# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = CrW # 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 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 1.274232646e+03 1.274232646e+03 nan nan 0.76 nan nan nan nan 1.149448372e+03 1.149448372e+03 nan nan 0.78 nan nan nan nan 1.038221657e+03 1.038221657e+03 nan nan 0.80 nan nan nan nan 9.387029559e+02 9.387029559e+02 nan nan 0.82 nan nan nan nan 8.492718547e+02 8.492718547e+02 nan nan 0.84 nan nan nan nan 7.684790610e+02 7.684790610e+02 nan nan 0.86 1.238213341e+03 1.238213341e+03 nan nan 6.953371773e+02 6.953371773e+02 nan nan 0.88 1.130760699e+03 1.130760699e+03 nan nan 6.291485053e+02 6.291485053e+02 nan nan 0.90 1.033524444e+03 1.033524444e+03 nan nan 5.692617007e+02 5.692617007e+02 nan nan 0.92 9.454825553e+02 9.454825553e+02 nan nan 5.149104599e+02 5.149104599e+02 nan nan 0.94 8.655996914e+02 8.655996914e+02 nan nan 4.655276852e+02 4.655276852e+02 nan nan 0.96 7.929137581e+02 7.929137581e+02 1.142473332e+03 1.142473332e+03 4.206150298e+02 4.206150298e+02 1.238403900e+03 1.238403900e+03 0.98 7.266991205e+02 7.266991205e+02 1.051963530e+03 1.051963530e+03 3.797346009e+02 3.797346009e+02 1.144517060e+03 1.144517060e+03 1.00 6.663874287e+02 6.663874287e+02 9.689574138e+02 9.689574138e+02 3.425762497e+02 3.425762497e+02 1.058552121e+03 1.058552121e+03 1.02 6.114958934e+02 6.114958934e+02 8.928700334e+02 8.928700334e+02 3.088325986e+02 3.088325986e+02 9.797166353e+02 9.797166353e+02 1.04 5.614913002e+02 5.614913002e+02 8.232740258e+02 8.232740258e+02 2.783057526e+02 2.783057526e+02 9.073562853e+02 9.073562853e+02 1.06 5.157883464e+02 5.157883464e+02 7.598034031e+02 7.598034031e+02 2.508375502e+02 2.508375502e+02 8.409131013e+02 8.409131013e+02 1.08 4.739245093e+02 4.739245093e+02 7.019778339e+02 7.019778339e+02 2.262041887e+02 2.262041887e+02 7.798463769e+02 7.798463769e+02 1.10 4.354649284e+02 4.354649284e+02 6.492549369e+02 6.492549369e+02 2.041484679e+02 2.041484679e+02 7.237377153e+02 7.237377153e+02 1.12 4.001087555e+02 4.001087555e+02 6.011749930e+02 6.011749930e+02 1.844600719e+02 1.844600719e+02 6.722135406e+02 6.722135406e+02 1.14 3.676287690e+02 3.676287690e+02 5.573215918e+02 5.573215918e+02 1.669522570e+02 1.669522570e+02 6.249184348e+02 6.249184348e+02 1.16 3.378370914e+02 3.378370914e+02 5.172960367e+02 5.172960367e+02 1.514353449e+02 1.514353449e+02 5.815045298e+02 5.815045298e+02 1.18 3.105125698e+02 3.105125698e+02 4.806710480e+02 4.806710480e+02 1.376410510e+02 1.376410510e+02 5.416434868e+02 5.416434868e+02 1.20 2.854708468e+02 2.854708468e+02 4.471183051e+02 4.471183051e+02 1.253741609e+02 1.253741609e+02 5.050425257e+02 5.050425257e+02 1.22 2.625355194e+02 2.625355194e+02 4.163593051e+02 4.163593051e+02 1.144759897e+02 1.144759897e+02 4.714203706e+02 4.714203706e+02 1.24 2.415286874e+02 2.415286874e+02 3.881383481e+02 3.881383481e+02 1.048005628e+02 1.048005628e+02 4.404594656e+02 4.404594656e+02 1.26 2.222822404e+02 2.222822404e+02 3.622077758e+02 3.622077758e+02 9.620040741e+01 