# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CrFe # 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 2024-01-04 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 4.408189692e+03 4.408189692e+03 nan nan 0.76 nan nan nan nan 3.952314255e+03 3.952314255e+03 nan nan 0.78 nan nan nan nan 3.545760618e+03 3.545760618e+03 nan nan 0.80 nan nan nan nan 3.182285512e+03 3.182285512e+03 nan nan 0.82 nan nan nan nan 2.858182797e+03 2.858182797e+03 nan nan 0.84 nan nan nan nan 2.572549763e+03 2.572549763e+03 nan nan 0.86 4.159387048e+03 4.159387048e+03 nan nan 2.319154427e+03 2.319154427e+03 nan nan 0.88 3.779698833e+03 3.779698833e+03 nan nan 2.093098232e+03 2.093098232e+03 nan nan 0.90 3.436372722e+03 3.436372722e+03 nan nan 1.890685421e+03 1.890685421e+03 nan nan 0.92 3.125528452e+03 3.125528452e+03 nan nan 1.708767849e+03 1.708767849e+03 nan nan 0.94 2.844204803e+03 2.844204803e+03 nan nan 1.544692101e+03 1.544692101e+03 nan nan 0.96 2.592629913e+03 2.592629913e+03 3.751644507e+03 3.751644507e+03 1.396145677e+03 1.396145677e+03 4.027567294e+03 4.027567294e+03 0.98 2.366958155e+03 2.366958155e+03 3.438186078e+03 3.438186078e+03 1.261203604e+03 1.261203604e+03 3.697138122e+03 3.697138122e+03 1.00 2.163288619e+03 2.163288619e+03 3.150950216e+03 3.150950216e+03 1.138344562e+03 1.138344562e+03 3.394641794e+03 3.394641794e+03 1.02 1.978434151e+03 1.978434151e+03 2.887227763e+03 2.887227763e+03 1.026178884e+03 1.026178884e+03 3.116913730e+03 3.116913730e+03 1.04 1.809934236e+03 1.809934236e+03 2.647449384e+03 2.647449384e+03 9.235852744e+02 9.235852744e+02 2.861456452e+03 2.861456452e+03 1.06 1.655733172e+03 1.655733172e+03 2.430108277e+03 2.430108277e+03 8.296183857e+02 8.296183857e+02 2.628222427e+03 2.628222427e+03 1.08 1.514167524e+03 1.514167524e+03 2.232555846e+03 2.232555846e+03 7.435123868e+02 7.435123868e+02 2.416363928e+03 2.416363928e+03 1.10 1.383861309e+03 1.383861309e+03 2.052539385e+03 2.052539385e+03 6.645919457e+02 6.645919457e+02 2.223365590e+03 2.223365590e+03 1.12 1.263754499e+03 1.263754499e+03 1.888088669e+03 1.888088669e+03 5.922222803e+02 5.922222803e+02 2.047019155e+03 2.047019155e+03 1.14 1.152884792e+03 1.152884792e+03 1.737541035e+03 1.737541035e+03 5.258339741e+02 5.258339741e+02 1.885430500e+03 1.885430500e+03 1.16 1.050436912e+03 1.050436912e+03 1.599407353e+03 1.599407353e+03 4.648902481e+02 4.648902481e+02 1.736992826e+03 1.736992826e+03 1.18 9.556946433e+02 9.556946433e+02 1.472344084e+03 1.472344084e+03 4.088997218e+02 4.088997218e+02 1.600340176e+03 1.600340176e+03 1.20 8.679881761e+02 8.679881761e+02 1.355148317e+03 1.355148317e+03 3.574265576e+02 3.574265576e+02 1.474273642e+03 1.474273642e+03 1.22 7.867292340e+02 7.867292340e+02 1.246730856e+03 1.246730856e+03 3.100529008e+02 3.100529008e+02 1.357747036e+03 1.357747036e+03 1.24 7.113967215e+02 7.113967215e+02 1.146131611e+03 1.146131611e+03 2.663700531e+02 2.663700531e+02 1.249891961e+03 1.249891961e+03 1.26 6.415240558e+02 6.415240558e+02 1.052553908e+03 1.052553908e+03 