# 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 = TaW # 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 7.477734691e+02 7.477734691e+02 nan nan 0.76 nan nan nan nan nan nan 6.829977262e+02 6.829977262e+02 nan nan 0.78 nan nan nan nan nan nan 6.231219578e+02 6.231219578e+02 nan nan 0.80 nan nan nan nan nan nan 5.683548302e+02 5.683548302e+02 nan nan 0.82 nan nan nan nan nan nan 5.175761022e+02 5.175761022e+02 nan nan 0.84 nan nan nan nan 4.706329461e+02 4.706329461e+02 4.712787979e+02 4.712787979e+02 nan nan 0.86 nan nan nan nan 4.292604655e+02 4.292604655e+02 4.289009161e+02 4.289009161e+02 nan nan 0.88 nan nan nan nan 3.919791120e+02 3.919791120e+02 3.909551446e+02 3.909551446e+02 nan nan 0.90 nan nan nan nan 3.582698986e+02 3.582698986e+02 3.568533555e+02 3.568533555e+02 nan nan 0.92 nan nan nan nan 3.266629005e+02 3.266629005e+02 3.250332336e+02 3.250332336e+02 nan nan 0.94 5.043059117e+02 5.043059117e+02 nan nan 2.972142655e+02 2.972142655e+02 2.955546794e+02 2.955546794e+02 nan nan 0.96 4.623436506e+02 4.623436506e+02 nan nan 2.702395469e+02 2.702395469e+02 2.690429865e+02 2.690429865e+02 nan nan 0.98 4.246901936e+02 4.246901936e+02 nan nan 2.461673517e+02 2.461673517e+02 2.455392286e+02 2.455392286e+02 nan nan 1.00 3.898396795e+02 3.898396795e+02 nan nan 2.245868144e+02 2.245868144e+02 2.243361027e+02 2.243361027e+02 nan nan 1.02 3.574420820e+02 3.574420820e+02 nan nan 2.053998887e+02 2.053998887e+02 2.058084053e+02 2.058084053e+02 nan nan 1.04 3.275294384e+02 3.275294384e+02 nan nan 1.881560272e+02 1.881560272e+02 1.893685371e+02 1.893685371e+02 nan nan 1.06 3.000852464e+02 3.000852464e+02 nan nan 1.728054870e+02 1.728054870e+02 1.743217937e+02 1.743217937e+02 nan nan 1.08 2.749321614e+02 2.749321614e+02 3.879458590e+02 3.879458590e+02 1.593426787e+02 1.593426787e+02 1.604453991e+02 1.604453991e+02 4.249520523e+02 4.249520523e+02 1.10 2.521520711e+02 2.521520711e+02 3.603990930e+02 3.603990930e+02 1.472812748e+02 1.472812748e+02 1.480775660e+02 1.480775660e+02 3.883098576e+02 3.883098576e+02 1.12 2.315686697e+02 2.315686697e+02 3.341884481e+02 3.341884481e+02 1.361544587e+02 1.361544587e+02 1.368544884e+02 1.368544884e+02 3.563136004e+02 3.563136004e+02 1.14 2.127915909e+02 2.127915909e+02 3.100525173e+02 3.100525173e+02 1.262519776e+02 1.262519776e+02 1.270164935e+02 1.270164935e+02 3.293483123e+02 3.293483123e+02 1.16 1.958718552e+02 1.958718552e+02 2.876459345e+02 2.876459345e+02 1.173152546e+02 1.173152546e+02 1.179290480e+02 1.179290480e+02 3.059622702e+02 3.059622702e+02 1.18 1.805626911e+02 1.805626911e+02 2.670340936e+02 2.670340936e+02 1.092896765e+02 1.092896765e+02 1.101640729e+02 1.101640729e+02 2.849627314e+02 2.849627314e+02 1.20 1.666394590e+02 1.666394590e+02 2.477549805e+02 2.477549805e+02 1.018431091e+02 1.018431091e+02 1.028270903e+02 1.028270903e+02 2.641444530e+02 2.641444530e+02 1.22 1.542178588e+02 1.542178588e+02 2.296258226e+02 2.296258226e+02 9.480232889e+01 9.480232889e+01 9.600573898e+01 9.600573898e+01 2.456093379e+02 2.456093379e+02 1.24 1.431631024e+02 1.431631024e+02 2.125599549e+02 2.125599549e+02 8.813822255e+01 8.813822255e+01 8.942931798e+01 8.942931798e+01 2.277321198e+02 2.277321198e+02 1.26 1.330840397e+02 1.330840397e+02 1.964526443e+02 1.964526443e+02 8.177451379e+01 8.177451379e+01 8.264224679e+01 8.264224679e+01 2.112354208e+02 2.112354208e+02 1.28 1.234274149e+02 1.234274149e+02 1.814197968e+02 1.814197968e+02 7.573202452e+01 7.573202452e+01 7.644491505e+01 7.644491505e+01 1.965361448e+02 1.965361448e+02 1.30 1.145311229e+02 1.145311229e+02 1.677794682e+02 1.677794682e+02 7.020937849e+01 7.020937849e+01 7.069762303e+01 7.069762303e+01 1.841367653e+02 