9.620040741e+01 4.119167665e+02 4.119167665e+02 1.28 2.046591465e+02 2.046591465e+02 3.382845545e+02 3.382845545e+02 8.854071419e+01 8.854071419e+01 3.855744394e+02 3.855744394e+02 1.30 1.885412734e+02 1.885412734e+02 3.161355603e+02 3.161355603e+02 8.171215954e+01 8.171215954e+01 3.612242300e+02 3.612242300e+02 1.32 1.738355892e+02 1.738355892e+02 2.955908748e+02 2.955908748e+02 7.561799482e+01 7.561799482e+01 3.386699447e+02 3.386699447e+02 1.34 1.604347401e+02 1.604347401e+02 2.765139190e+02 2.765139190e+02 7.017438728e+01 7.017438728e+01 3.176907703e+02 3.176907703e+02 1.36 1.481645234e+02 1.481645234e+02 2.587764418e+02 2.587764418e+02 6.530322536e+01 6.530322536e+01 2.980989131e+02 2.980989131e+02 1.38 1.369209867e+02 1.369209867e+02 2.422577050e+02 2.422577050e+02 6.096297802e+01 6.096297802e+01 2.797482816e+02 2.797482816e+02 1.40 1.266126031e+02 1.266126031e+02 2.268391287e+02 2.268391287e+02 5.707522510e+01 5.707522510e+01 2.625424598e+02 2.625424598e+02 1.42 1.171605898e+02 1.171605898e+02 2.124013564e+02 2.124013564e+02 5.354972926e+01 5.354972926e+01 2.463933013e+02 2.463933013e+02 1.44 1.084982222e+02 1.084982222e+02 1.988367397e+02 1.988367397e+02 5.030789691e+01 5.030789691e+01 2.312057503e+02 2.312057503e+02 1.46 1.005651351e+02 1.005651351e+02 1.860726880e+02 1.860726880e+02 4.730560729e+01 4.730560729e+01 2.169100606e+02 2.169100606e+02 1.48 9.329878387e+01 9.329878387e+01 1.740346309e+02 1.740346309e+02 4.450294681e+01 4.450294681e+01 2.034445633e+02 2.034445633e+02 1.50 8.662949210e+01 8.662949210e+01 1.626462661e+02 1.626462661e+02 4.187036937e+01 4.187036937e+01 1.907506736e+02 1.907506736e+02 1.52 8.049957614e+01 8.049957614e+01 1.518611072e+02 1.518611072e+02 3.938516103e+01 3.938516103e+01 1.787767553e+02 1.787767553e+02 1.54 7.485365431e+01 7.485365431e+01 1.416467552e+02 1.416467552e+02 3.703080529e+01 3.703080529e+01 1.674727125e+02 1.674727125e+02 1.56 6.963654131e+01 6.963654131e+01 1.319747970e+02 1.319747970e+02 3.479320575e+01 3.479320575e+01 1.567871821e+02 1.567871821e+02 1.58 6.480995286e+01 6.480995286e+01 1.228231558e+02 1.228231558e+02 3.266385725e+01 3.266385725e+01 1.466701943e+02 1.466701943e+02 1.60 6.034432931e+01 6.034432931e+01 1.141706560e+02 1.141706560e+02 3.063413215e+01 3.063413215e+01 1.370727616e+02 1.370727616e+02 1.62 5.618355888e+01 5.618355888e+01 1.059956387e+02 1.059956387e+02 2.869526441e+01 2.869526441e+01 1.279581870e+02 1.279581870e+02 1.64 5.227036205e+01 5.227036205e+01 9.827390157e+01 9.827390157e+01 2.684005993e+01 2.684005993e+01 1.192877351e+02 1.192877351e+02 1.66 4.856339600e+01 4.856339600e+01 9.097019877e+01 9.097019877e+01 2.506175506e+01 2.506175506e+01 1.110249529e+02 1.110249529e+02 1.68 4.504155135e+01 4.504155135e+01 8.406215847e+01 8.406215847e+01 2.335388367e+01 2.335388367e+01 1.031477320e+02 1.031477320e+02 1.70 4.168956316e+01 4.168956316e+01 7.752896105e+01 7.752896105e+01 2.171085961e+01 2.171085961e+01 9.563252135e+01 9.563252135e+01 1.72 3.849626487e+01 3.849626487e+01 7.135484664e+01 