# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = FeNb3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 4.697923832e+02 nan nan 0.88 4.429112111e+02 nan nan 0.90 4.174485239e+02 nan nan 0.92 3.933327617e+02 4.829125916e+02 nan 0.94 3.704958711e+02 4.572157443e+02 nan 0.96 3.488731360e+02 4.327885548e+02 4.366226650e+02 0.98 3.284030183e+02 4.095706084e+02 4.143023278e+02 1.00 3.090270045e+02 3.875043038e+02 3.930341563e+02 1.02 2.906894608e+02 3.665347239e+02 3.727706587e+02 1.04 2.733374945e+02 3.466095120e+02 3.534664297e+02 1.06 2.569208216e+02 3.276787547e+02 3.350780601e+02 1.08 2.413916414e+02 3.096948691e+02 3.175640511e+02 1.10 2.267045164e+02 2.926124957e+02 3.008847315e+02 1.12 2.128162585e+02 2.763883960e+02 2.850021790e+02 1.14 1.996858199e+02 2.609813548e+02 2.698801448e+02 1.16 1.872741898e+02 2.463520869e+02 2.554839808e+02 1.18 1.755442957e+02 2.324631483e+02 2.417805706e+02 1.20 1.644609095e+02 2.192788510e+02 2.287382635e+02 1.22 1.539905576e+02 2.067651821e+02 2.163268102e+02 1.24 1.441014363e+02 1.948897266e+02 2.045173029e+02 1.26 1.347633301e+02 1.836215930e+02 1.932821164e+02 1.28 1.259475348e+02 1.729313437e+02 1.825948529e+02 1.30 1.176267837e+02 1.627909271e+02 1.724302883e+02 1.32 1.097751773e+02 1.531736136e+02 1.627643214e+02 1.34 1.023681168e+02 1.440539346e+02 1.535739250e+02 1.36 9.538224082e+01 1.354076238e+02 1.448370989e+02 1.38 8.879536419e+01 1.272115618e+02 1.365328254e+02 1.40 8.258642089e+01 1.194437224e+02 1.286410264e+02 1.42 7.673540903e+01 1.120831225e+02 1.211425223e+02 1.44 7.122333861e+01 1.051097731e+02 1.140189926e+02 1.46 6.603218183e+01 9.850463331e+01 1.072529386e+02 1.48 6.114482578e+01 9.224956639e+01 1.008276476e+02 1.50 5.654502739e+01 8.632729754e+01 9.472715773e+01 1.52 5.221737056e+01 8.072137380e+01 8.893622591e+01 1.54 4.814722532e+01 7.541612578e+01 8.344029574e+01 1.56 4.432070907e+01 7.039663112e+01 7.822546760e+01 1.58 4.072464951e+01 6.564867966e+01 7.327846972e+01 1.60 3.734654957e+01 6.115874020e+01 6.858663057e+01 1.62 3.417455385e+01 5.691392875e+01 6.413785244e+01 1.64 3.119741681e+01 5.290197832e+01 5.992058616e+01 1.66 2.840447246e+01 4.911121005e+01 5.592380691e+01 1.68 2.578560551e+01 4.553050565e+01 5.213699107e+01 1.70 2.333122391e+01 4.214928121e+01 4.855009408e+01 1.72 2.103223278e+01 3.895746205e+01 4.515352928e+01 1.74 1.888000957e+01 3.594545894e+01 4.193814760e+01 1.76 1.686638042e+01 3.310414522e+01 3.889521820e+01 1.78 1.498359766e+01 3.042483513e+01 3.601640992e+01 1.80 1.322431850e+01 2.789926304e+01 3.329377356e+01 1.82 1.158158463e+01 2.551956370e+01 3.071972486e+01 