# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Fraile-A-Cuesta-Lopez-S-Caro-A-et-al--Pb-Li # implementation = 2014--Fraile-A--Pb-Li--LAMMPS--ipr1 # composition = LiPb # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan 1.085093241e+03 1.085093241e+03 nan nan 0.78 nan nan nan nan nan nan 9.816583045e+02 9.816583045e+02 nan nan 0.80 nan nan nan nan nan nan 8.874802362e+02 8.874802362e+02 nan nan 0.82 nan nan nan nan nan nan 8.035539315e+02 8.035539315e+02 nan nan 0.84 nan nan nan nan nan nan 7.302710813e+02 7.302710813e+02 nan nan 0.86 nan nan nan nan 6.637724606e+02 6.637724606e+02 6.638236225e+02 6.638236225e+02 nan nan 0.88 nan nan nan nan 6.039464321e+02 6.039464321e+02 6.040330008e+02 6.040330008e+02 nan nan 0.90 nan nan nan nan 5.488272366e+02 5.488272366e+02 5.491528447e+02 5.491528447e+02 nan nan 0.92 nan nan nan nan 4.991644184e+02 4.991644184e+02 4.998436688e+02 4.998436688e+02 nan nan 0.94 nan nan nan nan 4.558608339e+02 4.558608339e+02 4.562940135e+02 4.562940135e+02 nan nan 0.96 nan nan nan nan 4.160204793e+02 4.160204793e+02 4.160198812e+02 4.160198812e+02 nan nan 0.98 nan nan nan nan 3.795550368e+02 3.795550368e+02 3.787156968e+02 3.787156968e+02 nan nan 1.00 5.897775460e+02 5.897775460e+02 nan nan 3.463668282e+02 3.463668282e+02 3.455892026e+02 3.455892026e+02 nan nan 1.02 5.369173195e+02 5.369173195e+02 nan nan 3.170931709e+02 3.170931709e+02 3.165311883e+02 3.165311883e+02 nan nan 1.04 4.910828478e+02 4.910828478e+02 nan nan 2.902822250e+02 2.902822250e+02 2.898554743e+02 2.898554743e+02 nan nan 1.06 4.509932684e+02 4.509932684e+02 nan nan 2.660609266e+02 2.660609266e+02 2.657178277e+02 2.657178277e+02 nan nan 1.08 4.139552471e+02 4.139552471e+02 nan nan 2.440237167e+02 2.440237167e+02 2.436283723e+02 2.436283723e+02 nan nan 1.10 3.803733502e+02 3.803733502e+02 nan nan 2.239089432e+02 2.239089432e+02 2.235344035e+02 2.235344035e+02 nan nan 1.12 3.491261672e+02 3.491261672e+02 5.067490873e+02 5.067490873e+02 2.055851923e+02 2.055851923e+02 2.051988593e+02 2.051988593e+02 5.456216089e+02 5.456216089e+02 1.14 3.201842183e+02 3.201842183e+02 4.656896007e+02 4.656896007e+02 1.887973793e+02 1.887973793e+02 1.884339497e+02 1.884339497e+02 5.022462887e+02 5.022462887e+02 1.16 2.941513119e+02 2.941513119e+02 4.278310793e+02 4.278310793e+02 1.730556313e+02 1.730556313e+02 1.727753401e+02 1.727753401e+02 4.628899176e+02 4.628899176e+02 1.18 2.707346007e+02 2.707346007e+02 3.924412241e+02 3.924412241e+02 1.580153897e+02 1.580153897e+02 1.579822703e+02 1.579822703e+02 4.275594608e+02 4.275594608e+02 1.20 2.489693920e+02 2.489693920e+02 3.590014135e+02 3.590014135e+02 1.438615496e+02 1.438615496e+02 1.442221741e+02 1.442221741e+02 3.948439849e+02 3.948439849e+02 1.22 2.291858435e+02 2.291858435e+02 3.315589542e+02 3.315589542e+02 1.324978602e+02 1.324978602e+02 1.328416713e+02 1.328416713e+02 3.649073460e+02 3.649073460e+02 1.24 2.110970130e+02 2.110970130e+02 3.062886064e+02 3.062886064e+02 1.220879270e+02 