# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Liyanage-L-S-I-Kim-S-G-Houze-J-et-al--Fe-C # implementation = 2014--Liyanage-L-S-I--Fe-C--LAMMPS--ipr2 # composition = CFe # 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 4.141207967e+02 4.141207967e+02 nan nan 0.74 nan nan nan nan 3.842708483e+02 3.842708483e+02 nan nan 0.76 nan nan nan nan 3.570996428e+02 3.570996428e+02 nan nan 0.78 nan nan nan nan 3.315870319e+02 3.315870319e+02 nan nan 0.80 nan nan nan nan 3.071880423e+02 3.071880423e+02 nan nan 0.82 nan nan nan nan 2.836566974e+02 2.836566974e+02 nan nan 0.84 4.863074446e+02 4.863074446e+02 nan nan 2.609256358e+02 2.609256358e+02 nan nan 0.86 4.514161438e+02 4.514161438e+02 nan nan 2.390254992e+02 2.390254992e+02 nan nan 0.88 4.170088316e+02 4.170088316e+02 nan nan 2.180326790e+02 2.180326790e+02 nan nan 0.90 3.833359272e+02 3.833359272e+02 nan nan 1.980362245e+02 1.980362245e+02 nan nan 0.92 3.506793723e+02 3.506793723e+02 5.688747276e+02 5.688747276e+02 1.791178553e+02 1.791178553e+02 nan nan 0.94 3.193067211e+02 3.193067211e+02 5.282839291e+02 5.282839291e+02 1.613414476e+02 1.613414476e+02 5.333717165e+02 5.333717165e+02 0.96 2.894455237e+02 2.894455237e+02 4.901920245e+02 4.901920245e+02 1.447485206e+02 1.447485206e+02 4.879954846e+02 4.879954846e+02 0.98 2.612713792e+02 2.612713792e+02 4.541262522e+02 4.541262522e+02 1.293575102e+02 1.293575102e+02 4.470725139e+02 4.470725139e+02 1.00 2.349048995e+02 2.349048995e+02 4.198274152e+02 4.198274152e+02 1.151651922e+02 1.151651922e+02 4.109371855e+02 4.109371855e+02 1.02 2.104142069e+02 2.104142069e+02 3.871713835e+02 3.871713835e+02 1.021490346e+02 1.021490346e+02 3.785438012e+02 3.785438012e+02 1.04 1.878204980e+02 1.878204980e+02 3.561145378e+02 3.561145378e+02 9.027108624e+01 9.027108624e+01 3.491362771e+02 3.491362771e+02 1.06 1.671051897e+02 1.671051897e+02 3.266558989e+02 3.266558989e+02 7.948157059e+01 7.948157059e+01 3.221686139e+02 3.221686139e+02 1.08 1.482175514e+02 1.482175514e+02 2.988111300e+02 2.988111300e+02 6.972205540e+01 6.972205540e+01 2.972482244e+02 2.972482244e+02 1.10 1.310821207e+02 1.310821207e+02 2.725965761e+02 2.725965761e+02 6.092830232e+01 6.092830232e+01 2.740932879e+02 2.740932879e+02 1.12 1.156054975e+02 1.156054975e+02 2.480200791e+02 2.480200791e+02 5.303272620e+01 5.303272620e+01 2.525008988e+02 2.525008988e+02 1.14 1.016823049e+02 1.016823049e+02 2.250762185e+02 2.250762185e+02 4.596645264e+01 4.596645264e+01 2.323234957e+02 2.323234957e+02 1.16 8.920022583e+01 8.920022583e+01 2.037448496e+02 2.037448496e+02 3.966128859e+01 3.966128859e+01 2.134518909e+02 2.134518909e+02 1.18 7.804414726e+01 7.804414726e+01 1.839913762e+02 1.839913762e+02 3.405107296e+01 3.405107296e+01 1.958026707e+02 1.958026707e+02 1.20 6.809946364e+01 6.809946364e+01 