# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = NbW # 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 8.787494887e+02 8.787494887e+02 nan nan 0.76 nan nan nan nan nan nan 7.539421952e+02 7.539421952e+02 nan nan 0.78 nan nan nan nan nan nan 6.493619478e+02 6.493619478e+02 nan nan 0.80 nan nan nan nan nan nan 5.619015859e+02 5.619015859e+02 nan nan 0.82 nan nan nan nan nan nan 4.878474926e+02 4.878474926e+02 nan nan 0.84 nan nan nan nan 4.261378727e+02 4.261378727e+02 4.259205639e+02 4.259205639e+02 nan nan 0.86 nan nan nan nan 3.740434857e+02 3.740434857e+02 3.738992253e+02 3.738992253e+02 nan nan 0.88 nan nan nan nan 3.297261473e+02 3.297261473e+02 3.291181614e+02 3.291181614e+02 nan nan 0.90 nan nan nan nan 2.912566885e+02 2.912566885e+02 2.901257048e+02 2.901257048e+02 nan nan 0.92 nan nan nan nan 2.584635820e+02 2.584635820e+02 2.574670234e+02 2.574670234e+02 nan nan 0.94 5.070558863e+02 5.070558863e+02 nan nan 2.309684153e+02 2.309684153e+02 2.294954479e+02 2.294954479e+02 nan nan 0.96 4.501365591e+02 4.501365591e+02 nan nan 2.067509040e+02 2.067509040e+02 2.045087574e+02 2.045087574e+02 nan nan 0.98 3.990421183e+02 3.990421183e+02 nan nan 1.855945894e+02 1.855945894e+02 1.832650965e+02 1.832650965e+02 nan nan 1.00 3.541871325e+02 3.541871325e+02 nan nan 1.671715356e+02 1.671715356e+02 1.657726997e+02 1.657726997e+02 nan nan 1.02 3.159362573e+02 3.159362573e+02 nan nan 1.514246809e+02 1.514246809e+02 1.507134346e+02 1.507134346e+02 nan nan 1.04 2.835711476e+02 2.835711476e+02 nan nan 1.380129489e+02 1.380129489e+02 1.377716285e+02 1.377716285e+02 nan nan 1.06 2.559865660e+02 2.559865660e+02 nan nan 1.265173120e+02 1.265173120e+02 1.267900873e+02 1.267900873e+02 nan nan 1.08 2.322341506e+02 2.322341506e+02 4.360377305e+02 4.360377305e+02 1.163254051e+02 1.163254051e+02 1.161357324e+02 1.161357324e+02 5.642954994e+02 5.642954994e+02 1.10 2.107650105e+02 2.107650105e+02 3.922666040e+02 3.922666040e+02 1.067311273e+02 1.067311273e+02 1.067774703e+02 1.067774703e+02 5.093453615e+02 5.093453615e+02 1.12 1.920992780e+02 1.920992780e+02 3.539372014e+02 3.539372014e+02 9.854044347e+01 9.854044347e+01 9.893636283e+01 9.893636283e+01 4.602006380e+02 4.602006380e+02 1.14 1.766860007e+02 1.766860007e+02 3.201751981e+02 3.201751981e+02 9.126063446e+01 9.126063446e+01 9.219325663e+01 9.219325663e+01 4.161750862e+02 4.161750862e+02 1.16 1.628346851e+02 1.628346851e+02 2.913893761e+02 2.913893761e+02 8.530710186e+01 8.530710186e+01 8.630488004e+01 8.630488004e+01 3.774965580e+02 3.774965580e+02 1.18 1.507754675e+02 1.507754675e+02 2.654641225e+02 2.654641225e+02 7.982716831e+01 7.982716831e+01 8.088334555e+01 8.088334555e+01 3.430484936e+02 3.430484936e+02 1.20 1.394442901e+02 1.394442901e+02 2.410772396e+02 2.410772396e+02 7.417971405e+01 7.417971405e+01 7.574750774e+01 7.574750774e+01 3.120457765e+02 3.120457765e+02 1.22 1.296462723e+02 1.296462723e+02 2.203256984e+02 2.203256984e+02 6.954342394e+01 