# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--OBrien-C-J-Barr-C-M-Price-P-M-et-al--Pt-Au # implementation = 2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1 # composition = AuPt # 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 nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.926792215e+03 4.926792215e+03 nan nan 0.80 nan nan nan nan 4.422881860e+03 4.422881860e+03 nan nan 0.82 nan nan nan nan 3.974633553e+03 3.974633553e+03 nan nan 0.84 nan nan nan nan 3.575223934e+03 3.575223934e+03 nan nan 0.86 nan nan nan nan 3.218738263e+03 3.218738263e+03 nan nan 0.88 nan nan nan nan 2.900155174e+03 2.900155174e+03 nan nan 0.90 4.227554300e+03 4.227554300e+03 nan nan 2.615075668e+03 2.615075668e+03 nan nan 0.92 3.814700011e+03 3.814700011e+03 nan nan 2.359612815e+03 2.359612815e+03 nan nan 0.94 3.444119676e+03 3.444119676e+03 nan nan 2.130392848e+03 2.130392848e+03 nan nan 0.96 3.111160318e+03 3.111160318e+03 nan nan 1.924534194e+03 1.924534194e+03 nan nan 0.98 2.811695305e+03 2.811695305e+03 nan nan 1.739476320e+03 1.739476320e+03 nan nan 1.00 2.542138655e+03 2.542138655e+03 nan nan 1.572948708e+03 1.572948708e+03 nan nan 1.02 2.299373735e+03 2.299373735e+03 3.213662517e+03 3.213662517e+03 1.422978890e+03 1.422978890e+03 3.391891351e+03 3.391891351e+03 1.04 2.080554048e+03 2.080554048e+03 2.913249895e+03 2.913249895e+03 1.287806480e+03 1.287806480e+03 3.076239552e+03 3.076239552e+03 1.06 1.883145892e+03 1.883145892e+03 2.641743774e+03 2.641743774e+03 1.165896383e+03 1.165896383e+03 2.790898098e+03 2.790898098e+03 1.08 1.704925849e+03 1.704925849e+03 2.396210347e+03 2.396210347e+03 1.055858471e+03 1.055858471e+03 2.532804594e+03 2.532804594e+03 1.10 1.543966594e+03 1.543966594e+03 2.174042069e+03 2.174042069e+03 9.564607788e+02 9.564607788e+02 2.299228473e+03 2.299228473e+03 1.12 1.398519086e+03 1.398519086e+03 1.972884777e+03 1.972884777e+03 8.666215270e+02 8.666215270e+02 2.087740120e+03 2.087740120e+03 1.14 1.267028928e+03 1.267028928e+03 1.790646670e+03 1.790646670e+03 7.853782695e+02 7.853782695e+02 1.896139461e+03 1.896139461e+03 1.16 1.148093902e+03 1.148093902e+03 1.625491711e+03 1.625491711e+03 7.118806441e+02 7.118806441e+02 1.722463838e+03 1.722463838e+03 1.18 1.040481417e+03 1.040481417e+03 1.475785756e+03 1.475785756e+03 6.453722040e+02 6.453722040e+02 1.564960228e+03 1.564960228e+03 1.20 9.430733556e+02 9.430733556e+02 1.340042189e+03 1.340042189e+03 5.851695038e+02 5.851695038e+02 1.422081246e+03 1.422081246e+03 1.22 8.548751012e+02 8.548751012e+02 1.216924720e+03 1.216924720e+03 5.306488854e+02 5.306488854e+02 1.292427506e+03 1.292427506e+03 1.24 7.749860607e+02 7.749860607e+02 1.105206012e+03 1.105206012e+03 4.812374966e+02 4.812374966e+02 1.174731894e+03 1.174731894e+03 1.26 7.025895831e+02 7.025895831e+02 1.003784715e+03 1.003784715e+03 4.364264232e+02 4.364264232e+02 1.067843153e+03 1.067843153e+03 1.28 6.369625554e+02 6.369625554e+02 9.116790189e+02 9.116790189e+02 3.957787582e+02 3.957787582e+02 9.707411934e+02 9.707411934e+02 1.30 