# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # composition = HZr # 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 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 3.282710504e+01 3.282710504e+01 nan nan 0.80 nan nan nan nan 3.044060344e+01 3.044060344e+01 nan nan 0.82 nan nan nan nan 2.818615930e+01 2.818615930e+01 nan nan 0.84 nan nan nan nan 2.605725269e+01 2.605725269e+01 nan nan 0.86 nan nan nan nan 2.404766596e+01 2.404766596e+01 nan nan 0.88 nan nan nan nan 2.215147020e+01 2.215147020e+01 nan nan 0.90 8.427236549e+01 8.427236549e+01 nan nan 2.036301242e+01 2.036301242e+01 nan nan 0.92 7.866819605e+01 7.866819605e+01 nan nan 1.867690322e+01 1.867690322e+01 nan nan 0.94 7.337070944e+01 7.337070944e+01 nan nan 1.708800497e+01 1.708800497e+01 nan nan 0.96 6.836587225e+01 6.836587225e+01 nan nan 1.559142058e+01 1.559142058e+01 nan nan 0.98 6.364010104e+01 6.364010104e+01 1.189271298e+02 1.189271298e+02 1.418248270e+01 1.418248270e+01 nan nan 1.00 5.918025573e+01 5.918025573e+01 1.119406026e+02 1.119406026e+02 1.285674340e+01 1.285674340e+01 1.183603820e+02 1.183603820e+02 1.02 5.497363525e+01 5.497363525e+01 1.053130270e+02 1.053130270e+02 1.160996433e+01 1.160996433e+01 1.119864596e+02 1.119864596e+02 1.04 5.100797454e+01 5.100797454e+01 9.902817786e+01 9.902817786e+01 1.043810726e+01 1.043810726e+01 1.059323456e+02 1.059323456e+02 1.06 4.727144224e+01 4.727144224e+01 9.307036027e+01 9.307036027e+01 9.337325061e+00 9.337325061e+00 1.001830978e+02 1.001830978e+02 1.08 4.375263852e+01 4.375263852e+01 8.742441095e+01 8.742441095e+01 8.303953106e+00 8.303953106e+00 9.472434435e+01 9.472434435e+01 1.10 4.044059258e+01 4.044059258e+01 8.207569811e+01 8.207569811e+01 7.334500986e+00 7.334500986e+00 8.954227353e+01 8.954227353e+01 1.12 3.732475957e+01 3.732475957e+01 7.701012049e+01 7.701012049e+01 6.425644630e+00 6.425644630e+00 8.462362357e+01 8.462362357e+01 1.14 3.439501656e+01 3.439501656e+01 7.221410517e+01 7.221410517e+01 5.574218777e+00 5.574218777e+00 7.995567275e+01 7.995567275e+01 1.16 3.164165761e+01 3.164165761e+01 6.767460375e+01 6.767460375e+01 4.777209743e+00 4.777209743e+00 7.552622885e+01 7.552622885e+01 1.18 2.905538774e+01 2.905538774e+01 6.337908702e+01 6.337908702e+01 4.031748531e+00 4.031748531e+00 7.132361802e+01 7.132361802e+01 1.20 2.662731593e+01 2.662731593e+01 5.931553808e+01 5.931553808e+01 3.335104255e+00 3.335104255e+00 6.733667303e+01 6.733667303e+01 1.22 2.434894696e+01 2.434894696e+01 5.547244393e+01 5.547244393e+01 2.684677810e+00 2.684677810e+00 6.355472063e+01 6.355472063e+01 1.24 2.221217248e+01 2.221217248e+01 5.183878570e+01 5.183878570e+01 2.077995867e+00 2.077995867e+00 5.996756829e+01 5.996756829e+01 1.26 2.020926120e+01 2.020926120e+01 4.840402760e+01 4.840402760e+01 1.512705114e+00 1.512705114e+00 5.656549028e+01 5.656549028e+01 1.28 1.833284827e+01 1.833284827e+01 4.515810485e+01 4.515810485e+01 9.865667357e-01 9.865667357e-01 5.333921314e+01 5.333921314e+01 1.30 1.657592424e+01 