6.954342394e+01 7.107840599e+01 7.107840599e+01 2.847015847e+02 2.847015847e+02 1.24 1.206706167e+02 1.206706167e+02 2.026485695e+02 2.026485695e+02 6.574029750e+01 6.574029750e+01 6.686840940e+01 6.686840940e+01 2.605434159e+02 2.605434159e+02 1.26 1.121869654e+02 1.121869654e+02 1.867528229e+02 1.867528229e+02 6.210042885e+01 6.210042885e+01 6.311763246e+01 6.311763246e+01 2.386611746e+02 2.386611746e+02 1.28 1.046689064e+02 1.046689064e+02 1.733486807e+02 1.733486807e+02 5.907778248e+01 5.907778248e+01 5.976411983e+01 5.976411983e+01 2.189390379e+02 2.189390379e+02 1.30 9.795964836e+01 9.795964836e+01 1.615766960e+02 1.615766960e+02 5.638654402e+01 5.638654402e+01 5.669308904e+01 5.669308904e+01 2.013480216e+02 2.013480216e+02 1.32 9.201110716e+01 9.201110716e+01 1.502373827e+02 1.502373827e+02 5.350058730e+01 5.350058730e+01 5.390700690e+01 5.390700690e+01 1.853092625e+02 1.853092625e+02 1.34 8.700938654e+01 8.700938654e+01 1.396407509e+02 1.396407509e+02 5.057605247e+01 5.057605247e+01 5.106417692e+01 5.106417692e+01 1.708032430e+02 1.708032430e+02 1.36 8.177505343e+01 8.177505343e+01 1.303321002e+02 1.303321002e+02 4.788043421e+01 4.788043421e+01 4.821105007e+01 4.821105007e+01 1.581839307e+02 1.581839307e+02 1.38 7.665042957e+01 7.665042957e+01 1.229583768e+02 1.229583768e+02 4.586779284e+01 4.586779284e+01 4.584709496e+01 4.584709496e+01 1.472898590e+02 1.472898590e+02 1.40 7.240264855e+01 7.240264855e+01 1.161639600e+02 1.161639600e+02 4.393868146e+01 4.393868146e+01 4.365723086e+01 4.365723086e+01 1.377493109e+02 1.377493109e+02 1.42 6.879453564e+01 6.879453564e+01 1.090138744e+02 1.090138744e+02 4.161971190e+01 4.161971190e+01 4.134500384e+01 4.134500384e+01 1.286182663e+02 1.286182663e+02 1.44 6.517843393e+01 6.517843393e+01 1.021240105e+02 1.021240105e+02 3.920603163e+01 3.920603163e+01 3.909995527e+01 3.909995527e+01 1.201065982e+02 1.201065982e+02 1.46 6.188670975e+01 6.188670975e+01 9.574663974e+01 9.574663974e+01 3.687486243e+01 3.687486243e+01 3.695149048e+01 3.695149048e+01 1.122009030e+02 1.122009030e+02 1.48 5.915415676e+01 5.915415676e+01 9.061311802e+01 9.061311802e+01 3.496009116e+01 3.496009116e+01 3.500934905e+01 3.500934905e+01 1.049535959e+02 1.049535959e+02 1.50 5.668094954e+01 5.668094954e+01 8.601287019e+01 8.601287019e+01 3.329625506e+01 3.329625506e+01 3.317277807e+01 3.317277807e+01 9.834076186e+01 9.834076186e+01 1.52 5.384931508e+01 5.384931508e+01 8.114439196e+01 8.114439196e+01 3.144216416e+01 3.144216416e+01 3.132176549e+01 3.132176549e+01 9.241658952e+01 9.241658952e+01 1.54 5.123737182e+01 5.123737182e+01 7.652408407e+01 7.652408407e+01 2.965372383e+01 2.965372383e+01 2.968882786e+01 2.968882786e+01 8.661324967e+01 8.661324967e+01 1.56 4.872284980e+01 4.872284980e+01 7.206927710e+01 7.206927710e+01 2.790033517e+01 2.790033517e+01 2.809682478e+01 2.809682478e+01 8.069254733e+01 8.069254733e+01 1.58 4.628037673e+01 4.628037673e+01 6.776074313e+01 6.776074313e+01 