# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Kinaci-A-Haskins-J-B-Sevik-C-Cagin-T--B-N-C # implementation = 2012--Kinaci-A--B-N-C--LAMMPS--ipr1 # composition = BN # 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 8.565487694e+02 8.565487694e+02 nan nan 0.52 nan nan nan nan 7.519747223e+02 7.519747223e+02 nan nan 0.54 1.055764064e+03 1.055764064e+03 nan nan 6.573160947e+02 6.573160947e+02 nan nan 0.56 9.293961776e+02 9.293961776e+02 nan nan 5.807386717e+02 5.807386717e+02 nan nan 0.58 8.264596076e+02 8.264596076e+02 1.085796477e+03 1.085796477e+03 5.048320290e+02 5.048320290e+02 nan nan 0.60 7.284017580e+02 7.284017580e+02 9.661428145e+02 9.661428145e+02 4.465869907e+02 4.465869907e+02 1.022542904e+03 1.022542904e+03 0.62 6.471236654e+02 6.471236654e+02 8.670869242e+02 8.670869242e+02 3.980260404e+02 3.980260404e+02 9.137600844e+02 9.137600844e+02 0.64 5.755702497e+02 5.755702497e+02 7.799781039e+02 7.799781039e+02 3.568147344e+02 3.568147344e+02 8.097914804e+02 8.097914804e+02 0.66 5.024686903e+02 5.024686903e+02 6.891164361e+02 6.891164361e+02 3.140123354e+02 3.140123354e+02 7.243561525e+02 7.243561525e+02 0.68 4.514136239e+02 4.514136239e+02 6.208756849e+02 6.208756849e+02 2.809172860e+02 2.809172860e+02 6.503020957e+02 6.503020957e+02 0.70 4.033470419e+02 4.033470419e+02 5.541357857e+02 5.541357857e+02 2.413738023e+02 2.413738023e+02 5.879170033e+02 5.879170033e+02 0.72 3.646826719e+02 3.646826719e+02 5.007510160e+02 5.007510160e+02 2.150979885e+02 2.150979885e+02 5.236755677e+02 5.236755677e+02 0.74 3.309942859e+02 3.309942859e+02 4.544478579e+02 4.544478579e+02 1.940728972e+02 1.940728972e+02 4.638473640e+02 4.638473640e+02 0.76 3.011062395e+02 3.011062395e+02 4.054086365e+02 4.054086365e+02 1.757218419e+02 1.757218419e+02 4.131537269e+02 4.131537269e+02 0.78 2.738231035e+02 2.738231035e+02 3.529175582e+02 3.529175582e+02 1.543067909e+02 1.543067909e+02 3.741297557e+02 3.741297557e+02 0.80 2.414543237e+02 2.414543237e+02 3.151315645e+02 3.151315645e+02 1.375486017e+02 1.375486017e+02 3.379438928e+02 3.379438928e+02 0.82 2.136432622e+02 2.136432622e+02 2.868618933e+02 2.868618933e+02 1.247385754e+02 1.247385754e+02 3.077951702e+02 3.077951702e+02 0.84 1.934402702e+02 1.934402702e+02 2.607380572e+02 2.607380572e+02 1.118186658e+02 1.118186658e+02 2.773289613e+02 2.773289613e+02 0.86 1.740397611e+02 1.740397611e+02 2.359391048e+02 2.359391048e+02 9.860431113e+01 9.860431113e+01 2.475967500e+02 2.475967500e+02 0.88 1.489848081e+02 1.489848081e+02 2.152784872e+02 2.152784872e+02 8.912431870e+01 8.912431870e+01 2.252371455e+02 2.252371455e+02 0.90 1.316125491e+02 1.316125491e+02 1.967586338e+02 1.967586338e+02 8.085119079e+01 8.085119079e+01 2.030874811e+02 2.030874811e+02 0.92 1.194649916e+02 1.194649916e+02 1.800672336e+02 1.800672336e+02 7.349321303e+01 7.349321303e+01 1.833204293e+02 1.833204293e+02 0.94 1.088200947e+02 1.088200947e+02 1.648564628e+02 1.648564628e+02 6.682294292e+01 6.682294292e+01 1.664059480e+02 1.664059480e+02 0.96 9.896262322e+01 9.896262322e+01 1.505603227e+02 1.505603227e+02 6.075386554e+01 6.075386554e+01 1.505100721e+02 1.505100721e+02 0.98 8.761238268e+01 8.761238268e+01 1.354762207e+02 