# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Hf-B # implementation = 2011--Daw-M-S--Hf-B--LAMMPS--ipr1 # composition = BHf # 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 2022-06-09 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 6.588986558e+02 6.588986558e+02 nan nan 0.80 nan nan nan nan 5.940046290e+02 5.940046290e+02 nan nan 0.82 nan nan nan nan 5.359958136e+02 5.359958136e+02 nan nan 0.84 nan nan nan nan 4.840036767e+02 4.840036767e+02 nan nan 0.86 nan nan nan nan 4.374428415e+02 4.374428415e+02 nan nan 0.88 nan nan nan nan 3.957834744e+02 3.957834744e+02 nan nan 0.90 6.341766160e+02 6.341766160e+02 nan nan 3.584525284e+02 3.584525284e+02 nan nan 0.92 5.778678661e+02 5.778678661e+02 nan nan 3.248885982e+02 3.248885982e+02 nan nan 0.94 5.268112671e+02 5.268112671e+02 nan nan 2.946973684e+02 2.946973684e+02 nan nan 0.96 4.804946353e+02 4.804946353e+02 nan nan 2.673956276e+02 2.673956276e+02 nan nan 0.98 4.384371639e+02 4.384371639e+02 6.322205047e+02 6.322205047e+02 2.426337756e+02 2.426337756e+02 nan nan 1.00 4.002033457e+02 4.002033457e+02 5.798395191e+02 5.798395191e+02 2.201503841e+02 2.201503841e+02 6.274881154e+02 6.274881154e+02 1.02 3.654583596e+02 3.654583596e+02 5.320886321e+02 5.320886321e+02 1.997624721e+02 1.997624721e+02 5.768387358e+02 5.768387358e+02 1.04 3.339062622e+02 3.339062622e+02 4.886736772e+02 4.886736772e+02 1.813899414e+02 1.813899414e+02 5.305929800e+02 5.305929800e+02 1.06 3.052455232e+02 3.052455232e+02 4.490605289e+02 4.490605289e+02 1.647899046e+02 1.647899046e+02 4.883189653e+02 4.883189653e+02 1.08 2.791528436e+02 2.791528436e+02 4.127913819e+02 4.127913819e+02 1.497311180e+02 1.497311180e+02 4.496124328e+02 4.496124328e+02 1.10 2.552409264e+02 2.552409264e+02 3.795255109e+02 3.795255109e+02 1.360537495e+02 1.360537495e+02 4.141024715e+02 4.141024715e+02 1.12 2.333060120e+02 2.333060120e+02 3.489663172e+02 3.489663172e+02 1.235819339e+02 1.235819339e+02 3.815107372e+02 3.815107372e+02 1.14 2.131686562e+02 2.131686562e+02 3.208730726e+02 3.208730726e+02 1.121850398e+02 1.121850398e+02 3.516040816e+02 3.516040816e+02 1.16 1.947244652e+02 1.947244652e+02 2.950656926e+02 2.950656926e+02 1.017861148e+02 1.017861148e+02 3.241432110e+02 3.241432110e+02 1.18 1.779470242e+02 1.779470242e+02 2.714473437e+02 2.714473437e+02 9.238266450e+01 9.238266450e+01 2.988971896e+02 2.988971896e+02 1.20 1.626627890e+02 1.626627890e+02 2.497967619e+02 2.497967619e+02 8.386303679e+01 8.386303679e+01 2.756498955e+02 2.756498955e+02 1.22 1.486693980e+02 1.486693980e+02 2.298955470e+02 2.298955470e+02 7.609407456e+01 7.609407456e+01 2.542204853e+02 2.542204853e+02 1.24 1.358727532e+02 1.358727532e+02 2.116187349e+02 2.116187349e+02 6.900208278e+01 6.900208278e+01 2.344349668e+02 2.344349668e+02 1.26 1.242018938e+02 1.242018938e+02 1.948235930e+02 1.948235930e+02 6.252394157e+01 6.252394157e+01 2.161681722e+02 2.161681722e+02 1.28 1.135246857e+02 1.135246857e+02 1.793456445e+02 1.793456445e+02 5.662044761e+01 5.662044761e+01 