# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr # implementation = 2017--Wu-C--Ni-Cr--LAMMPS--ipr1 # composition = CrNi # 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 4.849272710e+02 4.849272710e+02 nan nan 0.68 nan nan nan nan 4.523050843e+02 4.523050843e+02 nan nan 0.70 nan nan nan nan 4.217387667e+02 4.217387667e+02 nan nan 0.72 nan nan nan nan 3.931044882e+02 3.931044882e+02 nan nan 0.74 nan nan nan nan 3.662856220e+02 3.662856220e+02 nan nan 0.76 nan nan nan nan 3.411723369e+02 3.411723369e+02 nan nan 0.78 5.175458216e+02 5.175458216e+02 nan nan 3.176612125e+02 3.176612125e+02 nan nan 0.80 4.824917691e+02 4.824917691e+02 nan nan 2.956548758e+02 2.956548758e+02 nan nan 0.82 4.496626119e+02 4.496626119e+02 nan nan 2.750616576e+02 2.750616576e+02 nan nan 0.84 4.189233337e+02 4.189233337e+02 8.182492350e+02 8.182492350e+02 2.557952686e+02 2.557952686e+02 nan nan 0.86 3.901468286e+02 3.901468286e+02 7.609632918e+02 7.609632918e+02 2.377744924e+02 2.377744924e+02 8.110191231e+02 8.110191231e+02 0.88 3.632134506e+02 3.632134506e+02 7.074869250e+02 7.074869250e+02 2.209228969e+02 2.209228969e+02 7.557287264e+02 7.557287264e+02 0.90 3.380105887e+02 3.380105887e+02 6.575758675e+02 6.575758675e+02 2.051685604e+02 2.051685604e+02 7.039980615e+02 7.039980615e+02 0.92 3.144322653e+02 3.144322653e+02 6.110010542e+02 6.110010542e+02 1.904438144e+02 1.904438144e+02 6.556074336e+02 6.556074336e+02 0.94 2.923787571e+02 2.923787571e+02 5.675477204e+02 5.675477204e+02 1.766849989e+02 1.766849989e+02 6.103502341e+02 6.103502341e+02 0.96 2.717562367e+02 2.717562367e+02 5.270145252e+02 5.270145252e+02 1.638322335e+02 1.638322335e+02 5.680321887e+02 5.680321887e+02 0.98 2.524764350e+02 2.524764350e+02 4.892127047e+02 4.892127047e+02 1.518291993e+02 1.518291993e+02 5.284706422e+02 5.284706422e+02 1.00 2.344563218e+02 2.344563218e+02 4.539653085e+02 4.539653085e+02 1.406229347e+02 1.406229347e+02 4.914938835e+02 4.914938835e+02 1.02 2.176178043e+02 2.176178043e+02 4.211064825e+02 4.211064825e+02 1.301636410e+02 1.301636410e+02 4.569405105e+02 4.569405105e+02 1.04 2.018874431e+02 2.018874431e+02 3.904807938e+02 3.904807938e+02 1.204045006e+02 1.204045006e+02 4.246588412e+02 4.246588412e+02 1.06 1.871961833e+02 1.871961833e+02 3.619425954e+02 3.619425954e+02 1.113015040e+02 1.113015040e+02 3.945063506e+02 3.945063506e+02 1.08 1.734791012e+02 1.734791012e+02 3.353554065e+02 3.353554065e+02 1.028132871e+02 1.028132871e+02 3.663491128e+02 3.663491128e+02 1.10 1.606751653e+02 1.606751653e+02 3.105913539e+02 3.105913539e+02 9.490097803e+01 9.490097803e+01 3.400612983e+02 3.400612983e+02 1.12 1.487270105e+02 1.487270105e+02 2.875306769e+02 2.875306769e+02 8.752805186e+01 8.752805186e+01 3.155247024e+02 3.155247024e+02 1.14 1.375807251e+02 1.375807251e+02 2.660612277e+02 