2.618382980e+01 2.618382980e+01 2.656631371e+01 2.656631371e+01 7.510592390e+01 7.510592390e+01 1.60 4.398482606e+01 4.398482606e+01 6.373723763e+01 6.373723763e+01 2.458075629e+01 2.458075629e+01 2.498233435e+01 2.498233435e+01 7.001332302e+01 7.001332302e+01 1.62 4.167469924e+01 4.167469924e+01 6.007822462e+01 6.007822462e+01 2.313115552e+01 2.313115552e+01 2.344808814e+01 2.344808814e+01 6.562496496e+01 6.562496496e+01 1.64 3.923536227e+01 3.923536227e+01 5.643461518e+01 5.643461518e+01 2.165885481e+01 2.165885481e+01 2.196657065e+01 2.196657065e+01 6.185013646e+01 6.185013646e+01 1.66 3.679540560e+01 3.679540560e+01 5.281898646e+01 5.281898646e+01 2.016699050e+01 2.016699050e+01 2.055905488e+01 2.055905488e+01 5.830341188e+01 5.830341188e+01 1.68 3.464574494e+01 3.464574494e+01 4.947788093e+01 4.947788093e+01 1.878613339e+01 1.878613339e+01 1.925450695e+01 1.925450695e+01 5.472519083e+01 5.472519083e+01 1.70 3.292470683e+01 3.292470683e+01 4.634532201e+01 4.634532201e+01 1.748648813e+01 1.748648813e+01 1.797432539e+01 1.797432539e+01 5.139191850e+01 5.139191850e+01 1.72 3.124838420e+01 3.124838420e+01 4.335593274e+01 4.335593274e+01 1.622824108e+01 1.622824108e+01 1.671394070e+01 1.671394070e+01 4.819599105e+01 4.819599105e+01 1.74 2.936105436e+01 2.936105436e+01 4.054211427e+01 4.054211427e+01 1.502660152e+01 1.502660152e+01 1.549094838e+01 1.549094838e+01 4.516418408e+01 4.516418408e+01 1.76 2.736998143e+01 2.736998143e+01 3.796305828e+01 3.796305828e+01 1.391990986e+01 1.391990986e+01 1.431596075e+01 1.431596075e+01 4.247414892e+01 4.247414892e+01 1.78 2.527357731e+01 2.527357731e+01 3.577827551e+01 3.577827551e+01 1.298951619e+01 1.298951619e+01 1.328541493e+01 1.328541493e+01 3.987680564e+01 3.987680564e+01 1.80 2.321807528e+01 2.321807528e+01 3.397706671e+01 3.397706671e+01 1.223193873e+01 1.223193873e+01 1.241465545e+01 1.241465545e+01 3.715574619e+01 3.715574619e+01 1.82 2.136484175e+01 2.136484175e+01 3.194117667e+01 3.194117667e+01 1.134732747e+01 1.134732747e+01 1.134174066e+01 1.134174066e+01 3.439954346e+01 3.439954346e+01 1.84 1.981314739e+01 1.981314739e+01 2.982516287e+01 2.982516287e+01 1.036628405e+01 1.036628405e+01 1.020106204e+01 1.020106204e+01 3.196441462e+01 3.196441462e+01 1.86 1.839379518e+01 1.839379518e+01 2.787735929e+01 2.787735929e+01 9.322915932e+00 9.322915932e+00 9.226955120e+00 9.226955120e+00 2.972308393e+01 2.972308393e+01 1.88 1.680162479e+01 1.680162479e+01 2.603069241e+01 2.603069241e+01 8.383688734e+00 8.383688734e+00 8.431638670e+00 8.431638670e+00 2.770937203e+01 2.770937203e+01 1.90 1.521869245e+01 1.521869245e+01 2.421316890e+01 2.421316890e+01 7.498733718e+00 7.498733718e+00 7.595796053e+00 7.595796053e+00 2.577754041e+01 2.577754041e+01 1.92 1.368632091e+01 1.368632091e+01 2.235193096e+01 2.235193096e+01 6.624950230e+00 6.624950230e+00 6.692050839e+00 6.692050839e+00 2.381978968e+01 2.381978968e+01 1.94 1.219244600e+01 1.219244600e+01 2.043347562e+01 