1.993088152e+02 1.993088152e+02 1.30 1.037291813e+02 1.037291813e+02 1.650402797e+02 1.650402797e+02 5.124112549e+01 5.124112549e+01 1.837780870e+02 1.837780870e+02 1.32 9.471844498e+01 9.471844498e+01 1.518059191e+02 1.518059191e+02 4.632328002e+01 4.632328002e+01 1.694557452e+02 1.694557452e+02 1.34 8.641447345e+01 8.641447345e+01 1.395630807e+02 1.395630807e+02 4.180717777e+01 4.180717777e+01 1.562509681e+02 1.562509681e+02 1.36 7.878229404e+01 7.878229404e+01 1.282481130e+02 1.282481130e+02 3.764812315e+01 3.764812315e+01 1.440930248e+02 1.440930248e+02 1.38 7.177535475e+01 7.177535475e+01 1.177920945e+02 1.177920945e+02 3.382523455e+01 3.382523455e+01 1.328567734e+02 1.328567734e+02 1.40 6.533830237e+01 6.533830237e+01 1.081667307e+02 1.081667307e+02 3.034723384e+01 3.034723384e+01 1.224449165e+02 1.224449165e+02 1.42 5.942063890e+01 5.942063890e+01 9.931522761e+01 9.931522761e+01 2.720872093e+01 2.720872093e+01 1.127883089e+02 1.127883089e+02 1.44 5.397388786e+01 5.397388786e+01 9.111953199e+01 9.111953199e+01 2.437110255e+01 2.437110255e+01 1.038467725e+02 1.038467725e+02 1.46 4.895633722e+01 4.895633722e+01 8.353076216e+01 8.353076216e+01 2.181526066e+01 2.181526066e+01 9.557739760e+01 9.557739760e+01 1.48 4.434669440e+01 4.434669440e+01 7.651510846e+01 7.651510846e+01 1.952321642e+01 1.952321642e+01 8.792598748e+01 8.792598748e+01 1.50 4.010261149e+01 4.010261149e+01 7.003504677e+01 7.003504677e+01 1.746309706e+01 1.746309706e+01 8.082867135e+01 8.082867135e+01 1.52 3.617574260e+01 3.617574260e+01 6.406166065e+01 6.406166065e+01 1.555710325e+01 1.555710325e+01 7.425195319e+01 7.425195319e+01 1.54 3.253248713e+01 3.253248713e+01 5.856487154e+01 5.856487154e+01 1.371473550e+01 1.371473550e+01 6.816234248e+01 6.816234248e+01 1.56 2.916855243e+01 2.916855243e+01 5.348690715e+01 5.348690715e+01 1.200859217e+01 1.200859217e+01 6.250810468e+01 6.250810468e+01 1.58 2.610128187e+01 2.610128187e+01 4.879128275e+01 4.879128275e+01 1.044831305e+01 1.044831305e+01 5.725301228e+01 5.725301228e+01 1.60 2.331073692e+01 2.331073692e+01 4.444926752e+01 4.444926752e+01 9.021963620e+00 9.021963620e+00 5.237913549e+01 5.237913549e+01 1.62 2.074649346e+01 2.074649346e+01 4.043438243e+01 4.043438243e+01 7.718610567e+00 7.718610567e+00 4.787453966e+01 4.787453966e+01 1.64 1.839652319e+01 1.839652319e+01 3.672666457e+01 3.672666457e+01 6.535744553e+00 6.535744553e+00 4.372652533e+01 4.372652533e+01 1.66 1.625597348e+01 1.625597348e+01 3.331540875e+01 3.331540875e+01 5.483969803e+00 5.483969803e+00 3.989046531e+01 3.989046531e+01 1.68 1.431379249e+01 1.431379249e+01 3.016983556e+01 3.016983556e+01 4.546312793e+00 4.546312793e+00 3.633760323e+01 3.633760323e+01 1.70 1.256120915e+01 1.256120915e+01 2.725562815e+01 2.725562815e+01 3.697623027e+00 3.697623027e+00 3.304780482e+01 3.304780482e+01 1.72 1.098802700e+01 1.098802700e+01 2.454100343e+01 2.454100343e+01 2.904858646e+00 2.904858646e+00 3.000161943e+01 3.000161943e+01 1.74 9.566538532e+00 9.566538532e+00 2.199061031e+01 2.199061031e+01 