2.660612277e+02 8.066019413e+01 8.066019413e+01 2.926282994e+02 2.926282994e+02 1.16 1.271856501e+02 1.271856501e+02 2.460780000e+02 2.460780000e+02 7.426517170e+01 7.426517170e+01 2.712678221e+02 2.712678221e+02 1.18 1.174941892e+02 1.174941892e+02 2.274826857e+02 2.274826857e+02 6.831271123e+01 6.831271123e+01 2.513453651e+02 2.513453651e+02 1.20 1.084616303e+02 1.084616303e+02 2.101832588e+02 2.101832588e+02 6.277438425e+01 6.277438425e+01 2.327689950e+02 2.327689950e+02 1.22 1.000459770e+02 1.000459770e+02 1.940935854e+02 1.940935854e+02 5.762349899e+01 5.762349899e+01 2.154524015e+02 2.154524015e+02 1.24 9.220778899e+01 9.220778899e+01 1.791330741e+02 1.791330741e+02 5.283499827e+01 5.283499827e+01 1.993145866e+02 1.993145866e+02 1.26 8.491003223e+01 8.491003223e+01 1.652263409e+02 1.652263409e+02 4.838536317e+01 4.838536317e+01 1.842795490e+02 1.842795490e+02 1.28 7.811793757e+01 7.811793757e+01 1.523028463e+02 1.523028463e+02 4.425252228e+01 4.425252228e+01 1.702759862e+02 1.702759862e+02 1.30 7.179886715e+01 7.179886715e+01 1.402965900e+02 1.402965900e+02 4.041576606e+01 4.041576606e+01 1.572370134e+02 1.572370134e+02 1.32 6.592218866e+01 6.592218866e+01 1.291458298e+02 1.291458298e+02 3.685566618e+01 3.685566618e+01 1.450998994e+02 1.450998994e+02 1.34 6.045915669e+01 6.045915669e+01 1.187928156e+02 1.187928156e+02 3.355399951e+01 3.355399951e+01 1.338058172e+02 1.338058172e+02 1.36 5.538280096e+01 5.538280096e+01 1.091835417e+02 1.091835417e+02 3.049367641e+01 3.049367641e+01 1.232996105e+02 1.232996105e+02 1.38 5.066782089e+01 5.066782089e+01 1.002675115e+02 1.002675115e+02 2.765867290e+01 2.765867290e+01 1.135295873e+02 1.135295873e+02 1.40 4.629048632e+01 4.629048632e+01 9.199751846e+01 9.199751846e+01 2.503396710e+01 2.503396710e+01 1.044473119e+02 1.044473119e+02 1.42 4.222854382e+01 4.222854382e+01 8.432943280e+01 8.432943280e+01 2.260547911e+01 2.260547911e+01 9.600738531e+01 9.600738531e+01 1.44 3.846112855e+01 3.846112855e+01 7.722197813e+01 7.722197813e+01 2.036001454e+01 2.036001454e+01 8.816726145e+01 8.816726145e+01 1.46 3.496868111e+01 3.496868111e+01 7.063658316e+01 7.063658316e+01 1.828521119e+01 1.828521119e+01 8.088707531e+01 8.088707531e+01 1.48 3.173286924e+01 3.173286924e+01 6.453722661e+01 6.453722661e+01 1.636948892e+01 1.636948892e+01 7.412948145e+01 7.412948145e+01 1.50 2.873651408e+01 2.873651408e+01 5.889027357e+01 5.889027357e+01 1.460200233e+01 1.460200233e+01 6.785950159e+01 6.785950159e+01 1.52 2.596352065e+01 2.596352065e+01 5.366432203e+01 5.366432203e+01 1.297259626e+01 1.297259626e+01 6.204438110e+01 6.204438110e+01 1.54 2.339881244e+01 2.339881244e+01 4.883005914e+01 4.883005914e+01 1.147176389e+01 1.147176389e+01 5.665345382e+01 5.665345382e+01 1.56 2.102826978e+01 2.102826978e+01 4.436012648e+01 4.436012648e+01 1.009060722e+01 