7.135484664e+01 2.012931110e+01 2.012931110e+01 8.845930222e+01 8.845930222e+01 1.74 3.545288668e+01 3.545288668e+01 6.554093029e+01 6.554093029e+01 1.860655412e+01 1.860655412e+01 8.161679435e+01 8.161679435e+01 1.76 3.255190560e+01 3.255190560e+01 6.008493335e+01 6.008493335e+01 1.713971217e+01 1.713971217e+01 7.509657339e+01 7.509657339e+01 1.78 2.978695523e+01 2.978695523e+01 5.496598747e+01 5.496598747e+01 1.572606790e+01 1.572606790e+01 6.889604161e+01 6.889604161e+01 1.80 2.715281150e+01 2.715281150e+01 5.016517357e+01 5.016517357e+01 1.436426360e+01 1.436426360e+01 6.303470788e+01 6.303470788e+01 1.82 2.464830661e+01 2.464830661e+01 4.566491992e+01 4.566491992e+01 1.305363811e+01 1.305363811e+01 5.751012282e+01 5.751012282e+01 1.84 2.227199727e+01 2.227199727e+01 4.144931425e+01 4.144931425e+01 1.179419995e+01 1.179419995e+01 5.231217850e+01 5.231217850e+01 1.86 2.002126434e+01 2.002126434e+01 3.750351867e+01 3.750351867e+01 1.058626829e+01 1.058626829e+01 4.743201085e+01 4.743201085e+01 1.88 1.789353470e+01 1.789353470e+01 3.381351954e+01 3.381351954e+01 9.430340756e+00 9.430340756e+00 4.286152863e+01 4.286152863e+01 1.90 1.588584426e+01 1.588584426e+01 3.036614865e+01 3.036614865e+01 8.327472174e+00 8.327472174e+00 3.859336822e+01 3.859336822e+01 1.92 1.399549686e+01 1.399549686e+01 2.714936143e+01 2.714936143e+01 7.279704321e+00 7.279704321e+00 3.461386821e+01 3.461386821e+01 1.94 1.222011605e+01 1.222011605e+01 2.415267104e+01 2.415267104e+01 6.290365814e+00 6.290365814e+00 3.090517416e+01 3.090517416e+01 1.96 1.055822001e+01 1.055822001e+01 2.136683379e+01 2.136683379e+01 5.362821846e+00 5.362821846e+00 2.745869046e+01 2.745869046e+01 1.98 9.009450302e+00 9.009450302e+00 1.878681836e+01 1.878681836e+01 4.502568383e+00 4.502568383e+00 2.426674689e+01 2.426674689e+01 2.00 7.573262167e+00 7.573262167e+00 1.640668752e+01 1.640668752e+01 3.713311044e+00 3.713311044e+00 2.132285710e+01 2.132285710e+01 2.02 6.249436459e+00 6.249436459e+00 1.420661773e+01 1.420661773e+01 2.982236614e+00 2.982236614e+00 1.861971482e+01 1.861971482e+01 2.04 5.032600091e+00 5.032600091e+00 1.217539916e+01 1.217539916e+01 2.304453834e+00 2.304453834e+00 1.614305888e+01 1.614305888e+01 2.06 3.916331987e+00 3.916331987e+00 1.030335858e+01 1.030335858e+01 1.676947950e+00 1.676947950e+00 1.387668637e+01 1.387668637e+01 2.08 2.894590265e+00 2.894590265e+00 8.581291739e+00 8.581291739e+00 1.096971653e+00 1.096971653e+00 1.180535210e+01 1.180535210e+01 2.10 1.961725871e+00 1.961725871e+00 7.001390019e+00 7.001390019e+00 5.628193150e-01 5.628193150e-01 9.914492475e+00 9.914492475e+00 2.12 1.112448230e+00 1.112448230e+00 5.556478677e+00 5.556478677e+00 7.308414492e-02 7.308414492e-02 8.191119585e+00 8.191119585e+00 2.14 3.416347226e-01 3.416347226e-01 4.239666160e+00 4.239666160e+00 -3.736169566e-01 -3.736169566e-01 6.624353876e+00 6.624353876e+00 2.16 -3.557308032e-01 -3.557308032e-01 3.044222705e+00 3.044222705e+00 -7.786487792e-01 -7.786487792e-01 5.203836544e+00 5.203836544e+00 