5.774606412e+02 5.774606412e+02 8.280228070e+02 8.280228070e+02 3.589125521e+02 3.589125521e+02 8.825146089e+02 8.825146089e+02 1.32 5.235052097e+02 5.235052097e+02 7.520368244e+02 7.520368244e+02 3.254724493e+02 3.254724493e+02 8.023325931e+02 8.023325931e+02 1.34 4.745726878e+02 4.745726878e+02 6.830171018e+02 6.830171018e+02 2.951342199e+02 2.951342199e+02 7.294381335e+02 7.294381335e+02 1.36 4.301933772e+02 4.301933772e+02 6.203007022e+02 6.203007022e+02 2.675900395e+02 2.675900395e+02 6.631561807e+02 6.631561807e+02 1.38 3.899376900e+02 3.899376900e+02 5.633020851e+02 5.633020851e+02 2.425824874e+02 2.425824874e+02 6.028767630e+02 6.028767630e+02 1.40 3.534202296e+02 3.534202296e+02 5.114923061e+02 5.114923061e+02 2.198840901e+02 2.198840901e+02 5.480523788e+02 5.480523788e+02 1.42 3.202792420e+02 3.202792420e+02 4.643997115e+02 4.643997115e+02 1.992843127e+02 1.992843127e+02 4.981801252e+02 4.981801252e+02 1.44 2.901866395e+02 2.901866395e+02 4.215889114e+02 4.215889114e+02 1.805834089e+02 1.805834089e+02 4.528191495e+02 4.528191495e+02 1.46 2.628547191e+02 2.628547191e+02 3.826642812e+02 3.826642812e+02 1.635957219e+02 1.635957219e+02 4.115586662e+02 4.115586662e+02 1.48 2.380383570e+02 2.380383570e+02 3.472736484e+02 3.472736484e+02 1.481583089e+02 1.481583089e+02 3.740150781e+02 3.740150781e+02 1.50 2.155133352e+02 2.155133352e+02 3.150959039e+02 3.150959039e+02 1.341272769e+02 1.341272769e+02 3.398468207e+02 3.398468207e+02 1.52 1.950656900e+02 1.950656900e+02 2.858324584e+02 2.858324584e+02 1.213782535e+02 1.213782535e+02 3.087415347e+02 3.087415347e+02 1.54 1.765060972e+02 1.765060972e+02 2.592189376e+02 2.592189376e+02 1.097976360e+02 1.097976360e+02 2.804237676e+02 2.804237676e+02 1.56 1.596463131e+02 1.596463131e+02 2.350116564e+02 2.350116564e+02 9.927988660e+01 9.927988660e+01 2.546461354e+02 2.546461354e+02 1.58 1.443341318e+02 1.443341318e+02 2.129997284e+02 2.129997284e+02 8.973367374e+01 8.973367374e+01 2.311826244e+02 2.311826244e+02 1.60 1.304325303e+02 1.304325303e+02 1.929826755e+02 1.929826755e+02 8.106317982e+01 8.106317982e+01 2.098240793e+02 2.098240793e+02 1.62 1.178196106e+02 1.178196106e+02 1.747815276e+02 1.747815276e+02 7.318769554e+01 7.318769554e+01 1.903846927e+02 1.903846927e+02 1.64 1.063775650e+02 1.063775650e+02 1.582275873e+02 1.582275873e+02 6.603131827e+01 6.603131827e+01 1.726846200e+02 1.726846200e+02 1.66 9.599561698e+01 9.599561698e+01 1.431729341e+02 1.431729341e+02 5.952645734e+01 5.952645734e+01 1.565724557e+02 1.565724557e+02 1.68 8.656897746e+01 8.656897746e+01 1.294752336e+02 1.294752336e+02 5.361413838e+01 5.361413838e+01 1.419061649e+02 1.419061649e+02 1.70 7.800688902e+01 7.800688902e+01 1.170240920e+02 1.170240920e+02 4.824554495e+01 4.824554495e+01 1.285547552e+02 1.285547552e+02 1.72 7.022765740e+01 7.022765740e+01 1.057057216e+02 1.057057216e+02 4.337089928e+01 4.337089928e+01 1.163995086e+02 1.163995086e+02 1.74 6.316461144e+01 6.316461144e+01 9.541809094e+01 9.541809094e+01 3.894607578e+01 3.894607578e+01 1.053371086e+02 