e+03 1.18 2.062750352e+03 3.575226151e+03 4.232308353e+03 1.20 1.851235179e+03 3.211907477e+03 3.806270663e+03 1.22 1.663171797e+03 2.889631980e+03 3.429168804e+03 1.24 1.495627842e+03 2.602942440e+03 3.094098660e+03 1.26 1.346452141e+03 2.346835280e+03 2.794916518e+03 1.28 1.214084587e+03 2.117619071e+03 2.527221231e+03 1.30 1.097083046e+03 1.912937949e+03 2.288416741e+03 1.32 9.938369640e+02 1.730940788e+03 2.076508330e+03 1.34 9.025302021e+02 1.569788985e+03 1.889209133e+03 1.36 8.212249118e+02 1.427623653e+03 1.723759529e+03 1.38 7.480278098e+02 1.302525586e+03 1.576975744e+03 1.40 6.813387100e+02 1.192406769e+03 1.445456552e+03 1.42 6.201115625e+02 1.094977730e+03 1.326031163e+03 1.44 5.638826707e+02 1.007864377e+03 1.216349877e+03 1.46 5.124758113e+02 9.288277843e+02 1.115175026e+03 1.48 4.657429309e+02 8.560251931e+02 1.022008518e+03 1.50 4.234945851e+02 7.881922732e+02 9.365288920e+02 1.52 3.854872927e+02 7.246239464e+02 8.583865301e+02 1.54 3.514184322e+02 6.650104221e+02 7.871870069e+02 1.56 3.209251816e+02 6.092233938e+02 7.224936788e+02 1.58 2.935907789e+02 5.571652155e+02 6.638232070e+02 1.60 2.689631740e+02 5.087322116e+02 6.106340758e+02 1.62 2.465908516e+02 4.638162965e+02 5.623222311e+02 1.64 2.260747892e+02 4.223099577e+02 5.182415547e+02 1.66 2.071203319e+02 3.841089369e+02 4.777528444e+02 1.68 1.895552028e+02 3.491101638e+02 4.402933981e+02 1.70 1.732929530e+02 3.172055884e+02 4.054459537e+02 1.72 1.582796569e+02 2.882765501e+02 3.729647756e+02 1.74 1.444693700e+02 2.621916666e+02 3.427265298e+02 1.76 1.318163743e+02 2.388057862e+02 3.146484864e+02 1.78 1.202709574e+02 2.179574454e+02 2.886464045e+02 1.80 1.097782856e+02 1.994653982e+02 2.646278016e+02 1.82 1.002787469e+02 1.831267949e+02 2.424934901e+02 1.84 9.170872264e+01 1.687190772e+02 2.221405999e+02 1.86 8.400164069e+01 1.560056838e+02 2.034664070e+02 1.88 7.708916759e+01 1.447450415e+02 1.863723459e+02 1.90 7.090225164e+01 1.347014292e+02 1.707670934e+02 1.92 6.537166158e+01 1.256547270e+02 1.565673336e+02 1.94 6.042789662e+01 1.174074039e+02 1.436954929e+02 1.96 5.600098094e+01 1.097926032e+02 1.320756065e+02 1.98 5.202115971e+01 1.026861974e+02 1.216300538e+02 2.00 4.842092571e+01 9.601356110e+01 1.122785133e+02 2.02 4.513766603e+01 8.974008373e+01 1.039376876e+02 2.04 4.211599990e+01 8.385032901e+01 9.652027738e+01 2.06 3.930928480e+01 7.833274269e+01 8.993317256e+01 2.08 3.668033778e+01 7.317499477e+01 8.407600470e+01 2.10 3.420182479e+01 6.836332167e+01 7.884168709e+01 2.12 3.185605904e+01 6.388241066e+01 7.411985155e+01 2.14 2.963283431e+01 5.971534170e+01 6.980308174e+01 2.16 2.752543288e+01 5.584359380e+01 6.579533203e+01 2.18 