1.220879270e+02 1.224020012e+02 1.224020012e+02 3.370611578e+02 3.370611578e+02 1.26 1.943778419e+02 1.943778419e+02 2.828011882e+02 2.828011882e+02 1.124117391e+02 1.124117391e+02 1.127468233e+02 1.127468233e+02 3.107254049e+02 3.107254049e+02 1.28 1.787965748e+02 1.787965748e+02 2.615363060e+02 2.615363060e+02 1.037351412e+02 1.037351412e+02 1.040145813e+02 1.040145813e+02 2.855319176e+02 2.855319176e+02 1.30 1.642005564e+02 1.642005564e+02 2.417834523e+02 2.417834523e+02 9.572825403e+01 9.572825403e+01 9.597982762e+01 9.597982762e+01 2.624416376e+02 2.624416376e+02 1.32 1.504096612e+02 1.504096612e+02 2.235643703e+02 2.235643703e+02 8.834056741e+01 8.834056741e+01 8.858035575e+01 8.858035575e+01 2.424789082e+02 2.424789082e+02 1.34 1.384354623e+02 1.384354623e+02 2.067386833e+02 2.067386833e+02 8.148615087e+01 8.148615087e+01 8.167894030e+01 8.167894030e+01 2.234550305e+02 2.234550305e+02 1.36 1.279472465e+02 1.279472465e+02 1.908266785e+02 1.908266785e+02 7.483378832e+01 7.483378832e+01 7.489757740e+01 7.489757740e+01 2.066836549e+02 2.066836549e+02 1.38 1.180477890e+02 1.180477890e+02 1.756621783e+02 1.756621783e+02 6.824638926e+01 6.824638926e+01 6.816122179e+01 6.816122179e+01 1.917258258e+02 1.917258258e+02 1.40 1.090324494e+02 1.090324494e+02 1.611266239e+02 1.611266239e+02 6.165910767e+01 6.165910767e+01 6.156891740e+01 6.156891740e+01 1.775535905e+02 1.775535905e+02 1.42 1.007725722e+02 1.007725722e+02 1.486916357e+02 1.486916357e+02 5.652816163e+01 5.652816163e+01 5.645313019e+01 5.645313019e+01 1.645614571e+02 1.645614571e+02 1.44 9.306985852e+01 9.306985852e+01 1.379440350e+02 1.379440350e+02 5.254546791e+01 5.254546791e+01 5.241536145e+01 5.241536145e+01 1.525674546e+02 1.525674546e+02 1.46 8.597362403e+01 8.597362403e+01 1.276275331e+02 1.276275331e+02 4.851281586e+01 4.851281586e+01 4.835237270e+01 4.835237270e+01 1.414130797e+02 1.414130797e+02 1.48 7.943705813e+01 7.943705813e+01 1.180949102e+02 1.180949102e+02 4.481636603e+01 4.481636603e+01 4.466920866e+01 4.466920866e+01 1.311018912e+02 1.311018912e+02 1.50 7.343409535e+01 7.343409535e+01 1.093887375e+02 1.093887375e+02 4.150550883e+01 4.150550883e+01 4.138382635e+01 4.138382635e+01 1.214848293e+02 1.214848293e+02 1.52 6.785107612e+01 6.785107612e+01 1.012639524e+02 1.012639524e+02 3.835180526e+01 3.835180526e+01 3.825524736e+01 3.825524736e+01 1.124023789e+02 1.124023789e+02 1.54 6.265620863e+01 6.265620863e+01 9.373126299e+01 9.373126299e+01 3.544387741e+01 3.544387741e+01 3.537493146e+01 3.537493146e+01 1.038957804e+02 1.038957804e+02 1.56 5.763707193e+01 5.763707193e+01 8.676581016e+01 8.676581016e+01 3.276699601e+01 3.276699601e+01 3.271718094e+01 3.271718094e+01 9.590623483e+01 9.590623483e+01 1.58 5.265431862e+01 5.265431862e+01 8.028736087e+01 8.028736087e+01 3.027509289e+01 3.027509289e+01 3.025068776e+01 3.025068776e+01 8.879762978e+01 8.879762978e+01 1.60 4.761792616e+01 4.761792616e+01 7.430094577e+01 7.430094577e+01 2.796805164e+01 