1.657676123e+02 1.657676123e+02 2.907205943e+01 2.907205943e+01 1.793083944e+02 1.793083944e+02 1.22 5.925458373e+01 5.925458373e+01 1.490138846e+02 1.490138846e+02 2.466362311e+01 2.466362311e+01 1.639114655e+02 1.639114655e+02 1.24 5.140276899e+01 5.140276899e+01 1.336616071e+02 1.336616071e+02 2.076875446e+01 2.076875446e+01 1.495601732e+02 1.495601732e+02 1.26 4.444340864e+01 4.444340864e+01 1.196355066e+02 1.196355066e+02 1.733427986e+01 1.733427986e+01 1.362060832e+02 1.362060832e+02 1.28 3.828282963e+01 3.828282963e+01 1.068558220e+02 1.068558220e+02 1.431100620e+01 1.431100620e+01 1.238024212e+02 1.238024212e+02 1.30 3.283473193e+01 3.283473193e+01 9.524038258e+01 9.524038258e+01 1.165378675e+01 1.165378675e+01 1.123031757e+02 1.123031757e+02 1.32 2.802032959e+01 2.802032959e+01 8.470639063e+01 8.470639063e+01 9.321468061e+00 9.321468061e+00 1.016626244e+02 1.016626244e+02 1.34 2.376826821e+01 2.376826821e+01 7.517157554e+01 7.517157554e+01 7.276410831e+00 7.276410831e+00 9.183486829e+01 9.183486829e+01 1.36 2.001437370e+01 2.001437370e+01 6.655560269e+01 6.655560269e+01 5.484523807e+00 5.484523807e+00 8.277413771e+01 8.277413771e+01 1.38 1.670128725e+01 1.670128725e+01 5.878141729e+01 5.878141729e+01 3.915470029e+00 3.915470029e+00 7.443544737e+01 7.443544737e+01 1.40 1.377802572e+01 1.377802572e+01 5.177589921e+01 5.177589921e+01 2.542396744e+00 2.542396744e+00 6.677471965e+01 6.677471965e+01 1.42 1.119948556e+01 1.119948556e+01 4.547012947e+01 4.547012947e+01 1.341641909e+00 1.341641909e+00 5.974894417e+01 5.974894417e+01 1.44 8.925848820e+00 8.925848820e+00 3.979975164e+01 3.979975164e+01 2.924422376e-01 2.924422376e-01 5.331638799e+01 5.331638799e+01 1.46 6.922014018e+00 6.922014018e+00 3.470527282e+01 3.470527282e+01 -6.233509607e-01 -6.233509607e-01 4.743680484e+01 4.743680484e+01 1.48 5.157122163e+00 5.157122163e+00 3.013205045e+01 3.013205045e+01 -1.421543598e+00 -1.421543598e+00 4.207160510e+01 4.207160510e+01 1.50 3.604115022e+00 3.604115022e+00 2.603018003e+01 2.603018003e+01 -2.115855166e+00 -2.115855166e+00 3.718397342e+01 3.718397342e+01 1.52 2.239322703e+00 2.239322703e+00 2.235432120e+01 2.235432120e+01 -2.718149310e+00 -2.718149310e+00 3.273899479e+01 3.273899479e+01 1.54 1.042039534e+00 1.042039534e+00 1.906368499e+01 1.906368499e+01 -3.238394844e+00 -3.238394844e+00 2.870393499e+01 2.870393499e+01 1.56 -6.070462046e-03 -6.070462046e-03 1.612141029e+01 1.612141029e+01 -3.685062822e+00 -3.685062822e+00 2.504790466e+01 2.504790466e+01 1.58 -9.213888978e-01 -9.213888978e-01 1.349373919e+01 1.349373919e+01 -4.065799820e+00 -4.065799820e+00 2.174124007e+01 2.174124007e+01 1.60 -1.718555503e+00 -1.718555503e+00 1.114982979e+01 1.114982979e+01 -4.387534129e+00 -4.387534129e+00 1.875565411e+01 1.875565411e+01 