1.053371086e+02 1.76 5.675599188e+01 5.675599188e+01 8.607002876e+01 8.607002876e+01 3.493986192e+01 3.493986192e+01 9.527182553e+01 9.527182553e+01 1.78 5.094284856e+01 5.094284856e+01 7.757468208e+01 7.757468208e+01 3.131371217e+01 3.131371217e+01 8.611408921e+01 8.611408921e+01 1.80 4.567356799e+01 4.567356799e+01 6.986156067e+01 6.986156067e+01 2.803753379e+01 2.803753379e+01 7.778160406e+01 7.778160406e+01 1.82 4.090275784e+01 4.090275784e+01 6.286248726e+01 6.286248726e+01 2.507984656e+01 2.507984656e+01 7.019993528e+01 7.019993528e+01 1.84 3.657730906e+01 3.657730906e+01 5.651072175e+01 5.651072175e+01 2.240918164e+01 2.240918164e+01 6.329960283e+01 6.329960283e+01 1.86 3.265685945e+01 3.265685945e+01 5.074378826e+01 5.074378826e+01 1.999532933e+01 1.999532933e+01 5.702261042e+01 5.702261042e+01 1.88 2.910213609e+01 2.910213609e+01 4.550509680e+01 4.550509680e+01 1.781009842e+01 1.781009842e+01 5.131206255e+01 5.131206255e+01 1.90 2.587691092e+01 2.587691092e+01 4.074298392e+01 4.074298392e+01 1.582916782e+01 1.582916782e+01 4.612180413e+01 4.612180413e+01 1.92 2.295371208e+01 2.295371208e+01 3.641696667e+01 3.641696667e+01 1.403454394e+01 1.403454394e+01 4.140740565e+01 4.140740565e+01 1.94 2.030588857e+01 2.030588857e+01 3.248929014e+01 3.248929014e+01 1.241109258e+01 1.241109258e+01 3.712515810e+01 3.712515810e+01 1.96 1.791129493e+01 1.791129493e+01 2.892747326e+01 2.892747326e+01 1.094633607e+01 1.094633607e+01 3.323499478e+01 3.323499478e+01 1.98 1.575455857e+01 1.575455857e+01 2.570273187e+01 2.570273187e+01 9.625813479e+00 9.625813479e+00 2.970055059e+01 2.970055059e+01 2.00 1.381415698e+01 1.381415698e+01 2.278495397e+01 2.278495397e+01 8.413887513e+00 8.413887513e+00 2.648718242e+01 2.648718242e+01 2.02 1.206888843e+01 1.206888843e+01 2.014450852e+01 2.014450852e+01 7.295486569e+00 7.295486569e+00 2.356649581e+01 2.356649581e+01 2.04 1.050079826e+01 1.050079826e+01 1.775704270e+01 1.775704270e+01 6.268615223e+00 6.268615223e+00 2.091338427e+01 2.091338427e+01 2.06 9.090988250e+00 9.090988250e+00 1.559128579e+01 1.559128579e+01 5.321106974e+00 5.321106974e+00 1.850670922e+01 1.850670922e+01 2.08 7.828766573e+00 7.828766573e+00 1.362823122e+01 1.362823122e+01 4.450205962e+00 4.450205962e+00 1.632471895e+01 1.632471895e+01 2.10 6.700577272e+00 6.700577272e+00 1.184877518e+01 1.184877518e+01 3.650533132e+00 3.650533132e+00 1.434695103e+01 1.434695103e+01 2.12 5.692711167e+00 5.692711167e+00 1.023699188e+01 1.023699188e+01 2.917530746e+00 2.917530746e+00 1.255537627e+01 1.255537627e+01 2.14 4.792234609e+00 4.792234609e+00 8.783764895e+00 8.783764895e+00 2.247153760e+00 2.247153760e+00 1.093331823e+01 1.093331823e+01 2.16 3.977199674e+00 3.977199674e+00 7.481580916e+00 7.481580916e+00 1.635260741e+00 1.635260741e+00 9.461002041e+00 9.461002041e+00 2.18 3.218805677e+00 3.218805677e+00 6.316243015e+00 6.316243015e+00 1.077780989e+00 1.077780989e+00 8.126324799e+00 8.126324799e+00 2.20 2.513187744e+00 2.513187744e+00 5.274070221e+00 5.274070221e+00 5.717255535e-01 5.717255535e-01 