# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Murdick-D-A-Zhou-X-W-Wadley-H-N-G-et-al--Ga-As # implementation = 2006--Murdick-D-A--Ga-As--LAMMPS--ipr1 # composition = AsGa # 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 2.00 6.209295451e+00 6.209295451e+00 1.345360673e+01 1.345360673e+01 -2.171624661e-02 -2.171624661e-02 1.485348178e+01 1.485348178e+01 2.02 5.408541038e+00 5.408541038e+00 1.224902389e+01 1.224902389e+01 -4.169135373e-01 -4.169135373e-01 1.357605659e+01 1.357605659e+01 2.04 4.663044157e+00 4.663044157e+00 1.111537144e+01 1.111537144e+01 -7.800163724e-01 -7.800163724e-01 1.237950330e+01 1.237950330e+01 2.06 3.969917035e+00 3.969917035e+00 1.004956114e+01 1.004956114e+01 -1.111963509e+00 -1.111963509e+00 1.125995732e+01 1.125995732e+01 2.08 3.326376429e+00 3.326376429e+00 9.048618701e+00 9.048618701e+00 -1.413751047e+00 -1.413751047e+00 1.021349321e+01 1.021349321e+01 2.10 2.729724642e+00 2.729724642e+00 8.109670150e+00 8.109670150e+00 -1.686491853e+00 -1.686491853e+00 9.234221871e+00 9.234221871e+00 2.12 2.177335060e+00 2.177335060e+00 7.229939327e+00 7.229939327e+00 -1.931453076e+00 -1.931453076e+00 8.314655321e+00 8.314655321e+00 2.14 1.666700374e+00 1.666700374e+00 6.406734726e+00 6.406734726e+00 -2.150075178e+00 -2.150075178e+00 7.451912015e+00 7.451912015e+00 2.16 1.194527345e+00 1.194527345e+00 5.637449187e+00 5.637449187e+00 -2.343954546e+00 -2.343954546e+00 6.643607568e+00 6.643607568e+00 2.18 7.582164996e-01 7.582164996e-01 4.919555732e+00 4.919555732e+00 -2.514798317e+00 -2.514798317e+00 5.886415995e+00 5.886415995e+00 2.20 3.557522637e-01 3.557522637e-01 4.250606424e+00 4.250606424e+00 -2.664351295e+00 -2.664351295e+00 5.175881937e+00 5.175881937e+00 2.22 -1.482726060e-02 -1.482726060e-02 3.628225453e+00 3.628225453e+00 -2.794308205e+00 -2.794308205e+00 4.509833499e+00 4.509833499e+00 2.24 -3.554097752e-01 -3.554097752e-01 3.050118264e+00 3.050118264e+00 -2.906194351e+00 -2.906194351e+00 3.886278640e+00 3.886278640e+00 2.26 -6.677934170e-01 -6.677934170e-01 2.514457043e+00 2.514457043e+00 -3.000872552e+00 -3.000872552e+00 3.303297818e+00 3.303297818e+00 2.28 -9.536733049e-01 -9.536733049e-01 2.018361777e+00 2.018361777e+00 -3.080269477e+00 -3.080269477e+00 2.759035934e+00 2.759035934e+00 2.30 -1.214631474e+00 -1.214631474e+00 1.556985131e+00 1.556985131e+00 -3.148493320e+00 -3.148493320e+00 2.251700995e+00 2.251700995e+00 2.32 -1.452130925e+00 -1.452130925e+00 1.128468601e+00 1.128468601e+00 -3.206388047e+00 -3.206388047e+00 1.779560360e+00 1.779560360e+00 2.34 -1.667513516e+00 -1.667513516e+00 7.312263906e-01 7.312263906e-01 -3.254541795e+00 -3.254541795e+00 1.340940778e+00 1.340940778e+00 2.36 -1.862009502e+00 -1.862009502e+00 3.637257733e-01 3.637257733e-01 -3.293521168e+00 -3.293521168e+00 9.342209797e-01 9.342209797e-01 2.38 -2.036746186e+00 -2.036746186e+00 2.448924891e-02 2.448924891e-02 -3.323870576e+00 -3.323870576e+00 5.578320999e-01 5.578320999e-01 2.40 -2.192764160e+00 -2.192764160e+00 -2.879072972e-01 -2.879072972e-01 -3.346112557e+00 -3.346112557e+00 2.102547259e-01 2.102547259e-01 