# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Henriksson-K-O-E-Bjorkas-C-Nordlund-K--Fe-C # implementation = 2013--Henriksson-K-O-E--Fe-C--LAMMPS--ipr1 # 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 1.341693982e+03 1.341693982e+03 nan nan 0.62 nan nan nan nan 1.167862636e+03 1.167862636e+03 nan nan 0.64 nan nan nan nan 1.014659171e+03 1.014659171e+03 nan nan 0.66 nan nan nan nan 8.809994820e+02 8.809994820e+02 nan nan 0.68 nan nan nan nan 7.682059388e+02 7.682059388e+02 nan nan 0.70 1.221978649e+03 1.221978649e+03 nan nan 6.750535039e+02 6.750535039e+02 nan nan 0.72 1.082005639e+03 1.082005639e+03 nan nan 5.964071277e+02 5.964071277e+02 nan nan 0.74 9.547901311e+02 9.547901311e+02 nan nan 5.266885031e+02 5.266885031e+02 nan nan 0.76 8.412826294e+02 8.412826294e+02 1.214231172e+03 1.214231172e+03 4.642669496e+02 4.642669496e+02 1.320312465e+03 1.320312465e+03 0.78 7.429480494e+02 7.429480494e+02 1.084192245e+03 1.084192245e+03 4.090038998e+02 4.090038998e+02 1.182371122e+03 1.182371122e+03 0.80 6.592689367e+02 6.592689367e+02 9.706657390e+02 9.706657390e+02 3.609092884e+02 3.609092884e+02 1.060516916e+03 1.060516916e+03 0.82 5.875676167e+02 5.875676167e+02 8.713671251e+02 8.713671251e+02 3.194673602e+02 3.194673602e+02 9.531869732e+02 9.531869732e+02 0.84 5.242064027e+02 5.242064027e+02 7.829718150e+02 7.829718150e+02 2.830528017e+02 2.830528017e+02 8.579675533e+02 8.579675533e+02 0.86 4.674257373e+02 4.674257373e+02 7.034069279e+02 7.034069279e+02 2.506669221e+02 2.506669221e+02 7.730206816e+02 7.730206816e+02 0.88 4.156616233e+02 4.156616233e+02 6.312159002e+02 6.312159002e+02 2.220952794e+02 2.220952794e+02 6.962011238e+02 6.962011238e+02 0.90 3.695968627e+02 3.695968627e+02 5.659443651e+02 5.659443651e+02 1.969663972e+02 1.969663972e+02 6.266167563e+02 6.266167563e+02 0.92 3.293938786e+02 3.293938786e+02 5.081313683e+02 5.081313683e+02 1.754008390e+02 1.754008390e+02 5.640041490e+02 5.640041490e+02 0.94 2.950611939e+02 2.950611939e+02 4.578431287e+02 4.578431287e+02 1.569290822e+02 1.569290822e+02 5.075863612e+02 5.075863612e+02 0.96 2.648414079e+02 2.648414079e+02 4.135485862e+02 4.135485862e+02 1.404722624e+02 1.404722624e+02 4.568465684e+02 4.568465684e+02 0.98 2.380483682e+02 2.380483682e+02 3.738439450e+02 3.738439450e+02 1.253862365e+02 1.253862365e+02 4.114290589e+02 4.114290589e+02 1.00 2.143994185e+02 2.143994185e+02 3.380160003e+02 3.380160003e+02 1.115685618e+02 1.115685618e+02 3.711558708e+02 3.711558709e+02 1.02 1.933912538e+02 1.933912538e+02 3.055355845e+02 3.055355845e+02 9.906123238e+01 9.906123238e+01 3.350788588e+02 3.350788588e+02 1.04 1.746293474e+02 1.746293474e+02 2.759646811e+02 2.759646811e+02 8.785541876e+01 8.785541876e+01 3.025987721e+02 3.025987721e+02 1.06 1.579716862e+02 1.579716862e+02 2.485826210e+02 2.485826210e+02 7.734616848e+01 