2.260099672e+02 2.260099672e+02 1.149953756e+03 1.149953756e+03 1.28 5.766756044e+02 5.766756044e+02 9.653014864e+02 9.653014864e+02 1.886097599e+02 1.886097599e+02 1.057242853e+03 1.057242853e+03 1.30 5.164576243e+02 5.164576243e+02 8.839101637e+02 8.839101637e+02 1.543457140e+02 1.543457140e+02 9.711285818e+02 9.711285818e+02 1.32 4.605078848e+02 4.605078848e+02 8.079801213e+02 8.079801213e+02 1.260144132e+02 1.260144132e+02 8.910138064e+02 8.910138064e+02 1.34 4.084739120e+02 4.084739120e+02 7.371343720e+02 7.371343720e+02 1.033038793e+02 1.033038793e+02 8.163371505e+02 8.163371505e+02 1.36 3.600350767e+02 3.600350767e+02 6.710125462e+02 6.710125462e+02 8.500945365e+01 8.500945365e+01 7.465667999e+02 7.465667999e+02 1.38 3.149028410e+02 3.149028410e+02 6.092578462e+02 6.092578462e+02 7.018999322e+01 7.018999322e+01 6.812588009e+02 6.812588009e+02 1.40 2.728041067e+02 2.728041067e+02 5.515184157e+02 5.515184157e+02 5.810879982e+01 5.810879982e+01 6.200779943e+02 6.200779943e+02 1.42 2.335130598e+02 2.335130598e+02 4.974645084e+02 4.974645084e+02 4.819429581e+01 4.819429581e+01 5.626922537e+02 5.626922537e+02 1.44 1.968572051e+02 1.968572051e+02 4.468098292e+02 4.468098292e+02 4.000808783e+01 4.000808783e+01 5.088399666e+02 5.088399666e+02 1.46 1.626792040e+02 1.626792040e+02 3.992861096e+02 3.992861096e+02 3.321101005e+01 3.321101005e+01 4.582934036e+02 4.582934036e+02 1.48 1.313061782e+02 1.313061782e+02 3.546294650e+02 3.546294650e+02 2.753662136e+01 2.753662136e+01 4.108416710e+02 4.108416710e+02 1.50 1.055602686e+02 1.055602686e+02 3.126169847e+02 3.126169847e+02 2.277865608e+01 2.277865608e+01 3.662837381e+02 3.662837381e+02 1.52 8.497943680e+01 8.497943680e+01 2.730861415e+02 2.730861415e+02 1.878053170e+01 1.878053170e+01 3.244240981e+02 3.244240981e+02 1.54 6.849440044e+01 6.849440044e+01 2.358943902e+02 2.358943902e+02 1.541750894e+01 1.541750894e+01 2.850625630e+02 2.850625630e+02 1.56 5.526047829e+01 5.526047829e+01 2.009054092e+02 2.009054092e+02 1.258573452e+01 1.258573452e+01 2.480214730e+02 2.480214730e+02 1.58 4.460956461e+01 4.460956461e+01 1.679872760e+02 1.679872760e+02 1.019823713e+01 1.019823713e+01 2.131411645e+02 2.131411645e+02 1.60 3.600920251e+01 3.600920251e+01 1.370205906e+02 1.370205906e+02 8.182782250e+00 8.182782250e+00 1.802813316e+02 1.802813316e+02 1.62 2.903731243e+01 2.903731243e+01 1.098450127e+02 1.098450127e+02 6.480357803e+00 6.480357803e+00 1.493113735e+02 1.493113735e+02 1.64 2.335949947e+01 2.335949947e+01 8.793160944e+01 8.793160944e+01 5.042954996e+00 5.042954996e+00 1.207956095e+02 1.207956095e+02 1.66 1.871402125e+01 1.871402125e+01 7.028287165e+01 7.028287165e+01 3.830849188e+00 3.830849188e+00 9.732573983e+01 9.732573983e+01 1.68 1.489657072e+01 1.489657072e+01 5.607213416e+01 5.607213416e+01 2.811014248e+00 2.811014248e+00 7.833604558e+01 7.833604558e+01 1.70 1.174601407e+01 1.174601407e+01 4.463586961e+01 4.463586961e+01 1.955477796e+00 1.955477796e+00 6.297350271e+01 6.297350271e+01 1.72 9.135129876e+00 