1.657592424e+01 4.209141059e+01 4.209141059e+01 4.974511711e-01 4.974511711e-01 5.027990068e+01 5.027990068e+01 1.32 1.493182336e+01 1.493182336e+01 3.919478214e+01 3.919478214e+01 4.333307632e-02 4.333307632e-02 4.737913864e+01 4.737913864e+01 1.34 1.339421161e+01 1.339421161e+01 3.645948656e+01 3.645948656e+01 -3.777134868e-01 -3.777134868e-01 4.462891912e+01 4.462891912e+01 1.36 1.195707451e+01 1.195707451e+01 3.387720590e+01 3.387720590e+01 -7.675196253e-01 -7.675196253e-01 4.202162486e+01 4.202162486e+01 1.38 1.061470473e+01 1.061470473e+01 3.144002203e+01 3.144002203e+01 -1.127826021e+00 -1.127826021e+00 3.955001351e+01 3.955001351e+01 1.40 9.361689660e+00 9.361689660e+00 2.914040145e+01 2.914040145e+01 -1.460287116e+00 -1.460287116e+00 3.720720195e+01 3.720720195e+01 1.42 8.192899068e+00 8.192899068e+00 2.697117992e+01 2.697117992e+01 -1.766475113e+00 -1.766475113e+00 3.498665081e+01 3.498665081e+01 1.44 7.103472796e+00 7.103472796e+00 2.492554730e+01 2.492554730e+01 -2.047883815e+00 -2.047883815e+00 3.288214920e+01 3.288214920e+01 1.46 6.088808700e+00 6.088808700e+00 2.299703241e+01 2.299703241e+01 -2.305932274e+00 -2.305932274e+00 3.088779972e+01 3.088779972e+01 1.48 5.144550785e+00 5.144550785e+00 2.117948828e+01 2.117948828e+01 -2.541968280e+00 -2.541968280e+00 2.899800393e+01 2.899800393e+01 1.50 4.266577618e+00 4.266577618e+00 1.946707750e+01 1.946707750e+01 -2.757271712e+00 -2.757271712e+00 2.720744806e+01 2.720744806e+01 1.52 3.450991074e+00 3.450991074e+00 1.785425813e+01 1.785425813e+01 -2.953057710e+00 -2.953057710e+00 2.551108932e+01 2.551108932e+01 1.54 2.694105405e+00 2.694105405e+00 1.633576986e+01 1.633576986e+01 -3.130479724e+00 -3.130479724e+00 2.390414257e+01 2.390414257e+01 1.56 1.992436675e+00 1.992436675e+00 1.490662066e+01 1.490662066e+01 -3.290632428e+00 -3.290632428e+00 2.238206753e+01 2.238206753e+01 1.58 1.342692591e+00 1.342692591e+00 1.356207386e+01 1.356207386e+01 -3.434554485e+00 -3.434554485e+00 2.094055647e+01 2.094055647e+01 1.60 7.417626996e-01 7.417626996e-01 1.229763567e+01 1.229763567e+01 -3.563231205e+00 -3.563231205e+00 1.957552242e+01 1.957552242e+01 1.62 1.867089929e-01 1.867089929e-01 1.110904329e+01 1.110904329e+01 -3.677597077e+00 -3.677597077e+00 1.828308782e+01 1.828308782e+01 1.64 -3.252430826e-01 -3.252430826e-01 9.992253329e+00 9.992253329e+00 -3.778538179e+00 -3.778538179e+00 1.705957382e+01 1.705957382e+01 1.66 -7.967132442e-01 -7.967132442e-01 8.943430881e+00 8.943430881e+00 -3.866894494e+00 -3.866894494e+00 1.590148990e+01 1.590148990e+01 1.68 -1.230174577e+00 -1.230174577e+00 7.958938954e+00 7.958938954e+00 -3.943462108e+00 -3.943462108e+00 1.480552411e+01 1.480552411e+01 1.70 -1.627961368e+00 -1.627961368e+00 7.035328445e+00 7.035328445e+00 -4.008995312e+00 -4.008995312e+00 1.376853372e+01 1.376853372e+01 1.72 -1.992276565e+00 -1.992276565e+00 6.169328536e+00 6.169328536e+00 -4.064208612e+00 -4.064208612e+00 1.278753639e+01 1.278753639e+01 1.74 -2.325198863e+00 -2.325198863e+00 5.357837579e+00 