2.796805164e+01 2.796494471e+01 2.796494471e+01 8.242034934e+01 8.242034934e+01 1.62 4.278492107e+01 4.278492107e+01 6.878074162e+01 6.878074162e+01 2.584420978e+01 2.584420978e+01 2.586009748e+01 2.586009748e+01 7.635479641e+01 7.635479641e+01 1.64 3.918480579e+01 3.918480579e+01 6.369811566e+01 6.369811566e+01 2.388879110e+01 2.388879110e+01 2.391466876e+01 2.391466876e+01 7.067400002e+01 7.067400002e+01 1.66 3.643512653e+01 3.643512653e+01 5.902363291e+01 5.902363291e+01 2.208978624e+01 2.208978624e+01 2.211516160e+01 2.211516160e+01 6.541007633e+01 6.541007633e+01 1.68 3.361465039e+01 3.361465039e+01 5.466892008e+01 5.466892008e+01 2.042352723e+01 2.042352723e+01 2.044278806e+01 2.044278806e+01 6.046533369e+01 6.046533369e+01 1.70 3.101175625e+01 3.101175625e+01 5.061956368e+01 5.061956368e+01 1.887380855e+01 1.887380855e+01 1.889494009e+01 1.889494009e+01 5.594787191e+01 5.594787191e+01 1.72 2.871712885e+01 2.871712885e+01 4.686468430e+01 4.686468430e+01 1.743850837e+01 1.743850837e+01 1.746442512e+01 1.746442512e+01 5.187488620e+01 5.187488620e+01 1.74 2.657558976e+01 2.657558976e+01 4.340043243e+01 4.340043243e+01 1.612358596e+01 1.612358596e+01 1.614569227e+01 1.614569227e+01 4.806631974e+01 4.806631974e+01 1.76 2.454934823e+01 2.454934823e+01 4.017350916e+01 4.017350916e+01 1.488481649e+01 1.488481649e+01 1.490993674e+01 1.490993674e+01 4.449978768e+01 4.449978768e+01 1.78 2.267861886e+01 2.267861886e+01 3.717805577e+01 3.717805577e+01 1.372920910e+01 1.372920910e+01 1.375569237e+01 1.375569237e+01 4.123179017e+01 4.123179017e+01 1.80 2.095124932e+01 2.095124932e+01 3.441567376e+01 3.441567376e+01 1.266510074e+01 1.266510074e+01 1.268917037e+01 1.268917037e+01 3.818316896e+01 3.818316896e+01 1.82 1.934268652e+01 1.934268652e+01 3.187326970e+01 3.187326970e+01 1.167381019e+01 1.167381019e+01 1.169502767e+01 1.169502767e+01 3.533352740e+01 3.533352740e+01 1.84 1.785241425e+01 1.785241425e+01 2.951151184e+01 2.951151184e+01 1.075423780e+01 1.075423780e+01 1.077107739e+01 1.077107739e+01 3.268664969e+01 3.268664969e+01 1.86 1.647235334e+01 1.647235334e+01 2.729190753e+01 2.729190753e+01 9.894035854e+00 9.894035854e+00 9.908227027e+00 9.908227027e+00 3.023934462e+01 3.023934462e+01 1.88 1.518674857e+01 1.518674857e+01 2.520482069e+01 2.520482069e+01 9.085538474e+00 9.085538474e+00 9.099360806e+00 9.099360806e+00 2.794903126e+01 2.794903126e+01 1.90 1.399510675e+01 1.399510675e+01 2.320386782e+01 2.320386782e+01 8.323473226e+00 8.323473226e+00 8.338179252e+00 8.338179252e+00 2.581711312e+01 2.581711312e+01 1.92 1.288268760e+01 1.288268760e+01 2.122219711e+01 2.122219711e+01 7.608874900e+00 7.608874900e+00 7.625443819e+00 7.625443819e+00 2.383229079e+01 2.383229079e+01 1.94 1.184150486e+01 1.184150486e+01 1.928758231e+01 1.928758231e+01 6.956701488e+00 6.956701488e+00 6.965935031e+00 6.965935031e+00 2.198709156e+01 2.198709156e+01 1.96 1.085936703e+01 1.085936703e+01 1.731677058e+01 1.731677058e+01 6.340750374e+00 