2.18 -9.836282871e-01 -9.836282871e-01 1.963241159e+00 1.963241159e+00 -1.143421622e+00 -1.143421622e+00 3.919210624e+00 3.919210624e+00 2.20 -1.545360066e+00 -1.545360066e+00 9.893150755e-01 9.893150755e-01 -1.469861035e+00 -1.469861035e+00 2.760413092e+00 2.760413092e+00 2.22 -2.043267412e+00 -2.043267412e+00 1.155488735e-01 1.155488735e-01 -1.760117374e+00 -1.760117374e+00 1.717955282e+00 1.717955282e+00 2.24 -2.479298951e+00 -2.479298951e+00 -6.646598202e-01 -6.646598202e-01 -2.016329064e+00 -2.016329064e+00 7.792715640e-01 7.792715640e-01 2.26 -2.855754056e+00 -2.855754056e+00 -1.358422324e+00 -1.358422324e+00 -2.240623413e+00 -2.240623413e+00 -6.440230635e-02 -6.440230635e-02 2.28 -3.174716162e+00 -3.174716162e+00 -1.972651592e+00 -1.972651592e+00 -2.435118223e+00 -2.435118223e+00 -8.197388607e-01 -8.197388607e-01 2.30 -3.438044980e+00 -3.438044980e+00 -2.514041914e+00 -2.514041914e+00 -2.601935047e+00 -2.601935047e+00 -1.493225445e+00 -1.493225445e+00 2.32 -3.657559155e+00 -3.657559155e+00 -2.989775155e+00 -2.989775155e+00 -2.743328827e+00 -2.743328827e+00 -2.091040180e+00 -2.091040180e+00 2.34 -3.843847149e+00 -3.843847149e+00 -3.406846179e+00 -3.406846179e+00 -2.861807246e+00 -2.861807246e+00 -2.619147503e+00 -2.619147503e+00 2.36 -4.001031083e+00 -4.001031083e+00 -3.771770590e+00 -3.771770590e+00 -2.959960041e+00 -2.959960041e+00 -3.083609230e+00 -3.083609230e+00 2.38 -4.133216409e+00 -4.133216409e+00 -4.090928250e+00 -4.090928250e+00 -3.040379391e+00 -3.040379391e+00 -3.490802520e+00 -3.490802520e+00 2.40 -4.244313633e+00 -4.244313633e+00 -4.370440656e+00 -4.370440656e+00 -3.105659904e+00 -3.105659904e+00 -3.847229341e+00 -3.847229341e+00 2.42 -4.337722998e+00 -4.337722998e+00 -4.616073238e+00 -4.616073238e+00 -3.158381111e+00 -3.158381111e+00 -4.161121746e+00 -4.161121746e+00 2.44 -4.416824799e+00 -4.416824799e+00 -4.833336467e+00 -4.833336467e+00 -3.201053225e+00 -3.201053225e+00 -4.439269756e+00 -4.439269756e+00 2.46 -4.483442424e+00 -4.483442424e+00 -5.025580456e+00 -5.025580456e+00 -3.235154592e+00 -3.235154592e+00 -4.685846601e+00 -4.685846601e+00 2.48 -4.538093515e+00 -4.538093515e+00 -5.194351574e+00 -5.194351574e+00 -3.261310775e+00 -3.261310775e+00 -4.903213838e+00 -4.903213838e+00 2.50 -4.581246745e+00 -4.581246745e+00 -5.341068487e+00 -5.341068487e+00 -3.280133322e+00 -3.280133322e+00 -5.093709244e+00 -5.093709244e+00 2.52 -4.613361034e+00 -4.613361034e+00 -5.467076252e+00 -5.467076252e+00 -3.292244680e+00 -3.292244680e+00 -5.259396593e+00 -5.259396593e+00 2.54 -4.634885430e+00 -4.634885430e+00 -5.573669024e+00 -5.573669024e+00 -3.298258705e+00 -3.298258705e+00 -5.402130804e+00 -5.402130804e+00 2.56 -4.646229352e+00 -4.646229352e+00 -5.662081428e+00 -5.662081428e+00 -3.298836395e+00 -3.298836395e+00 -5.523678907e+00 -5.523678907e+00 2.58 -4.647779564e+00 -4.647779564e+00 -5.733468930e+00 -5.733468930e+00 -3.294680408e+00 -3.294680408e+00 -5.625722971e+00 -5.625722971e+00 2.60 -4.639945810e+00 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