7.734616848e+01 2.731607173e+02 2.731607173e+02 1.08 1.429569843e+02 1.429569843e+02 2.228824757e+02 2.228824757e+02 6.712813333e+01 6.712813333e+01 2.466814077e+02 2.466814077e+02 1.10 1.287931731e+02 1.287931731e+02 1.993785364e+02 1.993785364e+02 5.757231229e+01 5.757231229e+01 2.226423540e+02 2.226423540e+02 1.12 1.153523573e+02 1.153523573e+02 1.784574388e+02 1.784574388e+02 4.898770583e+01 4.898770583e+01 2.007717554e+02 2.007717554e+02 1.14 1.027070188e+02 1.027070188e+02 1.596177635e+02 1.596177635e+02 4.132453897e+01 4.132453897e+01 1.809048512e+02 1.809048512e+02 1.16 9.096469396e+01 9.096469396e+01 1.427636309e+02 1.427636309e+02 3.474286664e+01 3.474286664e+01 1.631011263e+02 1.631011263e+02 1.18 8.027673461e+01 8.027673461e+01 1.278993293e+02 1.278993293e+02 2.944907186e+01 2.944907186e+01 1.470701337e+02 1.470701337e+02 1.20 7.076847500e+01 7.076847500e+01 1.150093747e+02 1.150093747e+02 2.536052613e+01 2.536052613e+01 1.323539065e+02 1.323539065e+02 1.22 6.213904836e+01 6.213904836e+01 1.038570753e+02 1.038570753e+02 2.209787001e+01 2.209787001e+01 1.190176798e+02 1.190176798e+02 1.24 5.408869968e+01 5.408869968e+01 9.414727636e+01 9.414727636e+01 1.945817779e+01 1.945817779e+01 1.069922706e+02 1.069922706e+02 1.26 4.684672564e+01 4.684672564e+01 8.533744809e+01 8.533744809e+01 1.710419078e+01 1.710419078e+01 9.621101409e+01 9.621101409e+01 1.28 4.001688770e+01 4.001688770e+01 7.704263085e+01 7.704263085e+01 1.487373484e+01 1.487373484e+01 8.650110998e+01 8.650110998e+01 1.30 3.363924057e+01 3.363924057e+01 6.918319353e+01 6.918319353e+01 1.268536901e+01 1.268536901e+01 7.782893419e+01 7.782893419e+01 1.32 2.790103573e+01 2.790103573e+01 6.160666468e+01 6.160666468e+01 1.051979919e+01 1.051979919e+01 7.001085362e+01 7.001085362e+01 1.34 2.298088630e+01 2.298088630e+01 5.423940113e+01 5.423940113e+01 8.384621826e+00 8.384621826e+00 6.301972789e+01 6.301972789e+01 1.36 1.902111697e+01 1.902111697e+01 4.714509644e+01 4.714509644e+01 6.295312980e+00 6.295312980e+00 5.681919989e+01 5.681919989e+01 1.38 1.599343845e+01 1.599343845e+01 4.042288329e+01 4.042288329e+01 4.285704257e+00 4.285704257e+00 5.100867337e+01 5.100867337e+01 1.40 1.354125115e+01 1.354125115e+01 3.423047637e+01 3.423047637e+01 2.420689030e+00 2.420689030e+00 4.544067163e+01 4.544067163e+01 1.42 1.149657901e+01 1.149657901e+01 2.879103241e+01 2.879103241e+01 8.016217877e-01 8.016217877e-01 4.016026459e+01 4.016026459e+01 1.44 9.609368929e+00 9.609368929e+00 2.435353983e+01 2.435353983e+01 -4.514477905e-01 -4.514477905e-01 3.519646366e+01 3.519646366e+01 1.46 7.801686012e+00 7.801686012e+00 2.108104769e+01 2.108104769e+01 -1.259569189e+00 -1.259569189e+00 3.054718885e+01 3.054718885e+01 1.48 6.078787895e+00 6.078787895e+00 1.857034138e+01 1.857034138e+01 -1.794915013e+00 -1.794915013e+00 2.620285093e+01 2.620285093e+01 