1.62 -2.410650801e+00 -2.410650801e+00 9.061624339e+00 9.061624339e+00 -4.656540066e+00 -4.656540066e+00 1.606438849e+01 1.606438849e+01 1.64 -3.009359627e+00 -3.009359627e+00 7.203843347e+00 7.203843347e+00 -4.878496647e+00 -4.878496647e+00 1.364229600e+01 1.364229600e+01 1.66 -3.525117554e+00 -3.525117554e+00 5.553622015e+00 5.553622015e+00 -5.058541130e+00 -5.058541130e+00 1.146585725e+01 1.146585725e+01 1.68 -3.967242015e+00 -3.967242015e+00 4.090236333e+00 4.090236333e+00 -5.201317871e+00 -5.201317871e+00 9.513169904e+00 9.513169904e+00 1.70 -4.344049740e+00 -4.344049740e+00 2.794941603e+00 2.794941603e+00 -5.311022897e+00 -5.311022897e+00 7.763921416e+00 7.763921416e+00 1.72 -4.662961960e+00 -4.662961960e+00 1.650814470e+00 1.650814470e+00 -5.391444583e+00 -5.391444583e+00 6.199356466e+00 6.199356466e+00 1.74 -4.930598673e+00 -4.930598673e+00 6.425882491e-01 6.425882491e-01 -5.446000773e+00 -5.446000773e+00 4.802201674e+00 4.802201674e+00 1.76 -5.152862965e+00 -5.152862965e+00 -2.435778597e-01 -2.435778597e-01 -5.477790602e+00 -5.477790602e+00 3.556555209e+00 3.556555209e+00 1.78 -5.335016893e+00 -5.335016893e+00 -1.020547527e+00 -1.020547527e+00 -5.489772869e+00 -5.489772869e+00 2.447518865e+00 2.447518865e+00 1.80 -5.481749034e+00 -5.481749034e+00 -1.700080941e+00 -1.700080941e+00 -5.484671571e+00 -5.484671571e+00 1.461380161e+00 1.461380161e+00 1.82 -5.597235336e+00 -5.597235336e+00 -2.292728496e+00 -2.292728496e+00 -5.464894519e+00 -5.464894519e+00 5.858360281e-01 5.858360281e-01 1.84 -5.685193499e+00 -5.685193499e+00 -2.807949174e+00 -2.807949174e+00 -5.432566776e+00 -5.432566776e+00 -1.901793249e-01 -1.901793249e-01 1.86 -5.748931728e+00 -5.748931728e+00 -3.254223547e+00 -3.254223547e+00 -5.389561799e+00 -5.389561799e+00 -8.766343846e-01 -8.766343846e-01 1.88 -5.791392395e+00 -5.791392395e+00 -3.639273654e+00 -3.639273654e+00 -5.337529287e+00 -5.337529287e+00 -1.482522248e+00 -1.482522248e+00 1.90 -5.815191161e+00 -5.815191161e+00 -3.970143391e+00 -3.970143391e+00 -5.277920063e+00 -5.277920063e+00 -2.015948124e+00 -2.015948124e+00 1.92 -5.822652000e+00 -5.822652000e+00 -4.253106531e+00 -4.253106531e+00 -5.212008592e+00 -5.212008592e+00 -2.484207070e+00 -2.484207070e+00 1.94 -5.815838573e+00 -5.815838573e+00 -4.493738354e+00 -4.493738354e+00 -5.140918024e+00 -5.140918024e+00 -2.893868595e+00 -2.893868595e+00 1.96 -5.796582312e+00 -5.796582312e+00 -4.696990293e+00 -4.696990293e+00 -5.065617339e+00 -5.065617339e+00 -3.250866507e+00 -3.250866507e+00 1.98 -5.766507558e+00 -5.766507558e+00 -4.867256878e+00 -4.867256878e+00 -4.986961598e+00 -4.986961598e+00 -3.560563551e+00 -3.560563551e+00 2.00 -5.727054062e+00 -5.727054062e+00 -5.008435750e+00 -5.008435750e+00 -4.905700229e+00 -4.905700229e+00 -3.827805508e+00 -3.827805508e+00 