# 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 = TaZr # 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 5.072788648e+02 5.072788648e+02 nan nan 0.76 nan nan nan nan nan nan 4.557388849e+02 4.557388849e+02 nan nan 0.78 nan nan nan nan nan nan 4.085972914e+02 4.085972914e+02 nan nan 0.80 nan nan nan nan nan nan 3.653576130e+02 3.653576130e+02 nan nan 0.82 nan nan nan nan nan nan 3.256884183e+02 3.256884183e+02 nan nan 0.84 nan nan nan nan 2.905945059e+02 2.905945059e+02 2.893703961e+02 2.893703961e+02 nan nan 0.86 nan nan nan nan 2.578699426e+02 2.578699426e+02 2.571069218e+02 2.571069218e+02 nan nan 0.88 nan nan nan nan 2.279629727e+02 2.279629727e+02 2.281147325e+02 2.281147325e+02 nan nan 0.90 nan nan nan nan 2.020007527e+02 2.020007527e+02 2.023332347e+02 2.023332347e+02 nan nan 0.92 nan nan nan nan 1.789796380e+02 1.789796380e+02 1.791288349e+02 1.791288349e+02 nan nan 0.94 3.308544570e+02 3.308544570e+02 nan nan 1.579934237e+02 1.579934237e+02 1.584612845e+02 1.584612845e+02 nan nan 0.96 2.989399152e+02 2.989399152e+02 nan nan 1.395392453e+02 1.395392453e+02 1.402991744e+02 1.402991744e+02 nan nan 0.98 2.704026145e+02 2.704026145e+02 nan nan 1.238338518e+02 1.238338518e+02 1.242710468e+02 1.242710468e+02 nan nan 1.00 2.437073370e+02 2.437073370e+02 nan nan 1.101831893e+02 1.101831893e+02 1.103052905e+02 1.103052905e+02 nan nan 1.02 2.188997227e+02 2.188997227e+02 nan nan 9.800299840e+01 9.800299840e+01 9.831426841e+01 9.831426841e+01 nan nan 1.04 1.964679251e+02 1.964679251e+02 nan nan 8.747578869e+01 8.747578869e+01 8.759615725e+01 8.759615725e+01 nan nan 1.06 1.759169049e+02 1.759169049e+02 nan nan 7.849166768e+01 7.849166768e+01 7.825298103e+01 7.825298103e+01 nan nan 1.08 1.573235706e+02 1.573235706e+02 2.589368951e+02 2.589368951e+02 7.094156495e+01 7.094156495e+01 7.041897545e+01 7.041897545e+01 3.009600533e+02 3.009600533e+02 1.10 1.405386213e+02 1.405386213e+02 2.383474026e+02 2.383474026e+02 6.402773457e+01 6.402773457e+01 6.359592790e+01 6.359592790e+01 2.727056581e+02 2.727056581e+02 1.12 1.258821823e+02 1.258821823e+02 2.190133387e+02 2.190133387e+02 5.781325113e+01 5.781325113e+01 5.745944129e+01 5.745944129e+01 2.479290328e+02 2.479290328e+02 1.14 1.132498745e+02 1.132498745e+02 2.006052189e+02 2.006052189e+02 5.213273346e+01 5.213273346e+01 5.188688071e+01 5.188688071e+01 2.269100920e+02 2.269100920e+02 1.16 1.017252164e+02 1.017252164e+02 1.841007876e+02 1.841007876e+02 4.746904286e+01 4.746904286e+01 4.722681815e+01 4.722681815e+01 2.089461501e+02 2.089461501e+02 1.18 9.148322545e+01 9.148322545e+01 1.694920764e+02 1.694920764e+02 4.366730535e+01 4.366730535e+01 4.324226278e+01 4.324226278e+01 1.933019223e+02 1.933019223e+02 1.20 8.256496514e+01 8.256496514e+01 1.552729692e+02 1.552729692e+02 3.991518185e+01 3.991518185e+01 3.958355661e+01 3.958355661e+01 1.787995597e+02 1.787995597e+02 1.22 7.496735507e+01 7.496735507e+01 1.417461278e+02 1.417461278e+02 3.633610319e+01 