2.42 -2.331037345e+00 -2.331037345e+00 -5.748378596e-01 -5.748378596e-01 -3.360749776e+00 -3.360749776e+00 -1.099842527e-01 -1.099842527e-01 2.44 -2.452488931e+00 -2.452488931e+00 -8.376256708e-01 -8.376256708e-01 -3.368264396e+00 -3.368264396e+00 -4.043104727e-01 -4.043104727e-01 2.46 -2.558008442e+00 -2.558008442e+00 -1.077546091e+00 -1.077546091e+00 -3.369119465e+00 -3.369119465e+00 -6.741055464e-01 -6.741055464e-01 2.48 -2.648459804e+00 -2.648459804e+00 -1.295826382e+00 -1.295826382e+00 -3.363759141e+00 -3.363759141e+00 -9.206132310e-01 -9.206132310e-01 2.50 -2.724685161e+00 -2.724685161e+00 -1.493648593e+00 -1.493648593e+00 -3.352609481e+00 -3.352609481e+00 -1.145373840e+00 -1.145373840e+00 2.52 -2.787500452e+00 -2.787500452e+00 -1.672148743e+00 -1.672148743e+00 -3.336078244e+00 -3.336078244e+00 -1.349218861e+00 -1.349218861e+00 2.54 -2.837690801e+00 -2.837690801e+00 -1.832421121e+00 -1.832421121e+00 -3.314557206e+00 -3.314557206e+00 -1.533747196e+00 -1.533747196e+00 2.56 -2.875999004e+00 -2.875999004e+00 -1.975514332e+00 -1.975514332e+00 -3.288419579e+00 -3.288419579e+00 -1.700533530e+00 -1.700533530e+00 2.58 -2.903121976e+00 -2.903121976e+00 -2.102438979e+00 -2.102438979e+00 -3.258024712e+00 -3.258024712e+00 -1.850560993e+00 -1.850560993e+00 2.60 -2.919525285e+00 -2.919525285e+00 -2.214151365e+00 -2.214151365e+00 -3.223714075e+00 -3.223714075e+00 -1.984759720e+00 -1.984759720e+00 2.62 -2.925475426e+00 -2.925475426e+00 -2.310195496e+00 -2.310195496e+00 -3.185815078e+00 -3.185815078e+00 -2.104015652e+00 -2.104015652e+00 2.64 -2.923781725e+00 -2.923781725e+00 -2.390614948e+00 -2.390614948e+00 -3.144639766e+00 -3.144639766e+00 -2.209171629e+00 -2.209171629e+00 2.66 -2.916122624e+00 -2.916122624e+00 -2.456452818e+00 -2.456452818e+00 -3.100485939e+00 -3.100485939e+00 -2.301030880e+00 -2.301030880e+00 2.68 -2.902947022e+00 -2.902947022e+00 -2.508748167e+00 -2.508748167e+00 -3.053637588e+00 -3.053637588e+00 -2.380335519e+00 -2.380335519e+00 2.70 -2.884682470e+00 -2.884682470e+00 -2.548531113e+00 -2.548531113e+00 -3.004364319e+00 -3.004364319e+00 -2.447889134e+00 -2.447889134e+00 2.72 -2.861737449e+00 -2.861737449e+00 -2.576819571e+00 -2.576819571e+00 -2.952923216e+00 -2.952923216e+00 -2.504259689e+00 -2.504259689e+00 2.74 -2.834501172e+00 -2.834501172e+00 -2.594614480e+00 -2.594614480e+00 -2.899558569e+00 -2.899558569e+00 -2.550343161e+00 -2.550343161e+00 2.76 -2.803343717e+00 -2.803343717e+00 -2.602893778e+00 -2.602893778e+00 -2.844501824e+00 -2.844501824e+00 -2.587133913e+00 -2.587133913e+00 2.78 -2.768617472e+00 -2.768617472e+00 -2.602607876e+00 -2.602607876e+00 -2.787972762e+00 -2.787972762e+00 -2.615263236e+00 -2.615263236e+00 2.80 -2.730657043e+00 -2.730657043e+00 -2.594673385e+00 -2.594673385e+00 -2.730179291e+00 -2.730179291e+00 -2.635328404e+00 -2.635328404e+00 2.82 -2.689779979e+00 -2.689779979e+00 -2.579967378e+00 -2.579967378e+00 -2.671317968e+00 -2.671317968e+00 -2.647900028e+00 -2.647900028e+00 2.84 -2.646287536e+00 -2.646287536e+00 -2.559321991e+00 -2.559321991e+00 -2.611574548e+00 -2.611574548e+00 -2.653523032e+00 -2.653523032e+00 2.86 -2.600464877e+00 -2.600464877e+00 -2.533518635e+00 -2.533518635e+00 -2.551124071e+00 -2.551124071e+00 -2.652716877e+00 -2.652716877e+00 2.88 -2.552581805e+00 -2.552581805e+00 -2.503283388e+00 -2.503283388e+00 -2.490131362e+00 -2.490131362e+00 -2.645976779e+00 -2.645976779e+00 2.90 -2.502893296e+00 -2.502893296e+00 -2.469282774e+00 -2.469282774e+00 -2.428751425e+00 -2.428751425e+00 -2.633520354e+00 -2.633520354e+00 2.92 -2.451639846e+00 -2.451639846e+00 -2.432121027e+00 -2.432121027e+00 -2.367129630e+00 -2.367129630e+00 -2.613899542e+00 -2.613899542e+00 2.94 -2.399048028e+00 -2.399048028e+00 -2.392337870e+00 -2.392337870e+00 -2.305402107e+00 -2.305402107e+00 -2.587273569e+00 -2.587273569e+00 2.96 -2.345331129e+00 -2.345331129e+00 -2.350408052e+00 -2.350408052e+00 -2.243696181e+00 -2.243696181e+00 -2.554207938e+00 -2.554207938e+00 2.98 -2.290689431e+00 -2.290689431e+00 -2.306741146e+00 -2.306741146e+00 -2.182130564e+00 -2.182130564e+00 -2.515260857e+00 -2.515260857e+00 3.00 -2.235311407e+00 -2.235311407e+00 -2.261682962e+00 -2.261682962e+00 -2.120816295e+00 -2.120816295e+00 -2.470983692e+00 -2.470983692e+00 3.02 -2.177389032e+00 -2.177389032e+00 -2.213465573e+00 -2.213465573e+00 -2.058009597e+00 -2.058009597e+00 -2.420220611e+00 -2.420220611e+00 3.04 -2.115234221e+00 -2.115234221e+00 -2.160351947e+00 -2.160351947e+00 -1.992096704e+00 -1.992096704e+00 -2.361872757e+00 -2.361872757e+00 3.06 -2.049199202e+00 -2.049199202e+00 -2.102656759e+00 -2.102656759e+00 -1.923371070e+00 -1.923371070e+00 -2.296564773e+00 -2.296564773e+00 3.08 -1.979636795e+00 -1.979636795e+00 -2.040664342e+00 -2.040664342e+00 -1.852126695e+00 -1.852126695e+00 -2.224921769e+00 -2.224921769e+00 3.10 -1.906899919e+00 -1.906899919e+00 -1.974628480e+00 -1.974628480e+00 -1.778657658e+00 -1.778657658e+00 -2.147568704e+00 -2.147568704e+00 3.12 -1.831341301e+00 -1.831341301e+00 -1.904775040e+00 -1.904775040e+00 -1.703257881e+00 -1.703257881e+00 -2.065129726e+00 -2.065129726e+00 3.14 -1.753313893e+00 -1.753313893e+00 -1.831310252e+00 -1.831310252e+00 -1.626221451e+00 -1.626221451e+00 -1.978228636e+00 -1.978228636e+00 3.16 -1.673170402e+00 -1.673170402e+00 -1.754433225e+00 -1.754433225e+00 -1.547842248e+00 -1.547842248e+00 -1.887487816e+00 -1.887487816e+00 3.18 -1.591263612e+00 -1.591263612e+00 -1.674295827e+00 -1.674295827e+00 -1.468414221e+00 -1.468414221e+00 -1.793528006e+00 -1.793528006e+00 3.20 -1.507946309e+00 -1.507946309e+00 -1.591017500e+00 -1.591017500e+00 -1.388231281e+00 -1.388231281e+00 -1.696966810e+00 -1.696966810e+00 3.22 -1.423571183e+00 -1.423571183e+00 -1.505269997e+00 -1.505269997e+00 -1.307587267e+00 -1.307587267e+00 -1.598422569e+00 -1.598422569e+00 3.24 -1.338490840e+00 -1.338490840e+00 -1.418218222e+00 -1.418218222e+00 -1.226775914e+00 -1.226775914e+00 -1.498510683e+00 -1.498510683e+00 3.26 -1.253057891e+00 -1.253057891e+00 -1.330299945e+00 -1.330299945e+00 -1.146090946e+00 -1.146090946e+00 -1.397842924e+00 -1.397842924e+00 3.28 -1.167624839e+00 -1.167624839e+00 -1.241920914e+00 -1.241920914e+00 -1.065825967e+00 -1.065825967e+00 -1.297027099e+00 -1.297027099e+00 3.30 -1.082544151e+00 -1.082544151e+00 -1.153486851e+00 -1.153486851e+00 -9.862745214e-01 -9.862745214e-01 -1.196666371e+00 -1.196666371e+00 3.32 -9.981680409e-01 -9.981680409e-01 -1.065403236e+00 -1.065403236e+00 -9.077298949e-01 -9.077298949e-01 -1.097358072e+00 -1.097358072e+00 3.34 -9.148486537e-01 -9.148486537e-01 -9.780754956e-01 -9.780754956e-01 -8.304852750e-01 -8.304852750e-01 -9.996924579e-01 -9.996924579e-01 3.36 -8.329379126e-01 -8.329379126e-01 -8.919088548e-01 -8.919088548e-01 -7.548336109e-01 -7.548336109e-01 -9.042504329e-01 -9.042504329e-01 3.38 -7.527874713e-01 -7.527874713e-01 -8.073082855e-01 -8.073082855e-01 -6.810675714e-01 -6.810675714e-01 -8.116004199e-01 -8.116004199e-01 3.40 -6.747486626e-01 -6.747486626e-01 -7.246784509e-01 -7.246784509e-01 -6.094795127e-01 -6.094795127e-01 -7.222932279e-01 -7.222932279e-01 3.42 -5.991724017e-01 -5.991724017e-01 -6.444235929e-01 -6.444235929e-01 -5.403614263e-01 -5.403614263e-01 -6.368537554e-01 -6.368537554e-01 3.44 -5.264090482e-01 -5.264090482e-01 -5.669473504e-01 -5.669473504e-01 -4.740048956e-01 -4.740048956e-01 -5.557679942e-01 -5.557679942e-01 3.46 -4.568085590e-01 -4.568085590e-01 -4.926528489e-01 -4.926528489e-01 -4.107013936e-01 -4.107013936e-01 -4.794632850e-01 -4.794632850e-01 3.48 -3.907205043e-01 -3.907205043e-01 -4.219425344e-01 -4.219425344e-01 -3.507426032e-01 -3.507426032e-01 -4.082796922e-01 -4.082796922e-01 3.50 -3.284946966e-01 -3.284946966e-01 -3.552184979e-01 -3.552184979e-01 -2.944214579e-01 -2.944214579e-01 -3.424340359e-01 -3.424340359e-01 3.52 -2.704826924e-01 -2.704826924e-01 -2.928834897e-01 -2.928834897e-01 -2.420340123e-01 -2.420340123e-01 -2.819911213e-01 -2.819911213e-01 3.54 -2.170409470e-01 -2.170409470e-01 -2.353436303e-01 -2.353436303e-01 -1.938820804e-01 -1.938820804e-01 -2.268271951e-01 -2.268271951e-01 3.56 -1.685355933e-01 -1.685355933e-01 -1.830139526e-01 -1.830139526e-01 -1.502744683e-01 -1.502744683e-01 -1.766882219e-01 -1.766882219e-01 3.58 -1.253445155e-01 -1.253445155e-01 -1.363254726e-01 -1.363254726e-01 -1.115197850e-01 -1.115197850e-01 -1.316428174e-01 -1.316428174e-01 3.60 -8.784172578e-02 -8.784172578e-02 -9.572118623e-02 -9.572118623e-02 -7.789865618e-02 -7.789865618e-02 -9.244227488e-02 -9.244227488e-02 3.62 -5.634083776e-02 -5.634083776e-02 -6.160887320e-02 -6.160887320e-02 -4.960687061e-02 -4.960687061e-02 -5.952016489e-02 -5.952016489e-02 3.64 -3.099170110e-02 -3.099170110e-02 -3.424319314e-02 -3.424319314e-02 -2.669044407e-02 -2.669044407e-02 -3.312915816e-02 -3.312915816e-02 3.66 -1.180682829e-02 -1.180682829e-02 -1.361905675e-02 -1.361905675e-02 -9.388242238e-03 -9.388242238e-03 -1.326129492e-02 -1.326129492e-02 3.68 1.795551174e-04 1.795551174e-04 2.407523133e-04 2.407523133e-04 1.189764225e-04 1.189764225e-04 2.405887582e-04 2.405887582e-04 3.70 2.504171911e-17 2.504171911e-17 3.159545427e-17 3.159545427e-17 2.119330702e-17 2.119330702e-17 3.153573823e-17 3.153573823e-17 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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