2.02 -5.679497113e+00 -5.679497113e+00 -5.123981450e+00 -5.123981450e+00 -4.822482691e+00 -4.822482691e+00 -4.056970191e+00 -4.056970191e+00 2.04 -5.624965540e+00 -5.624965540e+00 -5.216953639e+00 -5.216953639e+00 -4.737873136e+00 -4.737873136e+00 -4.252011835e+00 -4.252011835e+00 2.06 -5.564457811e+00 -5.564457811e+00 -5.290060262e+00 -5.290060262e+00 -4.652360404e+00 -4.652360404e+00 -4.416501305e+00 -4.416501305e+00 2.08 -5.498856424e+00 -5.498856424e+00 -5.345696220e+00 -5.345696220e+00 -4.566366914e+00 -4.566366914e+00 -4.553686351e+00 -4.553686351e+00 2.10 -5.428940766e+00 -5.428940766e+00 -5.385977976e+00 -5.385977976e+00 -4.480256578e+00 -4.480256578e+00 -4.666594914e+00 -4.666594914e+00 2.12 -5.355398592e+00 -5.355398592e+00 -5.412774514e+00 -5.412774514e+00 -4.394341832e+00 -4.394341832e+00 -4.757969749e+00 -4.757969749e+00 2.14 -5.278836287e+00 -5.278836287e+00 -5.427734991e+00 -5.427734991e+00 -4.308889886e+00 -4.308889886e+00 -4.830267577e+00 -4.830267577e+00 2.16 -5.199788011e+00 -5.199788011e+00 -5.432256562e+00 -5.432256562e+00 -4.224128262e+00 -4.224128262e+00 -4.885687952e+00 -4.885687952e+00 2.18 -5.118723863e+00 -5.118723863e+00 -5.427409778e+00 -5.427409778e+00 -4.140249715e+00 -4.140249715e+00 -4.926199284e+00 -4.926199284e+00 2.20 -5.036057160e+00 -5.036057160e+00 -5.414128879e+00 -5.414128879e+00 -4.057416576e+00 -4.057416576e+00 -4.953562300e+00 -4.953562300e+00 2.22 -4.952150923e+00 -4.952150923e+00 -5.393259472e+00 -5.393259472e+00 -3.975764611e+00 -3.975764611e+00 -4.969351189e+00 -4.969351189e+00 2.24 -4.867323648e+00 -4.867323648e+00 -5.365567477e+00 -5.365567477e+00 -3.895406419e+00 -3.895406419e+00 -4.974972649e+00 -4.974972649e+00 2.26 -4.781854453e+00 -4.781854453e+00 -5.331747134e+00 -5.331747134e+00 -3.816434431e+00 -3.816434431e+00 -4.971683048e+00 -4.971683048e+00 2.28 -4.695987647e+00 -4.695987647e+00 -5.292428188e+00 -5.292428188e+00 -3.738923561e+00 -3.738923561e+00 -4.960603871e+00 -4.960603871e+00 2.30 -4.609936796e+00 -4.609936796e+00 -5.248182334e+00 -5.248182334e+00 -3.662933530e+00 -3.662933530e+00 -4.942735620e+00 -4.942735620e+00 2.32 -4.523888334e+00 -4.523888334e+00 -5.199528997e+00 -5.199528997e+00 -3.588510911e+00 -3.588510911e+00 -4.918970330e+00 -4.918970330e+00 2.34 -4.438004768e+00 -4.438004768e+00 -5.146940511e+00 -5.146940511e+00 -3.515690925e+00 -3.515690925e+00 -4.890102813e+00 -4.890102813e+00 2.36 -4.352427523e+00 -4.352427523e+00 -5.090846767e+00 -5.090846767e+00 -3.444499004e+00 -3.444499004e+00 -4.856840778e+00 -4.856840778e+00 2.38 -4.267279461e+00 -4.267279461e+00 -5.031639375e+00 -5.031639375e+00 -3.374952169e+00 -3.374952169e+00 -4.819813924e+00 -4.819813924e+00 2.40 -4.182667112e+00 -4.182667112e+00 -4.969675402e+00 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