9.135129876e+00 3.543938480e+01 3.543938480e+01 1.240654725e+00 1.240654725e+00 5.054564812e+01 5.054564812e+01 1.74 6.965372974e+00 6.965372974e+00 2.804915801e+01 2.804915801e+01 6.468865149e-01 6.468865149e-01 4.049197660e+01 4.049197660e+01 1.76 5.160426716e+00 5.160426716e+00 2.211455500e+01 2.211455500e+01 1.579473837e-01 1.579473837e-01 3.235741409e+01 3.235741409e+01 1.78 3.658458806e+00 3.658458806e+00 1.735604727e+01 1.735604727e+01 -2.407151040e-01 -2.407151040e-01 2.577266291e+01 2.577266291e+01 1.80 2.408107037e+00 2.408107037e+00 1.352287781e+01 1.352287781e+01 -5.635760162e-01 -5.635760162e-01 2.043968900e+01 2.043968900e+01 1.82 1.366805822e+00 1.366805822e+00 1.043309130e+01 1.043309130e+01 -8.235873987e-01 -8.235873987e-01 1.611885599e+01 1.611885599e+01 1.84 4.995324943e-01 4.995324943e-01 7.940101456e+00 7.940101456e+00 -1.031778258e+00 -1.031778258e+00 1.261703791e+01 1.261703791e+01 1.86 -2.221722059e-01 -2.221722059e-01 5.927010808e+00 5.927010808e+00 -1.197662324e+00 -1.197662324e+00 9.778588640e+00 9.778588640e+00 1.88 -8.208172420e-01 -8.208172420e-01 4.299624381e+00 4.299624381e+00 -1.329729861e+00 -1.329729861e+00 7.476851927e+00 7.476851927e+00 1.90 -1.314873712e+00 -1.314873712e+00 2.983729317e+00 2.983729317e+00 -1.433793936e+00 -1.433793936e+00 5.608662404e+00 5.608662404e+00 1.92 -1.719740468e+00 -1.719740468e+00 1.920030656e+00 1.920030656e+00 -1.514709667e+00 -1.514709667e+00 4.090299689e+00 4.090299689e+00 1.94 -2.048427734e+00 -2.048427734e+00 1.059311736e+00 1.059311736e+00 -1.576748182e+00 -1.576748182e+00 2.854014819e+00 2.854014819e+00 1.96 -2.312061774e+00 -2.312061774e+00 3.609060721e-01 3.609060721e-01 -1.623692149e+00 -1.623692149e+00 1.845708525e+00 1.845708525e+00 1.98 -2.519982939e+00 -2.519982939e+00 -2.082543320e-01 -2.082543320e-01 -1.658914739e+00 -1.658914739e+00 1.025467260e+00 1.025467260e+00 2.00 -2.679958247e+00 -2.679958247e+00 -6.751571224e-01 -6.751571224e-01 -1.685443059e+00 -1.685443059e+00 3.468330641e-01 3.468330641e-01 2.02 -2.798220076e+00 -2.798220076e+00 -1.061237535e+00 -1.061237535e+00 -1.706013596e+00 -1.706013596e+00 -2.149262027e-01 -2.149262027e-01 2.04 -2.879668371e+00 -2.879668371e+00 -1.382923364e+00 -1.382923364e+00 -1.722871894e+00 -1.722871894e+00 -6.806864875e-01 -6.806864875e-01 2.06 -2.939677692e+00 -2.939677692e+00 -1.666160274e+00 -1.666160274e+00 -1.743816147e+00 -1.743816147e+00 -1.080904167e+00 -1.080904167e+00 2.08 -2.971947110e+00 -2.971947110e+00 -1.905231654e+00 -1.905231654e+00 -1.761681893e+00 -1.761681893e+00 -1.413819711e+00 -1.413819711e+00 2.10 -2.990003908e+00 -2.990003908e+00 -2.119763483e+00 -2.119763483e+00 -1.782725716e+00 -1.782725716e+00 -1.701811126e+00 -1.701811126e+00 2.12 -2.996625764e+00 -2.996625764e+00 -2.314247413e+00 -2.314247413e+00 -1.806219056e+00 -1.806219056e+00 -1.951158685e+00 -1.951158685e+00 2.14 -2.994429963e+00 -2.994429963e+00 -2.491649074e+00 -2.491649074e+00 -1.831495958e+00 -1.831495958e+00 -2.166941017e+00 -2.166941017e+00 2.16 -2.986261919e+00 -2.986261919e+00 -2.653715524e+00 -2.653715524e+00 -1.857854115e+00 -1.857854115e+00 -2.354178105e+00 -2.354178105e+00 2.18 -2.973698732e+00 -2.973698732e+00 -2.801684520e+00 -2.801684520e+00 -1.884601701e+00 -1.884601701e+00 -2.517288231e+00 -2.517288231e+00 2.20 -2.957702460e+00 -2.957702460e+00 -2.936529443e+00 -2.936529443e+00 -1.911040327e+00 -1.911040327e+00 -2.660293220e+00 -2.660293220e+00 2.22 -2.939159982e+00 -2.939159982e+00 -3.059108644e+00 -3.059108644e+00 -1.936546237e+00 -1.936546237e+00 -2.786807645e+00 -2.786807645e+00 2.24 -2.918899947e+00 -2.918899947e+00 -3.170238773e+00 -3.170238773e+00 -1.960618748e+00 -1.960618748e+00 -2.899865242e+00 -2.899865242e+00 2.26 -2.897707370e+00 -2.897707370e+00 -3.270554435e+00 -3.270554435e+00 -1.982763931e+00 -1.982763931e+00 -3.001529261e+00 -3.001529261e+00 2.28 -2.876334239e+00 -2.876334239e+00 -3.360375348e+00 -3.360375348e+00 -2.002520638e+00 -2.002520638e+00 -3.093172189e+00 -3.093172189e+00 2.30 -2.855505963e+00 -2.855505963e+00 -3.440034071e+00 -3.440034071e+00 -2.019803229e+00 -2.019803229e+00 -3.175798086e+00 -3.175798086e+00 2.32 -2.835927895e+00 -2.835927895e+00 -3.509969911e+00 -3.509969911e+00 -2.034737015e+00 -2.034737015e+00 -3.250255628e+00 -3.250255628e+00 2.34 -2.818283248e+00 -2.818283248e+00 -3.570548520e+00 -3.570548520e+00 -2.047440789e+00 -2.047440789e+00 -3.317371229e+00 -3.317371229e+00 2.36 -2.802845619e+00 -2.802845619e+00 -3.622092810e+00 -3.622092810e+00 -2.058021287e+00 -2.058021287e+00 -3.377891949e+00 -3.377891949e+00 2.38 -2.789238230e+00 -2.789238230e+00 -3.664953873e+00 -3.664953873e+00 -2.066571610e+00 -2.066571610e+00 -3.432192801e+00 -3.432192801e+00 2.40 -2.777155258e+00 -2.777155258e+00 -3.699474672e+00 -3.699474672e+00 -2.073169888e+00 -2.073169888e+00 -3.480578273e+00 -3.480578273e+00 2.42 -2.766231327e+00 -2.766231327e+00 -3.725987186e+00 -3.725987186e+00 -2.077898326e+00 -2.077898326e+00 -3.523407094e+00 -3.523407094e+00 2.44 -2.756106759e+00 -2.756106759e+00 -3.744729505e+00 -3.744729505e+00 -2.080834194e+00 -2.080834194e+00 -3.561039468e+00 -3.561039468e+00 2.46 -2.746434563e+00 -2.746434563e+00 -3.755793442e+00 -3.755793442e+00 -2.082021587e+00 -2.082021587e+00 -3.593726204e+00 -3.593726204e+00 2.48 -2.736902182e+00 -2.736902182e+00 -3.759230108e+00 -3.759230108e+00 -2.081499593e+00 -2.081499593e+00 -3.621657745e+00 -3.621657745e+00 2.50 -2.727199438e+00 -2.727199438e+00 -3.755145455e+00 -3.755145455e+00 -2.079301981e+00 -2.079301981e+00 -3.644940754e+00 -3.644940754e+00 2.52 -2.717018503e+00 -2.717018503e+00 -3.744004634e+00 -3.744004634e+00 -2.075456620e+00 -2.075456620e+00 -3.663663268e+00 -3.663663268e+00 2.54 -2.706053994e+00 -2.706053994e+00 -3.726409762e+00 -3.726409762e+00 -2.070000810e+00 -2.070000810e+00 -3.677791519e+00 -3.677791519e+00 2.56 -2.694002974e+00 -2.694002974e+00 -3.703006471e+00 -3.703006471e+00 -2.063014595e+00 -2.063014595e+00 -3.687312242e+00 -3.687312242e+00 2.58 -2.680564859e+00 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