6.340750374e+00 6.345003133e+00 6.345003133e+00 2.026872116e+01 2.026872116e+01 1.98 9.943940751e+00 9.943940751e+00 1.542468687e+01 1.542468687e+01 5.770177900e+00 5.770177900e+00 5.765120128e+00 5.765120128e+00 1.866755844e+01 1.866755844e+01 2.00 9.117440052e+00 9.117440052e+00 1.390085357e+01 1.390085357e+01 5.240640776e+00 5.240640776e+00 5.225167289e+00 5.225167289e+00 1.718224398e+01 1.718224398e+01 2.02 8.326297092e+00 8.326297092e+00 1.279604655e+01 1.279604655e+01 4.750701555e+00 4.750701555e+00 4.733125403e+00 4.733125403e+00 1.580665138e+01 1.580665138e+01 2.04 7.586382468e+00 7.586382468e+00 1.180250197e+01 1.180250197e+01 4.298330497e+00 4.298330497e+00 4.266486214e+00 4.266486214e+00 1.454503389e+01 1.454503389e+01 2.06 6.892378885e+00 6.892378885e+00 1.076401691e+01 1.076401691e+01 3.879305506e+00 3.879305506e+00 3.830884678e+00 3.830884678e+00 1.336887219e+01 1.336887219e+01 2.08 6.251905988e+00 6.251905988e+00 9.803205627e+00 9.803205627e+00 3.491226636e+00 3.491226636e+00 3.422878115e+00 3.422878115e+00 1.227294048e+01 1.227294048e+01 2.10 5.653206095e+00 5.653206095e+00 8.971704997e+00 8.971704997e+00 3.131717098e+00 3.131717098e+00 3.049634714e+00 3.049634714e+00 1.124651377e+01 1.124651377e+01 2.12 5.103353158e+00 5.103353158e+00 8.222144917e+00 8.222144917e+00 2.804952197e+00 2.804952197e+00 2.711525411e+00 2.711525411e+00 1.027148192e+01 1.027148192e+01 2.14 4.580392651e+00 4.580392651e+00 7.487709136e+00 7.487709136e+00 2.462355272e+00 2.462355272e+00 2.352486117e+00 2.352486117e+00 9.301145326e+00 9.301145326e+00 2.16 4.081412713e+00 4.081412713e+00 6.786222809e+00 6.786222809e+00 2.119722155e+00 2.119722155e+00 2.007606222e+00 2.007606222e+00 8.349954277e+00 8.349954277e+00 2.18 3.588828655e+00 3.588828655e+00 6.109147594e+00 6.109147594e+00 1.778715291e+00 1.778715291e+00 1.671022633e+00 1.671022633e+00 7.351845720e+00 7.351845720e+00 2.20 3.085242781e+00 3.085242781e+00 5.422806696e+00 5.422806696e+00 1.444208059e+00 1.444208059e+00 1.334810412e+00 1.334810412e+00 6.314172407e+00 6.314172407e+00 2.22 2.523764500e+00 2.523764500e+00 4.658059996e+00 4.658059996e+00 1.071632457e+00 1.071632457e+00 9.616656345e-01 9.616656345e-01 5.306748151e+00 5.306748151e+00 2.24 1.934344489e+00 1.934344489e+00 3.860818281e+00 3.860818281e+00 6.844421813e-01 6.844421813e-01 5.725045962e-01 5.725045962e-01 4.482123465e+00 4.482123465e+00 2.26 1.248101137e+00 1.248101137e+00 2.932489591e+00 2.932489591e+00 2.361322996e-01 2.361322996e-01 1.212865251e-01 1.212865251e-01 3.607003371e+00 3.607003371e+00 2.28 5.330757903e-01 5.330757903e-01 1.965271979e+00 1.965271979e+00 -2.323997186e-01 -2.323997186e-01 -3.414280963e-01 -3.414280963e-01 2.628145263e+00 2.628145263e+00 2.30 -6.093072425e-02 -6.093072425e-02 1.153170780e+00 1.153170780e+00 -6.265844073e-01 -6.265844073e-01 -7.146207362e-01 -7.146207362e-01 1.782617537e+00 1.782617537e+00 2.32 -2.713788728e-01 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