1.009060722e+01 5.165801473e+01 5.165801473e+01 1.58 1.883867181e+01 1.883867181e+01 4.022899387e+01 4.022899387e+01 8.820799963e+00 8.820799963e+00 4.703119482e+01 4.703119482e+01 1.60 1.681764185e+01 1.681764185e+01 3.641284110e+01 3.641284110e+01 7.654552503e+00 7.654552503e+00 4.274782907e+01 4.274782907e+01 1.62 1.495359597e+01 1.495359597e+01 3.288944713e+01 3.288944713e+01 6.584579005e+00 6.584579005e+00 3.878437527e+01 3.878437527e+01 1.64 1.323569458e+01 1.323569458e+01 2.963809634e+01 2.963809634e+01 5.604066401e+00 5.604066401e+00 3.511882251e+01 3.511882251e+01 1.66 1.165379687e+01 1.165379687e+01 2.663950914e+01 2.663950914e+01 4.706645235e+00 4.706645235e+00 3.173059555e+01 3.173059555e+01 1.68 1.019841792e+01 1.019841792e+01 2.387571038e+01 2.387571038e+01 3.886362218e+00 3.886362218e+00 2.860046493e+01 2.860046493e+01 1.70 8.860688348e+00 8.860688348e+00 2.132993320e+01 2.132993320e+01 3.137654411e+00 3.137654411e+00 2.571046253e+01 2.571046253e+01 1.72 7.632316376e+00 7.632316376e+00 1.898654156e+01 1.898654156e+01 2.455324945e+00 2.455324945e+00 2.304380229e+01 2.304380229e+01 1.74 6.505552090e+00 6.505552090e+00 1.683095743e+01 1.683095743e+01 1.834520175e+00 1.834520175e+00 2.058480570e+01 2.058480570e+01 1.76 5.473153875e+00 5.473153875e+00 1.484959258e+01 1.484959258e+01 1.270708210e+00 1.270708210e+00 1.831883193e+01 1.831883193e+01 1.78 4.528356799e+00 4.528356799e+00 1.302978442e+01 1.302978442e+01 7.596587087e-01 7.596587087e-01 1.623221205e+01 1.623221205e+01 1.80 3.664842930e+00 3.664842930e+00 1.135973601e+01 1.135973601e+01 2.974239016e-01 2.974239016e-01 1.431218749e+01 1.431218749e+01 1.82 2.876713387e+00 2.876713387e+00 9.828459598e+00 9.828459598e+00 -1.196792616e-01 -1.196792616e-01 1.254685630e+01 1.254685630e+01 1.84 2.158462090e+00 2.158462090e+00 8.425723854e+00 8.425723854e+00 -4.950858773e-01 -4.950858773e-01 1.092514012e+01 1.092514012e+01 1.86 1.504951074e+00 1.504951074e+00 7.142004261e+00 7.142004261e+00 -8.319988542e-01 -8.319988542e-01 9.436710685e+00 9.436710685e+00 1.88 9.113872901e-01 9.113872901e-01 5.968435721e+00 5.968435721e+00 -1.133403715e+00 -1.133403715e+00 8.071930430e+00 8.071930430e+00 1.90 3.733008066e-01 3.733008066e-01 4.896741278e+00 4.896741278e+00 -1.402082507e+00 -1.402082507e+00 6.821808837e+00 6.821808837e+00 1.92 -1.134756765e-01 -1.134756765e-01 3.919194845e+00 3.919194845e+00 -1.640626864e+00 -1.640626864e+00 5.677961489e+00 5.677961489e+00 1.94 -5.528260674e-01 -5.528260674e-01 3.028619798e+00 3.028619798e+00 -1.851450266e+00 -1.851450266e+00 4.632571564e+00 4.632571564e+00 1.96 -9.483689629e-01 -9.483689629e-01 2.218353364e+00 2.218353364e+00 -2.036799558e+00 -2.036799558e+00 3.678353649e+00 3.678353649e+00 1.98 -1.303474618e+00 -1.303474618e+00 1.482211328e+00 1.482211328e+00 -2.198765749e+00 -2.198765749e+00 2.808519751e+00 2.808519751e+00 2.00 -1.621280893e+00 -1.621280893e+00 8.144550688e-01 8.144550688e-01 -2.339294156e+00 -2.339294156e+00 2.016747355e+00 2.016747355e+00 2.02 -1.904708215e+00 -1.904708215e+00 2.097608124e-01 2.097608124e-01 -2.460193907e+00 -2.460193907e+00 1.297149452e+00 1.297149452e+00 2.04 -2.156473632e+00 -2.156473632e+00 -3.368090779e-01 -3.368090779e-01 -2.563146853e+00 -2.563146853e+00 6.442463650e-01 6.442463650e-01 2.06 -2.379103994e+00 -2.379103994e+00 -8.298328776e-01 -8.298328776e-01 -2.649691508e+00 -2.649691508e+00 5.293932621e-02 5.293932621e-02 2.08 -2.574948336e+00 -2.574948336e+00 -1.273554495e+00 -1.273554495e+00 -2.721129147e+00 -2.721129147e+00 -4.815143384e-01 -4.815143384e-01 2.10 -2.746189478e+00 -2.746189478e+00 -1.671906776e+00 -1.671906776e+00 -2.779101282e+00 -2.779101282e+00 -9.635297039e-01 -9.635297039e-01 2.12 -2.894854928e+00 -2.894854928e+00 -2.028533245e+00 -2.028533245e+00 -2.824827588e+00 -2.824827588e+00 -1.397238002e+00 -1.397238002e+00 2.14 -3.022827090e+00 -3.022827090e+00 -2.346808384e+00 -2.346808384e+00 -2.859382328e+00 -2.859382328e+00 -1.786482614e+00 -1.786482614e+00 2.16 -3.131852849e+00 -3.131852849e+00 -2.629856530e+00 -2.629856530e+00 -2.883841860e+00 -2.883841860e+00 -2.134827740e+00 -2.134827740e+00 2.18 -3.223552553e+00 -3.223552553e+00 -2.880559023e+00 -2.880559023e+00 -2.899203723e+00 -2.899203723e+00 -2.445577461e+00 -2.445577461e+00 2.20 -3.299428431e+00 -3.299428431e+00 -3.101538758e+00 -3.101538758e+00 -2.906391872e+00 -2.906391872e+00 -2.721793571e+00 -2.721793571e+00 2.22 -3.360872490e+00 -3.360872490e+00 -3.295216876e+00 -3.295216876e+00 -2.906261572e+00 -2.906261572e+00 -2.966312248e+00 -2.966312248e+00 2.24 -3.409173905e+00 -3.409173905e+00 -3.463839808e+00 -3.463839808e+00 -2.899603939e+00 -2.899603939e+00 -3.181759634e+00 -3.181759634e+00 2.26 -3.445525953e+00 -3.445525953e+00 -3.609491053e+00 -3.609491053e+00 -2.887150181e+00 -2.887150181e+00 -3.370566393e+00 -3.370566393e+00 2.28 -3.471032520e+00 -3.471032520e+00 -3.734102180e+00 -3.734102180e+00 -2.869575520e+00 -2.869575520e+00 -3.534981311e+00 -3.534981311e+00 2.30 -3.486714268e+00 -3.486714268e+00 -3.839463145e+00 -3.839463145e+00 -2.847502833e+00 -2.847502833e+00 -3.677084002e+00 -3.677084002e+00 2.32 -3.493513908e+00 -3.493513908e+00 -3.927231919e+00 -3.927231919e+00 -2.821506006e+00 -2.821506006e+00 -3.798796769e+00 -3.798796769e+00 2.34 -3.492301984e+00 -3.492301984e+00 -3.998943517e+00 -3.998943517e+00 -2.792113024e+00 -2.792113024e+00 -3.901895677e+00 -3.901895677e+00 2.36 -3.483881813e+00 -3.483881813e+00 -4.056018425e+00 -4.056018425e+00 -2.759808794e+00 -2.759808794e+00 -3.988020899e+00 -3.988020899e+00 2.38 -3.468993982e+00 -3.468993982e+00 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