6.922619333e+00 6.922619333e+00 2.22 1.858168413e+00 1.858168413e+00 4.342434725e+00 4.342434725e+00 1.118041137e-01 1.118041137e-01 5.843952410e+00 5.843952410e+00 2.24 1.252507998e+00 1.252507998e+00 3.513419927e+00 3.513419927e+00 -3.042241661e-01 -3.042241661e-01 4.878966481e+00 4.878966481e+00 2.26 6.955643569e-01 6.955643569e-01 2.770621306e+00 2.770621306e+00 -6.818387888e-01 -6.818387888e-01 4.016003928e+00 4.016003928e+00 2.28 1.851156547e-01 1.851156547e-01 2.104724946e+00 2.104724946e+00 -1.024552397e+00 -1.024552397e+00 3.243848925e+00 3.243848925e+00 2.30 -2.820326719e-01 -2.820326719e-01 1.486494128e+00 1.486494128e+00 -1.334981414e+00 -1.334981414e+00 2.550003906e+00 2.550003906e+00 2.32 -7.096536213e-01 -7.096536213e-01 9.090310239e-01 9.090310239e-01 -1.615192993e+00 -1.615192993e+00 1.906089715e+00 1.906089715e+00 2.34 -1.099394723e+00 -1.099394723e+00 3.711113006e-01 3.711113006e-01 -1.866880532e+00 -1.866880532e+00 1.302935836e+00 1.302935836e+00 2.36 -1.449084905e+00 -1.449084905e+00 -1.281822923e-01 -1.281822923e-01 -2.091371825e+00 -2.091371825e+00 7.397815084e-01 7.397815084e-01 2.38 -1.767568669e+00 -1.767568669e+00 -5.895887190e-01 -5.895887190e-01 -2.289423040e+00 -2.289423040e+00 2.155237772e-01 2.155237772e-01 2.40 -2.055059119e+00 -2.055059119e+00 -1.013862410e+00 -1.013862410e+00 -2.461084452e+00 -2.461084452e+00 -2.708505443e-01 -2.708505443e-01 2.42 -2.310967234e+00 -2.310967234e+00 -1.402267808e+00 -1.402267808e+00 -2.613184733e+00 -2.613184733e+00 -7.205250545e-01 -7.205250545e-01 2.44 -2.538532364e+00 -2.538532364e+00 -1.756398858e+00 -1.756398858e+00 -2.740285629e+00 -2.740285629e+00 -1.134468136e+00 -1.134468136e+00 2.46 -2.740951617e+00 -2.740951617e+00 -2.078272857e+00 -2.078272857e+00 -2.847105330e+00 -2.847105330e+00 -1.513857702e+00 -1.513857702e+00 2.48 -2.921614804e+00 -2.921614804e+00 -2.369783067e+00 -2.369783067e+00 -2.935354228e+00 -2.935354228e+00 -1.858213311e+00 -1.858213311e+00 2.50 -3.082749944e+00 -3.082749944e+00 -2.631601361e+00 -2.631601361e+00 -3.006017577e+00 -3.006017577e+00 -2.170891362e+00 -2.170891362e+00 2.52 -3.225598347e+00 -3.225598347e+00 -2.868915221e+00 -2.868915221e+00 -3.062949027e+00 -3.062949027e+00 -2.452442486e+00 -2.452442486e+00 2.54 -3.350399178e+00 -3.350399178e+00 -3.079754461e+00 -3.079754461e+00 -3.106955797e+00 -3.106955797e+00 -2.706085577e+00 -2.706085577e+00 2.56 -3.456380596e+00 -3.456380596e+00 -3.266152007e+00 -3.266152007e+00 -3.139174759e+00 -3.139174759e+00 -2.932082227e+00 -2.932082227e+00 2.58 -3.544782763e+00 -3.544782763e+00 -3.429643199e+00 -3.429643199e+00 -3.160658810e+00 -3.160658810e+00 -3.133498632e+00 -3.133498632e+00 2.60 -3.620362408e+00 -3.620362408e+00 -3.571939602e+00 -3.571939602e+00 -3.172386997e+00 -3.172386997e+00 -3.312310316e+00 -3.312310316e+00 2.62 -3.676982047e+00 -3.676982047e+00 -3.694795712e+00 -3.694795712e+00 -3.175269230e+00 -3.175269230e+00 -3.470322767e+00 -3.470322767e+00 2.64 -3.718745255e+00 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