2.128058970e+00 2.128058970e+00 2.718676962e+01 2.718676962e+01 1.76 8.231268827e+00 8.231268827e+00 1.956931468e+01 1.956931468e+01 1.321574691e+00 1.321574691e+00 2.458753760e+01 2.458753760e+01 1.78 6.932683628e+00 6.932683628e+00 1.725242810e+01 1.725242810e+01 4.421364603e-01 4.421364603e-01 2.218447409e+01 2.218447409e+01 1.80 5.734065330e+00 5.734065330e+00 1.505294139e+01 1.505294139e+01 -5.264270804e-01 -5.264270804e-01 1.995786482e+01 1.995786482e+01 1.82 4.635824676e+00 4.635824676e+00 1.301747678e+01 1.301747678e+01 -1.538114951e+00 -1.538114951e+00 1.788010334e+01 1.788010334e+01 1.84 3.630156827e+00 3.630156827e+00 1.122719304e+01 1.122719304e+01 -2.354789207e+00 -2.354789207e+00 1.593197565e+01 1.593197565e+01 1.86 2.701758692e+00 2.701758692e+00 9.703481814e+00 9.703481814e+00 -2.796783735e+00 -2.796783735e+00 1.409606507e+01 1.409606507e+01 1.88 1.837573249e+00 1.837573249e+00 8.306866599e+00 8.306866599e+00 -3.171341691e+00 -3.171341691e+00 1.236304503e+01 1.236304503e+01 1.90 1.040077562e+00 1.040077562e+00 7.012538549e+00 7.012538549e+00 -3.507775108e+00 -3.507775108e+00 1.072089943e+01 1.072089943e+01 1.92 3.013446558e-01 3.013446558e-01 5.806991022e+00 5.806991022e+00 -3.809088470e+00 -3.809088470e+00 9.156625215e+00 9.156625215e+00 1.94 -3.999927277e-01 -3.999927277e-01 4.678871562e+00 4.678871562e+00 -4.078057256e+00 -4.078057256e+00 7.671837484e+00 7.671837484e+00 1.96 -1.083463277e+00 -1.083463277e+00 3.632243118e+00 3.632243118e+00 -4.317245645e+00 -4.317245645e+00 6.292633250e+00 6.292633250e+00 1.98 -1.757988783e+00 -1.757988783e+00 2.666800006e+00 2.666800006e+00 -4.529022810e+00 -4.529022810e+00 5.067642414e+00 5.067642414e+00 2.00 -2.409625045e+00 -2.409625045e+00 1.777879869e+00 1.777879869e+00 -4.714826368e+00 -4.714826368e+00 4.027870432e+00 4.027870432e+00 2.02 -2.993974814e+00 -2.993974814e+00 9.649927180e-01 9.649927180e-01 -4.870410934e+00 -4.870410934e+00 3.087568844e+00 3.087568844e+00 2.04 -3.452398221e+00 -3.452398221e+00 2.253189906e-01 2.253189906e-01 -4.997808178e+00 -4.997808178e+00 2.224067846e+00 2.224067846e+00 2.06 -3.807431076e+00 -3.807431076e+00 -4.437417121e-01 -4.437417121e-01 -5.101308863e+00 -5.101308863e+00 1.431721235e+00 1.431721235e+00 2.08 -4.126365821e+00 -4.126365821e+00 -1.043785171e+00 -1.043785171e+00 -5.185464281e+00 -5.185464281e+00 7.035481454e-01 7.035481454e-01 2.10 -4.412159806e+00 -4.412159806e+00 -1.575946837e+00 -1.575946837e+00 -5.254697868e+00 -5.254697868e+00 3.305135647e-02 3.305135647e-02 2.12 -4.667340324e+00 -4.667340324e+00 -2.038000985e+00 -2.038000985e+00 -5.312932768e+00 -5.312932768e+00 -5.855408464e-01 -5.855408464e-01 2.14 -4.894251983e+00 -4.894251983e+00 -2.470657146e+00 -2.470657146e+00 -5.363284826e+00 -5.363284826e+00 -1.155332999e+00 -1.155332999e+00 2.16 -5.095069868e+00 -5.095069868e+00 -2.890067561e+00 -2.890067561e+00 -5.407863557e+00 -5.407863557e+00 -1.678155214e+00 -1.678155214e+00 2.18 -5.271811738e+00 -5.271811738e+00 -3.287610401e+00 -3.287610401e+00 -5.445834418e+00 -5.445834418e+00 -2.153640562e+00 -2.153640562e+00 2.20 -5.426349343e+00 -5.426349343e+00 -3.649009488e+00 -3.649009488e+00 -5.473256505e+00 -5.473256505e+00 -2.583315667e+00 -2.583315667e+00 2.22 -5.560418910e+00 -5.560418910e+00 -3.976173655e+00 -3.976173655e+00 -5.490825057e+00 -5.490825057e+00 -2.969793800e+00 -2.969793800e+00 2.24 -5.675630880e+00 -5.675630880e+00 -4.271568763e+00 -4.271568763e+00 -5.499390666e+00 -5.499390666e+00 -3.313318676e+00 -3.313318676e+00 2.26 -5.773478931e+00 -5.773478931e+00 -4.537491282e+00 -4.537491282e+00 -5.499739837e+00 -5.499739837e+00 -3.615245996e+00 -3.615245996e+00 2.28 -5.855348356e+00 -5.855348356e+00 -4.776079941e+00 -4.776079941e+00 -5.492599746e+00 -5.492599746e+00 -3.878202568e+00 -3.878202568e+00 2.30 -5.922523824e+00 -5.922523824e+00 -4.989326561e+00 -4.989326561e+00 -5.478642645e+00 -5.478642645e+00 -4.104954526e+00 -4.104954526e+00 2.32 -5.972785801e+00 -5.972785801e+00 -5.175517550e+00 -5.175517550e+00 -5.458489931e+00 -5.458489931e+00 -4.293726360e+00 -4.293726360e+00 2.34 -6.004523374e+00 -6.004523374e+00 -5.333538628e+00 -5.333538628e+00 -5.432715907e+00 -5.432715907e+00 -4.442279187e+00 -4.442279187e+00 2.36 -6.020185639e+00 -6.020185639e+00 -5.466492349e+00 -5.466492349e+00 -5.401851272e+00 -5.401851272e+00 -4.574630580e+00 -4.574630580e+00 2.38 -6.022522193e+00 -6.022522193e+00 -5.577766623e+00 -5.577766623e+00 -5.366386334e+00 -5.366386334e+00 -4.705326828e+00 -4.705326828e+00 2.40 -6.014399619e+00 -6.014399619e+00 -5.670841982e+00 -5.670841982e+00 -5.326773997e+00 -5.326773997e+00 -4.837070508e+00 -4.837070508e+00 2.42 -5.998606664e+00 -5.998606664e+00 -5.749086895e+00 -5.749086895e+00 -5.283432517e+00 -5.283432517e+00 -4.968661510e+00 -4.968661510e+00 2.44 -5.977666497e+00 -5.977666497e+00 -5.815561009e+00 -5.815561009e+00 -5.236748056e+00 -5.236748056e+00 -5.087807750e+00 -5.087807750e+00 2.46 -5.953674848e+00 -5.953674848e+00 -5.872846447e+00 -5.872846447e+00 -5.187077046e+00 -5.187077046e+00 -5.194996670e+00 -5.194996670e+00 2.48 -5.928181162e+00 -5.928181162e+00 -5.922925308e+00 -5.922925308e+00 -5.134748377e+00 -5.134748377e+00 -5.292262960e+00 -5.292262960e+00 2.50 -5.902125559e+00 -5.902125559e+00 -5.967116710e+00 -5.967116710e+00 -5.080065422e+00 -5.080065422e+00 -5.381005218e+00 -5.381005218e+00 2.52 -5.873261738e+00 -5.873261738e+00 -6.003396415e+00 -6.003396415e+00 -5.023307914e+00 -5.023307914e+00 -5.459466435e+00 -5.459466435e+00 2.54 -5.839361993e+00 -5.839361993e+00 -6.029748183e+00 -6.029748183e+00 -4.964733684e+00 -4.964733684e+00 -5.525897128e+00 -5.525897128e+00 2.56 -5.800902446e+00 -5.800902446e+00 -6.046957967e+00 -6.046957967e+00 -4.904580271e+00 -4.904580271e+00 -5.581181190e+00 -5.581181190e+00 2.58 -5.758323909e+00 -5.758323909e+00 -6.055757484e+00 -6.055757484e+00 -4.843066412e+00 -4.843066412e+00 -5.626143959e+00 -5.626143959e+00 2.60 -5.712034392e+00 -5.712034392e+00 -6.056827864e+00 -6.056827864e+00 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