3.633610319e+01 3.618709478e+01 3.618709478e+01 1.655226355e+02 1.655226355e+02 1.24 6.829781333e+01 6.829781333e+01 1.292866070e+02 1.292866070e+02 3.309686587e+01 3.309686587e+01 3.298576152e+01 3.298576152e+01 1.530333379e+02 1.530333379e+02 1.26 6.198627500e+01 6.198627500e+01 1.176697643e+02 1.176697643e+02 3.005057618e+01 3.005057618e+01 3.004266319e+01 3.004266319e+01 1.412580357e+02 1.412580357e+02 1.28 5.609571674e+01 5.609571674e+01 1.066714146e+02 1.066714146e+02 2.706804408e+01 2.706804408e+01 2.717190890e+01 2.717190890e+01 1.305832068e+02 1.305832068e+02 1.30 5.075410664e+01 5.075410664e+01 9.690719250e+01 9.690719250e+01 2.448950720e+01 2.448950720e+01 2.461238363e+01 2.461238363e+01 1.205417378e+02 1.205417378e+02 1.32 4.620374868e+01 4.620374868e+01 8.825394216e+01 8.825394216e+01 2.218477007e+01 2.218477007e+01 2.234408547e+01 2.234408547e+01 1.110624748e+02 1.110624748e+02 1.34 4.261531105e+01 4.261531105e+01 8.058365956e+01 8.058365956e+01 2.020352873e+01 2.020352873e+01 2.037404744e+01 2.037404744e+01 1.022116383e+02 1.022116383e+02 1.36 3.936859864e+01 3.936859864e+01 7.354223160e+01 7.354223160e+01 1.837506249e+01 1.837506249e+01 1.846090617e+01 1.846090617e+01 9.388993356e+01 9.388993356e+01 1.38 3.612615666e+01 3.612615666e+01 6.726585071e+01 6.726585071e+01 1.674489014e+01 1.674489014e+01 1.674550132e+01 1.674550132e+01 8.600609534e+01 8.600609534e+01 1.40 3.315050803e+01 3.315050803e+01 6.156277407e+01 6.156277407e+01 1.519313177e+01 1.519313177e+01 1.519002176e+01 1.519002176e+01 7.870953347e+01 7.870953347e+01 1.42 3.049677887e+01 3.049677887e+01 5.611089076e+01 5.611089076e+01 1.354581485e+01 1.354581485e+01 1.351801411e+01 1.351801411e+01 7.210220482e+01 7.210220482e+01 1.44 2.804393043e+01 2.804393043e+01 5.106762834e+01 5.106762834e+01 1.197062311e+01 1.197062311e+01 1.193347622e+01 1.193347622e+01 6.614081979e+01 6.614081979e+01 1.46 2.574439688e+01 2.574439688e+01 4.644074801e+01 4.644074801e+01 1.048305954e+01 1.048305954e+01 1.052174082e+01 1.052174082e+01 6.057677818e+01 6.057677818e+01 1.48 2.375534224e+01 2.375534224e+01 4.244008825e+01 4.244008825e+01 9.213313593e+00 9.213313593e+00 9.297595463e+00 9.297595463e+00 5.542893619e+01 5.542893619e+01 1.50 2.206079384e+01 2.206079384e+01 3.889263241e+01 3.889263241e+01 8.103915754e+00 8.103915754e+00 8.204098598e+00 8.204098598e+00 5.070490632e+01 5.070490632e+01 1.52 2.024921914e+01 2.024921914e+01 3.543380910e+01 3.543380910e+01 6.988669356e+00 6.988669356e+00 7.182358385e+00 7.182358385e+00 4.655152093e+01 4.655152093e+01 1.54 1.861103111e+01 1.861103111e+01 3.224342186e+01 3.224342186e+01 5.962443915e+00 5.962443915e+00 6.257934006e+00 6.257934006e+00 4.283420967e+01 4.283420967e+01 1.56 1.714687764e+01 1.714687764e+01 2.946031208e+01 2.946031208e+01 5.100291414e+00 5.100291414e+00 5.398058130e+00 5.398058130e+00 3.945156411e+01 3.945156411e+01 1.58 1.579737079e+01 1.579737079e+01 2.707979529e+01 2.707979529e+01 