1.84 1.004880294e+01 2.327825335e+01 2.828702831e+01 1.86 8.619727065e+00 2.116821181e+01 2.598878162e+01 1.88 7.288439946e+00 1.918266523e+01 2.381840085e+01 1.90 6.049337171e+00 1.731516984e+01 2.176960624e+01 1.92 4.897111164e+00 1.555959626e+01 1.983640859e+01 1.94 3.826736150e+00 1.391011469e+01 1.801309628e+01 1.96 2.833453851e+00 1.236118072e+01 1.629422290e+01 1.98 1.912759896e+00 1.090752177e+01 1.467459527e+01 2.00 1.060390897e+00 9.544124240e+00 1.314926219e+01 2.02 2.723121612e-01 8.266221201e+00 1.171350350e+01 2.04 -4.552939816e-01 7.069280664e+00 1.036281970e+01 2.06 -1.126039285e+00 5.948994419e+00 9.092922086e+00 2.08 -1.743340130e+00 4.901267371e+00 7.899723169e+00 2.10 -2.310427554e+00 3.922207387e+00 6.779327654e+00 2.12 -2.830356780e+00 3.008115613e+00 5.728023739e+00 2.14 -3.306016266e+00 2.155477241e+00 4.742274826e+00 2.16 -3.740136312e+00 1.360952711e+00 3.818711588e+00 2.18 -4.135297232e+00 6.213693256e-01 2.954124384e+00 2.20 -4.493937123e+00 -6.628675147e-02 2.145456018e+00 2.22 -4.818359236e+00 -7.048781102e-01 1.389794807e+00 2.24 -5.110738990e+00 -1.297123360e+00 6.843679618e-01 2.26 -5.373130628e+00 -1.845604051e+00 2.653526175e-02 2.28 -5.607473536e+00 -2.352771274e+00 -5.862169975e-01 2.30 -5.815598251e+00 -2.820951946e+00 -1.156281781e+00 2.32 -5.999232162e+00 -3.252354802e+00 -1.685936838e+00 2.34 -6.160004924e+00 -3.649076106e+00 -2.177349981e+00 2.36 -6.299453601e+00 -4.013105092e+00 -2.632584129e+00 2.38 -6.419027547e+00 -4.346329146e+00 -3.053602125e+00 2.40 -6.520093040e+00 -4.650538750e+00 -3.442271343e+00 2.42 -6.603937541e+00 -4.927432183e+00 -3.800368086e+00 2.44 -6.671770697e+00 -5.178620012e+00 -4.129581787e+00 2.46 -6.724734452e+00 -5.405629356e+00 -4.431519028e+00 2.48 -6.763916953e+00 -5.609907962e+00 -4.707707373e+00 2.50 -6.790322633e+00 -5.792828078e+00 -4.959599034e+00 2.52 -6.804904285e+00 -5.955690148e+00 -5.188574368e+00 2.54 -6.808558683e+00 -6.099726326e+00 -5.395945221e+00 2.56 -6.802128025e+00 -6.226103832e+00 -5.582958123e+00 2.58 -6.786403437e+00 -6.335928134e+00 -5.750797334e+00 2.60 -6.762129329e+00 -6.430245996e+00 -5.900587758e+00 2.62 -6.730004337e+00 -6.510048365e+00 -6.033397722e+00 2.64 -6.690684232e+00 -6.576273129e+00 -6.150241633e+00 2.66 -6.644784259e+00 -6.629807740e+00 -6.252082514e+00 2.68 -6.592881359e+00 -6.671491715e+00 -6.339834421e+00 2.70 -6.535516264e+00 -6.702119009e+00 -6.414364759e+00 2.72 -6.473195494e+00 -6.722440286e+00 -6.476496487e+00 2.74 -6.406393242e+00 -6.733165068e+00 -6.527010220e+00 2.76 -6.335553164e+00 -6.734963779e+00 -6.566646249e+00 2.78 -6.261090076e+00 -6.728456323e+00 -6.596106449e+00 2.80 -6.183391558e+00 -6.714153836e+00 -6.616056120e+00 2.82 -6.102819474e+00 -6.692698627e+00 -6.627125732e+00 2.84 -6.019711420e+00 -6.664787463e+00 -6.629912591e+00 2.86 -5.934382080e+00 -6.630781442e+00 -6.624982434e+00 2.88 -5.847124525e+00 -6.591154319e+00 -6.612870947e+00 2.90 -5.758211431e+00 -6.546352610e+00 -6.594085218e+00 2.92 -5.667896244e+00 -6.496796965e+00 -6.569105113e+00 2.94 -5.576414271e+00 -6.442883488e+00 -6.538384602e+00 2.96 -5.483983719e+00 -6.384984979e+00 -6.502353014e+00 2.98 -5.390806677e+00 -6.323452129e+00 -6.461416240e+00 3.00 -5.297070046e+00 -6.258614640e+00 -6.415957875e+00 3.02 -5.202946416e+00 -6.190782310e+00 -6.366340314e+00 3.04 -5.108594898e+00 -6.120246044e+00 -6.312905791e+00 3.06 -5.014161911e+00 -6.047278836e+00 -6.255977372e+00 3.08 -4.919781923e+00 -5.972136685e+00 -6.195859903e+00 3.10 -4.825578155e+00 -5.895059475e+00 -6.132840915e+00 3.12 -4.731663245e+00 -5.816271815e+00 -6.067191481e+00 3.14 -4.638139877e+00 -5.735983827e+00 -5.999167040e+00 3.16 -4.545101373e+00 -5.654391904e+00 -5.929008175e+00 3.18 -4.452632256e+00 -5.571679428e+00 -5.856941365e+00 3.20 -4.360808777e+00 -5.488017454e+00 -5.782997068e+00 3.22 -4.269699419e+00 -5.403565354e+00 -5.704520304e+00 3.24 -4.179365367e+00 -5.318471440e+00 -5.616779836e+00 3.26 -4.089860962e+00 -5.232873550e+00 -5.533326195e+00 3.28 -4.001234115e+00 -5.146899606e+00 -5.455130413e+00 3.30 -3.913526715e+00 -5.060668144e+00 -5.376127030e+00 3.32 -3.826775004e+00 -4.974288827e+00 -5.296460968e+00 3.34 -3.741009934e+00 -4.887862921e+00 -5.216267951e+00 3.36 -3.656257510e+00 -4.801483760e+00 -5.135674985e+00 3.38 -3.572539107e+00 -4.715237184e+00 -5.054800813e+00 3.40 -3.489871781e+00 -4.629201959e+00 -4.973756343e+00 3.42 -3.408268553e+00 -4.543450184e+00 -4.892645062e+00 3.44 -3.327738692e+00 -4.458047672e+00 -4.811563427e+00 3.46 -3.248287973e+00 -4.373054326e+00 -4.730601240e+00 3.48 -3.169918936e+00 -4.288524499e+00 -4.649841999e+00 3.50 -3.092631126e+00 -4.204507341e+00 -4.569363236e+00 3.52 -3.016421333e+00 -4.121047140e+00 -4.489236844e+00 3.54 -2.941283815e+00 -4.038183656e+00 -4.409529376e+00 3.56 -2.867210531e+00 -3.955952450e+00 -4.330302338e+00 3.58 -2.794191356e+00 -3.874385215e+00 -4.251612466e+00 3.60 -2.722214309e+00 -3.793510098e+00 -4.173511991e+00 3.62 -2.651265776e+00 -3.713352041e+00 -4.096048885e+00 3.64 -2.581330735e+00 -3.633933116e+00 -4.019267103e+00 3.66 -2.512392999e+00 -3.555272883e+00 -3.943206805e+00 3.68 -2.444407292e+00 -3.477388750e+00 -3.867904575e+00 3.70 -2.366693257e+00 -3.400296360e+00 -3.793393622e+00 3.72 -2.204210163e+00 -3.324009997e+00 -3.719703976e+00 3.74 -1.719662241e+00 -3.248543012e+00 -3.646862672e+00 3.76 -1.081124725e+00 -3.173908277e+00 -3.574893923e+00 3.78 -1.022210127e+00 -3.100118661e+00 -3.503819290e+00 3.80 -9.652014793e-01 -3.027187522e+00 -3.433657837e+00 3.82 -9.102844610e-01 -2.955129220e+00 -3.364426282e+00 3.84 -8.576209350e-01 -2.883959617e+00 -3.296139138e+00 3.86 -8.073408218e-01 -2.813696566e+00 -3.228808850e+00 3.88 -7.595354628e-01 -2.744360346e+00 -3.162445921e+00 3.90 -7.142531935e-01 -2.675972946e+00 -3.097059035e+00 3.92 -6.714976593e-01 -2.604508926e+00 -3.032655172e+00 3.94 -6.312291395e-01 -2.495099034e+00 -2.969239715e+00 3.96 -5.933688281e-01 -2.288400389e+00 -2.906816556e+00 3.98 -5.578057009e-01 -2.036670093e+00 -2.845388194e+00 4.00 -5.244053324e-01 -1.977155913e+00 -2.784955824e+00 4.02 -4.930198352e-01 -1.928689287e+00 -2.725519431e+00 4.04 -4.635011483e-01 -1.880900049e+00 -2.667077868e+00 4.06 -4.367166501e-01 -1.833773735e+00 -2.609628937e+00 4.08 -5.815733263e-01 -1.787295534e+00 -2.553169463e+00 4.10 -8.614653913e-01 -1.741450367e+00 -2.497695365e+00 4.12 -7.448350096e-01 -1.696222981e+00 -2.443201722e+00 4.14 -7.269626056e-01 -1.651598046e+00 -2.389682834e+00 4.16 -7.094548761e-01 -1.607560259e+00 -2.337132286e+00 4.18 -6.923073253e-01 -1.564094467e+00 -2.285542997e+00 4.20 -6.755153535e-01 -1.521185791e+00 -2.234907280e+00 4.22 -6.590742691e-01 -1.478819776e+00 -2.185216887e+00 4.24 -6.429792999e-01 -1.436982552e+00 -2.136463058e+00 4.26 -6.272256038e-01 -1.395661015e+00 -2.088636564e+00 4.28 -6.118082784e-01 -1.354843026e+00 -2.041727749e+00 4.30 -5.967223705e-01 -1.314517642e+00 -1.995726568e+00 4.32 -5.819628849e-01 -1.274675365e+00 -1.950622628e+00 4.34 -5.675247927e-01 -1.235308415e+00 -1.906405216e+00 4.36 -5.534030388e-01 -1.196411036e+00 -1.863063338e+00 4.38 -5.395925494e-01 -1.157979822e+00 -1.820585746e+00 4.40 -5.260882388e-01 -1.120014067e+00 -1.778960971e+00 4.42 -5.128850156e-01 -1.082516128e+00 -1.738177346e+00 4.44 -4.999777890e-01 -1.045491803e+00 -1.698223041e+00 4.46 -4.873614739e-01 -1.008950700e+00 -1.659086079e+00 4.48 -4.750309967e-01 -9.729065867e-01 -1.620754371e+00 4.50 -4.629812995e-01 -9.373777030e-01 -1.583215736e+00 4.52 -4.500219794e-01 -8.999315943e-01 -1.542621699e+00 4.54 -4.213106836e-01 -8.304097734e-01 -1.450941457e+00 4.56 -3.403958172e-01 -6.576249158e-01 -1.188294087e+00 4.58 -1.721459067e-01 -3.218621836e-01 -6.236309551e-01 4.60 -7.900609290e-23 -2.495524756e-22 -2.509784924e-22 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 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