5.357837579e+00 -4.109778643e+00 -4.109778643e+00 1.185970170e+01 1.185970170e+01 1.76 -2.628689445e+00 -2.628689445e+00 4.597914394e+00 4.597914394e+00 -4.146345995e+00 -4.146345995e+00 1.098234322e+01 1.098234322e+01 1.78 -2.904598384e+00 -2.904598384e+00 3.886770000e+00 3.886770000e+00 -4.174516964e+00 -4.174516964e+00 1.015291089e+01 1.015291089e+01 1.80 -3.154670700e+00 -3.154670700e+00 3.221759764e+00 3.221759764e+00 -4.194865208e+00 -4.194865208e+00 9.368983883e+00 9.368983883e+00 1.82 -3.380552125e+00 -3.380552125e+00 2.600375933e+00 2.600375933e+00 -4.207933344e+00 -4.207933344e+00 8.628263801e+00 8.628263801e+00 1.84 -3.583794550e+00 -3.583794550e+00 2.020240553e+00 2.020240553e+00 -4.214234457e+00 -4.214234457e+00 7.928568239e+00 7.928568239e+00 1.86 -3.765861183e+00 -3.765861183e+00 1.479098752e+00 1.479098752e+00 -4.214253546e+00 -4.214253546e+00 7.267824715e+00 7.267824715e+00 1.88 -3.928131442e+00 -3.928131442e+00 9.748123563e-01 9.748123563e-01 -4.208448908e+00 -4.208448908e+00 6.644064906e+00 6.644064906e+00 1.90 -4.071905577e+00 -4.071905577e+00 5.053538566e-01 5.053538566e-01 -4.197253448e+00 -4.197253448e+00 6.055419211e+00 6.055419211e+00 1.92 -4.198409038e+00 -4.198409038e+00 6.880067713e-02 6.880067713e-02 -4.181075935e+00 -4.181075935e+00 5.500111609e+00 5.500111609e+00 1.94 -4.308796622e+00 -4.308796622e+00 -3.366702565e-01 -3.366702565e-01 -4.160302199e+00 -4.160302199e+00 4.976454781e+00 4.976454781e+00 1.96 -4.404156372e+00 -4.404156372e+00 -7.127876534e-01 -7.127876534e-01 -4.135296270e+00 -4.135296270e+00 4.482845525e+00 4.482845525e+00 1.98 -4.485513281e+00 -4.485513281e+00 -1.061190735e+00 -1.061190735e+00 -4.106401467e+00 -4.106401467e+00 4.017760398e+00 4.017760398e+00 2.00 -4.553832784e+00 -4.553832784e+00 -1.383433850e+00 -1.383433850e+00 -4.073941434e+00 -4.073941434e+00 3.579751609e+00 3.579751609e+00 2.02 -4.610024058e+00 -4.610024058e+00 -1.680990845e+00 -1.680990845e+00 -4.038221127e+00 -4.038221127e+00 3.167443131e+00 3.167443131e+00 2.04 -4.654943141e+00 -4.654943141e+00 -1.955259205e+00 -1.955259205e+00 -3.999527759e+00 -3.999527759e+00 2.779527025e+00 2.779527025e+00 2.06 -4.689395884e+00 -4.689395884e+00 -2.207563980e+00 -2.207563980e+00 -3.958131697e+00 -3.958131697e+00 2.414759962e+00 2.414759962e+00 2.08 -4.714140731e+00 -4.714140731e+00 -2.439161494e+00 -2.439161494e+00 -3.914287314e+00 -3.914287314e+00 2.071959946e+00 2.071959946e+00 2.10 -4.729891354e+00 -4.729891354e+00 -2.651242874e+00 -2.651242874e+00 -3.868233808e+00 -3.868233808e+00 1.750003190e+00 1.750003190e+00 2.12 -4.737319136e+00 -4.737319136e+00 -2.844937375e+00 -2.844937375e+00 -3.820195980e+00 -3.820195980e+00 1.447821185e+00 1.447821185e+00 2.14 -4.737055523e+00 -4.737055523e+00 -3.021315546e+00 -3.021315546e+00 -3.770384967e+00 -3.770384967e+00 1.164397914e+00 1.164397914e+00 2.16 -4.729694241e+00 -4.729694241e+00 -3.181392221e+00 -3.181392221e+00 -3.718998957e+00 -3.718998957e+00 8.987672142e-01 8.987672142e-01 2.18 -4.715793391e+00 -4.715793391e+00 -3.326129356e+00 -3.326129356e+00 -3.666223851e+00 -3.666223851e+00 6.500102875e-01 6.500102875e-01 2.20 -4.695877435e+00 -4.695877435e+00 -3.456438717e+00 -3.456438717e+00 -3.612233907e+00 -3.612233907e+00 4.172533360e-01 4.172533360e-01 2.22 -4.670439064e+00 -4.670439064e+00 -3.573184430e+00 -3.573184430e+00 -3.557192349e+00 -3.557192349e+00 1.996653258e-01 1.996653258e-01 2.24 -4.639940967e+00 -4.639940967e+00 -3.677185393e+00 -3.677185393e+00 -3.501251944e+00 -3.501251944e+00 -3.544129485e-03 -3.544129485e-03 2.26 -4.604817506e+00 -4.604817506e+00 -3.769217573e+00 -3.769217573e+00 -3.444555556e+00 -3.444555556e+00 -1.931267784e-01 -1.931267784e-01 2.28 -4.565476293e+00 -4.565476293e+00 -3.850016172e+00 -3.850016172e+00 -3.387236672e+00 -3.387236672e+00 -3.697976335e-01 -3.697976335e-01 2.30 -4.522299684e+00 -4.522299684e+00 -3.920277689e+00 -3.920277689e+00 -3.329419897e+00 -3.329419897e+00 -5.342367740e-01 -5.342367740e-01 2.32 -4.475646191e+00 -4.475646191e+00 -3.980661874e+00 -3.980661874e+00 -3.271221434e+00 -3.271221434e+00 -6.870910577e-01 -6.870910577e-01 2.34 -4.425851815e+00 -4.425851815e+00 -4.031793583e+00 -4.031793583e+00 -3.212749538e+00 -3.212749538e+00 -8.289757414e-01 -8.289757414e-01 2.36 -4.373231307e+00 -4.373231307e+00 -4.074264533e+00 -4.074264533e+00 -3.154104940e+00 -3.154104940e+00 -9.604760203e-01 -9.604760203e-01 2.38 -4.318079363e+00 -4.318079363e+00 -4.108634975e+00 -4.108634975e+00 -3.095381264e+00 -3.095381264e+00 -1.082148489e+00 -1.082148489e+00 2.40 -4.260671749e+00 -4.260671749e+00 -4.135435276e+00 -4.135435276e+00 -3.036665409e+00 -3.036665409e+00 -1.194522526e+00 -1.194522526e+00 2.42 -4.201266366e+00 -4.201266366e+00 -4.155167424e+00 -4.155167424e+00 -2.978037926e+00 -2.978037926e+00 -1.298101609e+00 -1.298101609e+00 2.44 -4.140104261e+00 -4.140104261e+00 -4.168306453e+00 -4.168306453e+00 -2.919573366e+00 -2.919573366e+00 -1.393364568e+00 -1.393364568e+00 2.46 -4.077410576e+00 -4.077410576e+00 -4.175301802e+00 -4.175301802e+00 -2.861340616e+00 -2.861340616e+00 -1.480766768e+00 -1.480766768e+00 2.48 -4.013395451e+00 -4.013395451e+00 -4.176578597e+00 -4.176578597e+00 -2.803403218e+00 -2.803403218e+00 -1.560741237e+00 -1.560741237e+00 2.50 -3.948254880e+00 -3.948254880e+00 -4.172538880e+00 -4.172538880e+00 -2.745819668e+00 -2.745819668e+00 -1.633699740e+00 -1.633699740e+00 2.52 -3.882171508e+00 -3.882171508e+00 -4.163562766e+00 -4.163562766e+00 -2.688643706e+00 -2.688643706e+00 -1.700033794e+00 -1.700033794e+00 2.54 -3.815315403e+00 -3.815315403e+00 -4.150009546e+00 -4.150009546e+00 -2.631924590e+00 -2.631924590e+00 -1.760115638e+00 -1.760115638e+00 2.56 -3.747844771e+00 -3.747844771e+00 -4.132218739e+00 -4.132218739e+00 -2.575707350e+00 -2.575707350e+00 -1.814299151e+00 -1.814299151e+00 2.58 -3.679906639e+00 -3.679906639e+00 -4.110511081e+00 -4.110511081e+00 -2.520033041e+00 -2.520033041e+00 -1.862920732e+00 -1.862920732e+00 2.60 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