4.404441964e+00 4.404441964e+00 4.681911703e+00 4.681911703e+00 3.624664779e+01 3.624664779e+01 1.60 1.451352313e+01 1.451352313e+01 2.499367427e+01 2.499367427e+01 3.819969499e+00 3.819969499e+00 4.072066669e+00 4.072066669e+00 3.325112225e+01 3.325112225e+01 1.62 1.326059678e+01 1.326059678e+01 2.316985624e+01 2.316985624e+01 3.322470766e+00 3.322470766e+00 3.508261994e+00 3.508261994e+00 3.051434933e+01 3.051434933e+01 1.64 1.197265899e+01 1.197265899e+01 2.148901268e+01 2.148901268e+01 2.849251366e+00 2.849251366e+00 2.951603099e+00 2.951603099e+00 2.802695598e+01 2.802695598e+01 1.66 1.075608063e+01 1.075608063e+01 1.991144942e+01 1.991144942e+01 2.387909839e+00 2.387909839e+00 2.429854345e+00 2.429854345e+00 2.569645775e+01 2.569645775e+01 1.68 9.618000146e+00 9.618000146e+00 1.847998817e+01 1.847998817e+01 1.966188579e+00 1.966188579e+00 1.994964359e+00 1.994964359e+00 2.358970046e+01 2.358970046e+01 1.70 8.572950817e+00 8.572950817e+00 1.721173979e+01 1.721173979e+01 1.602200096e+00 1.602200096e+00 1.652486740e+00 1.652486740e+00 2.171682976e+01 2.171682976e+01 1.72 7.540027779e+00 7.540027779e+00 1.608852343e+01 1.608852343e+01 1.290219738e+00 1.290219738e+00 1.371325967e+00 1.371325967e+00 2.004719512e+01 2.004719512e+01 1.74 6.577871711e+00 6.577871711e+00 1.503152721e+01 1.503152721e+01 9.923898213e-01 9.923898213e-01 1.111640152e+00 1.111640152e+00 1.856415157e+01 1.856415157e+01 1.76 5.843616886e+00 5.843616886e+00 1.399275732e+01 1.399275732e+01 6.894477334e-01 6.894477334e-01 8.312264157e-01 8.312264157e-01 1.726045586e+01 1.726045586e+01 1.78 5.344165899e+00 5.344165899e+00 1.306722245e+01 1.306722245e+01 4.328697002e-01 4.328697002e-01 5.755466603e-01 5.755466603e-01 1.604352650e+01 1.604352650e+01 1.80 4.925253427e+00 4.925253427e+00 1.228104366e+01 1.228104366e+01 2.350471614e-01 2.350471614e-01 3.488015197e-01 3.488015197e-01 1.485624265e+01 1.485624265e+01 1.82 4.481841981e+00 4.481841981e+00 1.144131539e+01 1.144131539e+01 -8.274501966e-02 -8.274501966e-02 -5.209480715e-04 -5.209480714e-04 1.385166751e+01 1.385166751e+01 1.84 4.046648733e+00 4.046648733e+00 1.060313744e+01 1.060313744e+01 -4.600633551e-01 -4.600633551e-01 -3.564291535e-01 -3.564291535e-01 1.304050004e+01 1.304050004e+01 1.86 3.660455685e+00 3.660455685e+00 9.769811062e+00 9.769811062e+00 -7.943719584e-01 -7.943719584e-01 -6.464729795e-01 -6.464729795e-01 1.228868068e+01 1.228868068e+01 1.88 3.271097848e+00 3.271097848e+00 9.039579472e+00 9.039579472e+00 -1.072174847e+00 -1.072174847e+00 -8.843192405e-01 -8.843192405e-01 1.155691885e+01 1.155691885e+01 1.90 2.904536582e+00 2.904536582e+00 8.404949823e+00 8.404949823e+00 -1.286862683e+00 -1.286862683e+00 -1.096618265e+00 -1.096618265e+00 1.082960041e+01 1.082960041e+01 1.92 2.565674151e+00 2.565674151e+00 7.862069991e+00 7.862069991e+00 -1.446214952e+00 -1.446214952e+00 -1.267055510e+00 -1.267055510e+00 1.010851681e+01 1.010851681e+01 1.94 2.257997586e+00 