1.354762207e+02 5.522897550e+01 5.522897550e+01 1.346330806e+02 1.346330806e+02 1.00 7.788211843e+01 7.788211843e+01 1.215347584e+02 1.215347584e+02 4.993171837e+01 4.993171837e+01 1.209188590e+02 1.209188590e+02 1.02 7.064424955e+01 7.064424955e+01 1.044412131e+02 1.044412131e+02 4.304158435e+01 4.304158435e+01 1.101655751e+02 1.101655751e+02 1.04 6.412315900e+01 6.412315900e+01 8.909201640e+01 8.909201640e+01 3.669740470e+01 3.669740470e+01 1.004883550e+02 1.004883550e+02 1.06 5.828565726e+01 5.828565726e+01 8.059951311e+01 8.059951311e+01 3.290175657e+01 3.290175657e+01 9.180234948e+01 9.180234948e+01 1.08 5.296084241e+01 5.296084241e+01 7.313135621e+01 7.313135621e+01 2.955137797e+01 2.955137797e+01 8.324333886e+01 8.324333886e+01 1.10 4.806001545e+01 4.806001545e+01 6.666452403e+01 6.666452403e+01 2.666221828e+01 2.666221828e+01 7.242023836e+01 7.242023836e+01 1.12 4.237378261e+01 4.237378261e+01 6.089671424e+01 6.089671424e+01 2.409427638e+01 2.409427638e+01 6.251943336e+01 6.251943336e+01 1.14 3.642676781e+01 3.642676781e+01 5.557768201e+01 5.557768201e+01 2.173562577e+01 2.173562577e+01 5.358575796e+01 5.358575796e+01 1.16 3.214900241e+01 3.214900241e+01 5.067421479e+01 5.067421479e+01 1.957036964e+01 1.957036964e+01 4.474091436e+01 4.474091436e+01 1.18 2.880324359e+01 2.880324359e+01 4.476312627e+01 4.476312627e+01 1.621354752e+01 1.621354752e+01 3.944131420e+01 3.944131420e+01 1.20 2.579924185e+01 2.579924185e+01 3.584543976e+01 3.584543976e+01 8.593456621e+00 8.593456621e+00 3.533149459e+01 3.533149459e+01 1.22 2.315911052e+01 2.315911052e+01 2.756285577e+01 2.756285577e+01 -2.580473823e+00 -2.580473823e+00 3.166970716e+01 3.166970716e+01 1.24 2.076419911e+01 2.076419911e+01 2.398531365e+01 2.398531365e+01 -4.112330464e+00 -4.112330464e+00 2.842484402e+01 2.842484402e+01 1.26 1.856923951e+01 1.856923951e+01 2.098319055e+01 2.098319055e+01 -4.648875203e+00 -4.648875203e+00 2.546084861e+01 2.546084861e+01 1.28 1.655890974e+01 1.655890974e+01 1.835188921e+01 1.835188921e+01 -5.155731177e+00 -5.155731177e+00 2.274435023e+01 2.274435023e+01 1.30 1.471901323e+01 1.471901323e+01 1.605569512e+01 1.605569512e+01 -5.669724468e+00 -5.669724468e+00 2.021109291e+01 2.021109291e+01 1.32 1.303639801e+01 1.303639801e+01 1.396822801e+01 1.396822801e+01 -6.115820991e+00 -6.115820991e+00 1.703540978e+01 1.703540978e+01 1.34 1.149888163e+01 1.149888163e+01 1.206680502e+01 1.206680502e+01 -6.495197482e+00 -6.495197482e+00 1.348926351e+01 1.348926351e+01 1.36 9.229887960e+00 9.229887960e+00 1.033679254e+01 1.033679254e+01 -6.813997967e+00 -6.813997967e+00 1.074336365e+01 1.074336365e+01 1.38 4.577822097e+00 4.577822097e+00 8.764643164e+00 8.764643164e+00 -7.077876669e+00 -7.077876669e+00 9.058663447e+00 9.058663447e+00 1.40 -1.905935798e+00 -1.905935798e+00 7.337817522e+00 7.337817522e+00 -7.292034614e+00 -7.292034614e+00 7.554716663e+00 7.554716663e+00 1.42 -4.730113868e+00 -4.730113868e+00 6.044711599e+00 6.044711599e+00 -7.461253591e+00 -7.461253591e+00 5.833869189e+00 5.833869189e+00 1.44 -5.135009282e+00 -5.135009282e+00 4.874589247e+00 4.874589247e+00 -7.589927643e+00 -7.589927643e+00 3.868671260e+00 3.868671260e+00 1.46 -5.454816577e+00 -5.454816577e+00 3.817519453e+00 3.817519453e+00 -7.682092294e+00 -7.682092294e+00 2.163515482e+00 2.163515482e+00 1.48 -5.754185143e+00 -5.754185143e+00 2.864318066e+00 2.864318066e+00 -7.741451644e+00 -7.741451644e+00 1.133563492e+00 1.133563492e+00 1.50 -6.048991219e+00 -6.048991219e+00 2.006493649e+00 2.006493649e+00 -7.771403492e+00 -7.771403492e+00 3.306891550e-01 3.306891550e-01 1.52 -6.295779720e+00 -6.295779720e+00 1.236197183e+00 1.236197183e+00 -7.775062640e+00 -7.775062640e+00 -3.812733460e-01 -3.812733460e-01 1.54 -6.497026891e+00 -6.497026891e+00 5.461753449e-01 5.461753449e-01 -7.755282489e+00 -7.755282489e+00 -1.008059465e+00 -1.008059465e+00 1.56 -6.657097484e+00 -6.657097484e+00 -7.027289118e-02 -7.027289118e-02 -7.714675060e+00 -7.714675060e+00 -1.558343172e+00 -1.558343172e+00 1.58 -6.780002792e+00 -6.780002792e+00 -6.193365619e-01 -6.193365619e-01 -7.655629547e+00 -7.655629547e+00 -2.043875101e+00 -2.043875101e+00 1.60 -6.869427266e+00 -6.869427266e+00 -1.106730148e+00 -1.106730148e+00 -7.580329514e+00 -7.580329514e+00 -2.470520910e+00 -2.470520910e+00 1.62 -6.928753202e+00 -6.928753202e+00 -1.537728336e+00 -1.537728336e+00 -7.490768822e+00 -7.490768822e+00 -2.843427637e+00 -2.843427637e+00 1.64 -6.961083634e+00 -6.961083634e+00 -1.917198300e+00 -1.917198300e+00 -7.388766387e+00 -7.388766387e+00 -3.167341076e+00 -3.167341076e+00 1.66 -6.969263559e+00 -6.969263559e+00 -2.461502774e+00 -2.461502774e+00 -7.275979848e+00 -7.275979848e+00 -3.446635405e+00 -3.446635405e+00 1.68 -6.955899617e+00 -6.955899617e+00 -3.656912392e+00 -3.656912392e+00 -7.153918225e+00 -7.153918225e+00 -3.685340700e+00 -3.685340700e+00 1.70 -6.923378332e+00 -6.923378332e+00 -5.263782264e+00 -5.263782264e+00 -7.023953635e+00 -7.023953635e+00 -3.887168464e+00 -3.887168464e+00 1.72 -6.873883020e+00 -6.873883020e+00 -6.612370987e+00 -6.612370987e+00 -6.887332139e+00 -6.887332139e+00 -4.055535322e+00 -4.055535322e+00 1.74 -6.809409452e+00 -6.809409452e+00 -6.875641511e+00 -6.875641511e+00 -6.745183787e+00 -6.745183787e+00 -4.193585012e+00 -4.193585012e+00 1.76 -6.731780375e+00 -6.731780375e+00 -6.840045882e+00 -6.840045882e+00 -6.598531900e+00 -6.598531900e+00 -4.304208786e+00 -4.304208786e+00 1.78 -6.642658954e+00 -6.642658954e+00 -6.782784860e+00 -6.782784860e+00 -6.448301667e+00 -6.448301667e+00 -4.390064337e+00 -4.390064337e+00 1.80 -6.543561233e+00 -6.543561233e+00 -6.716628504e+00 -6.716628504e+00 -6.295328098e+00 -6.295328098e+00 -4.453593361e+00 -4.453593361e+00 1.82 -6.435867666e+00 -6.435867666e+00 -6.651626626e+00 -6.651626626e+00 -6.140363364e+00 -6.140363364e+00 -4.497037845e+00 -4.497037845e+00 1.84 -6.320833798e+00 -6.320833798e+00 -6.581269847e+00 -6.581269847e+00 -5.984083602e+00 -5.984083602e+00 -4.556205899e+00 -4.556205899e+00 1.86 -6.199600149e+00 -6.199600149e+00 -6.499074527e+00 -6.499074527e+00 -5.827095186e+00 -5.827095186e+00 -4.862072853e+00 -4.862072853e+00 1.88 -6.073201370e+00 -6.073201370e+00 -6.406573898e+00 -6.406573898e+00 -5.669940536e+00 -5.669940536e+00 -5.371148398e+00 -5.371148398e+00 1.90 -5.942574705e+00 -5.942574705e+00 -6.305164706e+00 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