1.50 4.422113619e+00 4.422113619e+00 1.612275916e+01 1.612275916e+01 -2.261162059e+00 -2.261162059e+00 2.213789556e+01 2.213789556e+01 1.52 2.838937818e+00 2.838937818e+00 1.371701648e+01 1.371701648e+01 -2.667144881e+00 -2.667144881e+00 1.841232013e+01 1.841232013e+01 1.54 1.356993578e+00 1.356993578e+00 1.139274020e+01 1.139274020e+01 -3.019008012e+00 -3.019008012e+00 1.513073549e+01 1.513073549e+01 1.56 1.245356326e-02 1.245356326e-02 9.188183379e+00 9.188183379e+00 -3.322225301e+00 -3.322225301e+00 1.239541361e+01 1.239541361e+01 1.58 -1.152591626e+00 -1.152591626e+00 7.137729947e+00 7.137729947e+00 -3.581688735e+00 -3.581688735e+00 1.026887823e+01 1.026887823e+01 1.60 -2.097308318e+00 -2.097308318e+00 5.270435635e+00 5.270435635e+00 -3.801783078e+00 -3.801783078e+00 8.491363899e+00 8.491363899e+00 1.62 -2.795531050e+00 -2.795531050e+00 3.609194993e+00 3.609194993e+00 -3.986448826e+00 -3.986448826e+00 6.919824219e+00 6.919824219e+00 1.64 -3.339533331e+00 -3.339533331e+00 2.170025767e+00 2.170025767e+00 -4.139235524e+00 -4.139235524e+00 5.535675465e+00 5.535675465e+00 1.66 -3.780400695e+00 -3.780400695e+00 9.611146377e-01 9.611146377e-01 -4.263347144e+00 -4.263347144e+00 4.302286037e+00 4.302286037e+00 1.68 -4.121451279e+00 -4.121451279e+00 -2.061229368e-02 -2.061229368e-02 -4.361680883e+00 -4.361680883e+00 3.203163256e+00 3.203163256e+00 1.70 -4.402198325e+00 -4.402198325e+00 -8.247696083e-01 -8.247696083e-01 -4.436860542e+00 -4.436860542e+00 2.197017490e+00 2.197017490e+00 1.72 -4.641405532e+00 -4.641405532e+00 -1.477636251e+00 -1.477636251e+00 -4.491265364e+00 -4.491265364e+00 1.269756245e+00 1.269756245e+00 1.74 -4.842892360e+00 -4.842892360e+00 -1.996768737e+00 -1.996768737e+00 -4.527055113e+00 -4.527055113e+00 4.170423664e-01 4.170423664e-01 1.76 -5.010154854e+00 -5.010154854e+00 -2.445495388e+00 -2.445495388e+00 -4.546191981e+00 -4.546191981e+00 -3.788725868e-01 -3.788725868e-01 1.78 -5.146395109e+00 -5.146395109e+00 -2.841923772e+00 -2.841923772e+00 -4.550459830e+00 -4.550459830e+00 -1.113666324e+00 -1.113666324e+00 1.80 -5.254547441e+00 -5.254547441e+00 -3.190491345e+00 -3.190491345e+00 -4.541481171e+00 -4.541481171e+00 -1.783868828e+00 -1.783868828e+00 1.82 -5.337301736e+00 -5.337301736e+00 -3.502437979e+00 -3.502437979e+00 -4.521261456e+00 -4.521261456e+00 -2.387531361e+00 -2.387531361e+00 1.84 -5.397124379e+00 -5.397124379e+00 -3.801357285e+00 -3.801357285e+00 -4.491656824e+00 -4.491656824e+00 -2.923430968e+00 -2.923430968e+00 1.86 -5.436277078e+00 -5.436277078e+00 -4.087083340e+00 -4.087083340e+00 -4.452378305e+00 -4.452378305e+00 -3.390345531e+00 -3.390345531e+00 1.88 -5.456833869e+00 -5.456833869e+00 -4.358155412e+00 -4.358155412e+00 -4.404156576e+00 -4.404156576e+00 -3.786699982e+00 -3.786699982e+00 1.90 -5.460696515e+00 -5.460696515e+00 -4.613289654e+00 -4.613289654e+00 -4.348782331e+00 -4.348782331e+00 -4.110812544e+00 -4.110812544e+00 1.92 -5.449608498e+00 -5.449608498e+00 -4.850860499e+00 -4.850860499e+00 -4.288783621e+00 -4.288783621e+00 -4.361780900e+00 -4.361780900e+00 1.94 -5.425167765e+00 -5.425167765e+00 -5.068226689e+00 -5.068226689e+00 -4.226855265e+00 -4.226855265e+00 -4.543243017e+00 -4.543243017e+00 1.96 -5.388838358e+00 -5.388838358e+00 -5.261065811e+00 -5.261065811e+00 -4.165010349e+00 -4.165010349e+00 -4.667349480e+00 -4.667349480e+00 1.98 -5.341961060e+00 -5.341961060e+00 -5.423027330e+00 -5.423027330e+00 -4.103556106e+00 -4.103556106e+00 -4.754141662e+00 -4.754141662e+00 2.00 -5.285763146e+00 -5.285763146e+00 -5.546137939e+00 -5.546137939e+00 -4.040289896e+00 -4.040289896e+00 -4.821029476e+00 -4.821029476e+00 2.02 -5.221367327e+00 -5.221367327e+00 -5.622319602e+00 -5.622319602e+00 -3.970671619e+00 -3.970671619e+00 -4.870501341e+00 -4.870501341e+00 2.04 -5.149799974e+00 -5.149799974e+00 -5.645909906e+00 -5.645909906e+00 -3.889662559e+00 -3.889662559e+00 -4.907998058e+00 -4.907998058e+00 2.06 -5.071998682e+00 -5.071998682e+00 -5.620392465e+00 -5.620392465e+00 -3.796469983e+00 -3.796469983e+00 -4.934708821e+00 -4.934708821e+00 2.08 -4.988819231e+00 -4.988819231e+00 -5.577196037e+00 -5.577196037e+00 -3.700407544e+00 -3.700407544e+00 -4.951031893e+00 -4.951031893e+00 2.10 -4.900046951e+00 -4.900046951e+00 -5.524787111e+00 -5.524787111e+00 -3.604567878e+00 -3.604567878e+00 -4.957364742e+00 -4.957364742e+00 2.12 -4.802854939e+00 -4.802854939e+00 -5.464209154e+00 -5.464209154e+00 -3.509171182e+00 -3.509171182e+00 -4.954072183e+00 -4.954072183e+00 2.14 -4.696796731e+00 -4.696796731e+00 -5.396421319e+00 -5.396421319e+00 -3.414414451e+00 -3.414414451e+00 -4.941445680e+00 -4.941445680e+00 2.16 -4.582276695e+00 -4.582276695e+00 -5.322304610e+00 -5.322304610e+00 -3.320473330e+00 -3.320473330e+00 -4.919669210e+00 -4.919669210e+00 2.18 -4.460383147e+00 -4.460383147e+00 -5.242667598e+00 -5.242667598e+00 -3.227503828e+00 -3.227503828e+00 -4.888872386e+00 -4.888872386e+00 2.20 -4.332827344e+00 -4.332827344e+00 -5.158251727e+00 -5.158251727e+00 -3.135643899e+00 -3.135643899e+00 -4.849454453e+00 -4.849454453e+00 2.22 -4.201816323e+00 -4.201816323e+00 -5.069736245e+00 -5.069736245e+00 -3.045014916e+00 -3.045014916e+00 -4.801347010e+00 -4.801347010e+00 2.24 -4.069841405e+00 -4.069841405e+00 -4.977742772e+00 -4.977742772e+00 -2.955723027e+00 -2.955723027e+00 -4.744415285e+00 -4.744415285e+00 2.26 -3.939374087e+00 -3.939374087e+00 -4.882839558e+00 -4.882839558e+00 -2.867860413e+00 -2.867860413e+00 -4.678639966e+00 -4.678639966e+00 2.28 -3.812491911e+00 -3.812491911e+00 -4.785545428e+00 -4.785545428e+00 -2.781506457e+00 -2.781506457e+00 -4.604220635e+00 -4.604220635e+00 2.30 -3.690518395e+00 -3.690518395e+00 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