2.257997586e+00 7.375013165e+00 7.375013165e+00 -1.571074426e+00 -1.571074426e+00 -1.420322353e+00 -1.420322353e+00 9.423933043e+00 9.423933043e+00 1.96 1.974723949e+00 1.974723949e+00 6.877765853e+00 6.877765853e+00 -1.691236832e+00 -1.691236832e+00 -1.654036363e+00 -1.654036363e+00 8.817720317e+00 8.817720317e+00 1.98 1.677858440e+00 1.677858440e+00 6.289691401e+00 6.289691401e+00 -1.872957101e+00 -1.872957101e+00 -1.890074292e+00 -1.890074292e+00 8.337680311e+00 8.337680311e+00 2.00 1.343960767e+00 1.343960767e+00 5.560063829e+00 5.560063829e+00 -2.190327628e+00 -2.190327628e+00 -2.179553130e+00 -2.179553130e+00 7.902074044e+00 7.902074044e+00 2.02 1.017621187e+00 1.017621187e+00 4.858743112e+00 4.858743112e+00 -2.516637033e+00 -2.516637033e+00 -2.470011223e+00 -2.470011223e+00 7.461033566e+00 7.461033566e+00 2.04 7.538647844e-01 7.538647844e-01 4.304591654e+00 4.304591654e+00 -2.775580543e+00 -2.775580543e+00 -2.706831879e+00 -2.706831879e+00 7.055480434e+00 7.055480434e+00 2.06 5.122083901e-01 5.122083901e-01 3.926228312e+00 3.926228312e+00 -2.942482896e+00 -2.942482896e+00 -2.877014574e+00 -2.877014574e+00 6.647846181e+00 6.647846181e+00 2.08 1.117494360e-01 1.117494360e-01 3.646648728e+00 3.646648728e+00 -3.050855547e+00 -3.050855547e+00 -3.002454241e+00 -3.002454241e+00 6.228869370e+00 6.228869370e+00 2.10 -2.741520520e-01 -2.741520520e-01 3.437126746e+00 3.437126746e+00 -3.124831832e+00 -3.124831832e+00 -3.105258417e+00 -3.105258417e+00 5.794075144e+00 5.794075144e+00 2.12 -6.013765701e-01 -6.013765701e-01 3.229344994e+00 3.229344994e+00 -3.198164437e+00 -3.198164437e+00 -3.202487424e+00 -3.202487424e+00 5.357833552e+00 5.357833552e+00 2.14 -8.813449109e-01 -8.813449109e-01 2.962546523e+00 2.962546523e+00 -3.301840857e+00 -3.301840857e+00 -3.309568597e+00 -3.309568597e+00 4.861011961e+00 4.861011961e+00 2.16 -1.135224735e+00 -1.135224735e+00 2.637716458e+00 2.637716458e+00 -3.435635274e+00 -3.435635274e+00 -3.428948632e+00 -3.428948632e+00 4.284735185e+00 4.284735185e+00 2.18 -1.381788121e+00 -1.381788121e+00 2.282918306e+00 2.282918306e+00 -3.579546817e+00 -3.579546817e+00 -3.550894809e+00 -3.550894809e+00 3.680717197e+00 3.680717197e+00 2.20 -1.636621878e+00 -1.636621878e+00 1.934118050e+00 1.934118050e+00 -3.709553807e+00 -3.709553807e+00 -3.664899624e+00 -3.664899624e+00 3.102711111e+00 3.102711111e+00 2.22 -1.962821532e+00 -1.962821532e+00 1.606192359e+00 1.606192359e+00 -3.825432158e+00 -3.825432158e+00 -3.773385302e+00 -3.773385302e+00 2.625105399e+00 2.625105399e+00 2.24 -2.344532141e+00 -2.344532141e+00 1.294204014e+00 1.294204014e+00 -3.934418374e+00 -3.934418374e+00 -3.877817523e+00 -3.877817523e+00 2.351490219e+00 2.351490219e+00 2.26 -2.708028238e+00 -2.708028238e+00 9.929933916e-01 9.929933916e-01 -4.042656100e+00 -4.042656100e+00 -3.983179354e+00 -3.983179354e+00 2.120011588e+00 2.120011588e+00 2.28 -3.013252307e+00 -3.013252307e+00 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