2.552767767e+01 5.224714408e+01 6.202076419e+01 2.20 2.363323946e+01 4.890468631e+01 5.842942993e+01 2.22 2.183575553e+01 4.579399991e+01 5.499586116e+01 2.24 2.012902720e+01 4.289248313e+01 5.171041641e+01 2.26 1.850725707e+01 4.017784959e+01 4.856950432e+01 2.28 1.696530407e+01 3.762893206e+01 4.557063128e+01 2.30 1.549890955e+01 3.522648917e+01 4.271128629e+01 2.32 1.410482883e+01 3.295384210e+01 3.998881372e+01 2.34 1.278080324e+01 3.079714804e+01 3.740038107e+01 2.36 1.152534896e+01 2.874519610e+01 3.494294340e+01 2.38 1.033742575e+01 2.678882274e+01 3.261320938e+01 2.40 9.216130231e+00 2.492029492e+01 3.040761082e+01 2.42 8.160534221e+00 2.313303100e+01 2.832227760e+01 2.44 7.169650854e+00 2.142168611e+01 2.635302032e+01 2.46 6.242433216e+00 1.978229907e+01 2.449532268e+01 2.48 5.377766957e+00 1.821226181e+01 2.274434630e+01 2.50 4.574460829e+00 1.671006460e+01 2.109495190e+01 2.52 3.831237643e+00 1.527488725e+01 1.954173953e+01 2.54 3.146725987e+00 1.390619485e+01 1.807911105e+01 2.56 2.519452838e+00 1.260349098e+01 1.670135673e+01 2.58 1.947837125e+00 1.136624377e+01 1.540276580e+01 2.60 1.430184565e+00 1.019388119e+01 1.417775713e+01 2.62 9.646838077e-01 9.085785768e+00 1.302102161e+01 2.64 5.494041808e-01 8.041284760e+00 1.192766091e+01 2.66 1.822951976e-01 7.059639628e+00 1.089330215e+01 2.68 -1.388119488e-01 6.140035711e+00 9.914164049e+00 2.70 -4.162006556e-01 5.281572027e+00 8.987055775e+00 2.72 -6.522628211e-01 4.483251318e+00 8.109304935e+00 2.74 -8.494901059e-01 3.743970398e+00 7.278639748e+00 2.76 -1.010462468e+00 3.062511300e+00 6.493076127e+00 2.78 -1.137833821e+00 2.437532452e+00 5.750858274e+00 2.80 -1.234314778e+00 1.867561349e+00 5.050462444e+00 2.82 -1.302652528e+00 1.350987962e+00 4.390621440e+00 2.84 -1.345607983e+00 8.860595157e-01 3.770325946e+00 2.86 -1.365930503e+00 4.708770778e-01 3.188789707e+00 2.88 -1.366330655e+00 1.033939495e-01 2.645383263e+00 2.90 -1.349451677e+00 -2.185835688e-01 2.139552494e+00 2.92 -1.317840570e+00 -4.973924039e-01 1.670743558e+00 2.94 -1.273919999e+00 -7.355059477e-01 1.238356106e+00 2.96 -1.219962503e+00 -9.355234451e-01 8.417277197e-01 2.98 -1.158068770e+00 -1.100155205e+00 4.801347481e-01 3.00 -1.090151997e+00 -1.232203145e+00 1.527931331e-01 3.02 -1.017930395e+00 -1.334536244e+00 -1.411441244e-01 3.04 -9.429296887e-01 -1.410060597e+00 -4.025903078e-01 3.06 -8.664967125e-01 -1.461683935e+00 -6.325280412e-01 3.08 -7.898237387e-01 -1.492274737e+00 -8.320118931e-01 3.10 -7.139807868e-01 -1.504616506e+00 -1.002170445e+00 3.12 -6.399500512e-01 -1.501358364e+00 -1.144207737e+00 3.14 -5.686534541e-01 -1.484963970e+00 -1.259403995e+00 3.16 -5.009629102e-01 -1.457661837e+00 -1.349115541e+00 3.18 -4.376855888e-01 -1.421401512e+00 -1.414773759e+00 3.20 -3.795247749e-01 -1.377821510e+00 -1.457883037e+00 3.22 -3.270282635e-01 -1.328236140e+00 -1.480017542e+00 3.24 -2.805423197e-01 -1.273648685e+00 -1.482816714e+00 3.26 -2.401831559e-01 -1.214796587e+00 -1.467979393e+00 3.28 -2.058264302e-01 -1.152229042e+00 -1.437256446e+00 3.30 -1.771121251e-01 -1.086407651e+00 -1.392441821e+00 3.32 -1.534662065e-01 -1.017808262e+00 -1.335361950e+00 3.34 -1.341427696e-01 -9.469935062e-01 -1.267863469e+00 3.36 -1.182892499e-01 -8.746323423e-01 -1.191799226e+00 3.38 -1.050330626e-01 -8.014705140e-01 -1.109012640e+00 3.40 -9.358007661e-02 -7.282844189e-01 -1.021320451e+00 3.42 -8.330452187e-02 -6.558471115e-01 -9.304940722e-01 3.44 -7.380161984e-02 -5.849085677e-01 -8.382396956e-01 3.46 -6.487928615e-02 -5.161824797e-01 -7.461774824e-01 3.48 -5.649266009e-02 -4.503353218e-01 -6.558202032e-01 3.50 -4.866199208e-02 -3.879757010e-01 -5.685517711e-01 3.52 -4.141962758e-02 -3.296434548e-01 -4.856062145e-01 3.54 -3.479265003e-02 -2.757986308e-01 -4.080477008e-01 3.56 -2.879997281e-02 -2.268106316e-01 -3.367522926e-01 3.58 -2.345152821e-02 -1.829479004e-01 -2.723921980e-01 3.60 -1.874762670e-02 -1.443686315e-01 -2.154233404e-01 3.62 -1.467846643e-02 -1.111131362e-01 -1.660771700e-01 3.64 -1.122386158e-02 -8.309867452e-02 -1.243577530e-01 3.66 -8.353269365e-03 -6.011778070e-02 -9.004534676e-02 3.68 -6.026204198e-03 -4.184134952e-02 -6.270787112e-02 3.70 -4.193127786e-03 -2.782794427e-02 -4.172188526e-02 3.72 -2.796892864e-03 -1.754083762e-02 -2.630473436e-02 3.74 -1.774786920e-03 -1.037399803e-02 -1.555916830e-02 3.76 -1.061164504e-03 -5.687317568e-03 -8.530545338e-03 3.78 -5.905663165e-04 -2.849542842e-03 -4.274230952e-03 3.80 -3.011011207e-04 -1.284506603e-03 -1.926746990e-03 3.82 -1.377267662e-04 -5.128268788e-04 -7.692387464e-04 3.84 -5.494539435e-05 -1.788080993e-04 -2.682120038e-04 3.86 -1.838800245e-05 -5.361560361e-05 -8.042339600e-05 3.88 -4.884299026e-06 -1.335407518e-05 -2.003111240e-05 3.90 -9.493523031e-07 -2.539410779e-06 -3.809116162e-06 3.92 -1.192124060e-07 -3.179248614e-07 -4.768872920e-07 3.94 -7.910632082e-09 -2.109502013e-08 -3.164253019e-08 3.96 -1.961464197e-10 -5.230571191e-10 -7.845856786e-10 3.98 -9.456071312e-13 -2.521619016e-12 -3.782428525e-12 4.00 -2.195200707e-16 -5.853868552e-16 -8.780802828e-16 4.02 -6.631785114e-23 -1.768476030e-22 -2.652714045e-22 4.04 -5.259862584e-38 -1.402630022e-37 -2.103945034e-37 4.06 -3.424981933e-111 -9.133285155e-111 -1.369992773e-110 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 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