2.043347562e+01 5.751783245e+00 5.751783245e+00 5.760404252e+00 5.760404252e+00 2.190095481e+01 2.190095481e+01 1.96 1.074459246e+01 1.074459246e+01 1.851599596e+01 1.851599596e+01 4.906178370e+00 4.906178370e+00 4.842518941e+00 4.842518941e+00 2.011614230e+01 2.011614230e+01 1.98 9.375534918e+00 9.375534918e+00 1.675547239e+01 1.675547239e+01 4.144631359e+00 4.144631359e+00 4.088585375e+00 4.088585375e+00 1.844688186e+01 1.844688186e+01 2.00 8.132093380e+00 8.132093380e+00 1.529547244e+01 1.529547244e+01 3.514856775e+00 3.514856775e+00 3.469824258e+00 3.469824258e+00 1.683409860e+01 1.683409860e+01 2.02 7.100177606e+00 7.100177606e+00 1.416915340e+01 1.416915340e+01 3.032124964e+00 3.032124964e+00 2.948220339e+00 2.948220339e+00 1.531763105e+01 1.531763105e+01 2.04 6.332332107e+00 6.332332107e+00 1.330736785e+01 1.330736785e+01 2.682966241e+00 2.682966241e+00 2.509277016e+00 2.509277016e+00 1.393876295e+01 1.393876295e+01 2.06 5.591144928e+00 5.591144928e+00 1.234526946e+01 1.234526946e+01 2.304683852e+00 2.304683852e+00 2.063366717e+00 2.063366717e+00 1.260156761e+01 1.260156761e+01 2.08 4.645788066e+00 4.645788066e+00 1.102080800e+01 1.102080800e+01 1.759940545e+00 1.759940545e+00 1.533268202e+00 1.533268202e+00 1.122538709e+01 1.122538709e+01 2.10 3.576852842e+00 3.576852842e+00 9.637763957e+00 9.637763957e+00 1.169982080e+00 1.169982080e+00 9.717490904e-01 9.717490904e-01 9.835759514e+00 9.835759514e+00 2.12 2.535214350e+00 2.535214350e+00 8.285693599e+00 8.285693599e+00 4.632727955e-01 4.632727955e-01 3.987597500e-01 3.987597500e-01 8.491253823e+00 8.491253823e+00 2.14 1.553901167e+00 1.553901167e+00 6.999352930e+00 6.999352930e+00 -2.610780895e-01 -2.610780895e-01 -3.099051256e-01 -3.099051256e-01 7.331244662e+00 7.331244662e+00 2.16 6.459885145e-01 6.459885145e-01 5.786191229e+00 5.786191229e+00 -9.004044630e-01 -9.004044630e-01 -9.626525490e-01 -9.626525490e-01 6.254385963e+00 6.254385963e+00 2.18 -2.092329487e-01 -2.092329487e-01 4.649124378e+00 4.649124378e+00 -1.464805109e+00 -1.464805109e+00 -1.522478875e+00 -1.522478875e+00 5.260193344e+00 5.260193344e+00 2.20 -1.021238038e+00 -1.021238038e+00 3.591504516e+00 3.591504516e+00 -1.974571369e+00 -1.974571369e+00 -2.012135703e+00 -2.012135703e+00 4.345438382e+00 4.345438382e+00 2.22 -1.763426733e+00 -1.763426733e+00 2.615783032e+00 2.615783032e+00 -2.439911009e+00 -2.439911009e+00 -2.456376551e+00 -2.456376551e+00 3.484644624e+00 3.484644624e+00 2.24 -2.394445975e+00 -2.394445975e+00 1.713677063e+00 1.713677063e+00 -2.862292050e+00 -2.862292050e+00 -2.864426818e+00 -2.864426818e+00 2.695926996e+00 2.695926996e+00 2.26 -2.915189274e+00 -2.915189274e+00 8.740070675e-01 8.740070675e-01 -3.255874313e+00 -3.255874313e+00 -3.247141004e+00 -3.247141004e+00 1.901546613e+00 1.901546613e+00 2.28 -3.375730238e+00 -3.375730238e+00 9.301752373e-02 9.301752373e-02 -3.629808710e+00 -3.629808710e+00 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