1.841367653e+02 1.32 1.065387638e+02 1.065387638e+02 1.554093645e+02 1.554093645e+02 6.518997680e+01 6.518997680e+01 6.531223791e+01 6.531223791e+01 1.736280577e+02 1.736280577e+02 1.34 9.931276502e+01 9.931276502e+01 1.441394612e+02 1.441394612e+02 6.059678735e+01 6.059678735e+01 6.036866621e+01 6.036866621e+01 1.627569423e+02 1.627569423e+02 1.36 9.264666317e+01 9.264666317e+01 1.336549423e+02 1.336549423e+02 5.622601789e+01 5.622601789e+01 5.584764801e+01 5.584764801e+01 1.515375185e+02 1.515375185e+02 1.38 8.639179464e+01 8.639179464e+01 1.240461394e+02 1.240461394e+02 5.214772552e+01 5.214772552e+01 5.186097359e+01 5.186097359e+01 1.412905419e+02 1.412905419e+02 1.40 8.051218143e+01 8.051218143e+01 1.153676604e+02 1.153676604e+02 4.837313211e+01 4.837313211e+01 4.805707788e+01 4.805707788e+01 1.317368169e+02 1.317368169e+02 1.42 7.493984888e+01 7.493984888e+01 1.073428412e+02 1.073428412e+02 4.475047973e+01 4.475047973e+01 4.420310392e+01 4.420310392e+01 1.224935168e+02 1.224935168e+02 1.44 6.965251054e+01 6.965251054e+01 9.983171126e+01 9.983171126e+01 4.126520582e+01 4.126520582e+01 4.087346307e+01 4.087346307e+01 1.134373103e+02 1.134373103e+02 1.46 6.464264753e+01 6.464264753e+01 9.288559024e+01 9.288559024e+01 3.796792635e+01 3.796792635e+01 3.777678565e+01 3.777678565e+01 1.060720098e+02 1.060720098e+02 1.48 5.996363518e+01 5.996363518e+01 8.661921135e+01 8.661921135e+01 3.495981143e+01 3.495981143e+01 3.489552691e+01 3.489552691e+01 9.854584039e+01 9.854584039e+01 1.50 5.573405792e+01 5.573405792e+01 8.091034654e+01 8.091034654e+01 3.222141921e+01 3.222141921e+01 3.223598059e+01 3.223598059e+01 9.138860419e+01 9.138860419e+01 1.52 5.198343554e+01 5.198343554e+01 7.555106250e+01 7.555106250e+01 2.967196839e+01 2.967196839e+01 2.981952221e+01 2.981952221e+01 8.458472559e+01 8.458472559e+01 1.54 4.864580874e+01 4.864580874e+01 7.044671524e+01 7.044671524e+01 2.728125254e+01 2.728125254e+01 2.758235245e+01 2.758235245e+01 7.905267905e+01 7.905267905e+01 1.56 4.556266620e+01 4.556266620e+01 6.569754690e+01 6.569754690e+01 2.509865748e+01 2.509865748e+01 2.541584790e+01 2.541584790e+01 7.379535089e+01 7.379535089e+01 1.58 4.271109277e+01 4.271109277e+01 6.134722173e+01 6.134722173e+01 2.313876915e+01 2.313876915e+01 2.342077932e+01 2.342077932e+01 6.897759354e+01 6.897759354e+01 1.60 4.013554106e+01 4.013554106e+01 5.733361519e+01 5.733361519e+01 2.135538964e+01 2.135538964e+01 2.167724136e+01 2.167724136e+01 6.432439511e+01 6.432439511e+01 1.62 3.771931246e+01 3.771931246e+01 5.358179622e+01 5.358179622e+01 1.970382423e+01 1.970382423e+01 2.010577583e+01 2.010577583e+01 5.913341515e+01 5.913341515e+01 1.64 3.536372417e+01 3.536372417e+01 5.007605417e+01 5.007605417e+01 1.816575738e+01 1.816575738e+01 1.862544800e+01 1.862544800e+01 5.465669361e+01 5.465669361e+01 1.66 3.313645338e+01 3.313645338e+01 4.686128844e+01 4.686128844e+01 1.675945697e+01 1.675945697e+01 1.722187325e+01 1.722187325e+01 5.117277168e+01 5.117277168e+01 1.68 3.100887454e+01 3.100887454e+01 4.393827815e+01 4.393827815e+01 1.549474572e+01 1.549474572e+01 1.593109832e+01 1.593109832e+01 4.785769952e+01 4.785769952e+01 1.70 2.896645382e+01 2.896645382e+01 4.121133583e+01 4.121133583e+01 1.432292007e+01 1.432292007e+01 1.476947022e+01 1.476947022e+01 4.501814954e+01 4.501814954e+01 1.72 2.691706400e+01 2.691706400e+01 3.849148702e+01 3.849148702e+01 1.315271117e+01 1.315271117e+01 1.358205725e+01 1.358205725e+01 4.256093741e+01 4.256093741e+01 1.74 2.468444115e+01 2.468444115e+01 3.551583991e+01 3.551583991e+01 1.185771459e+01 1.185771459e+01 1.227634935e+01 1.227634935e+01 3.987506893e+01 3.987506893e+01 1.76 2.256831859e+01 2.256831859e+01 3.267029276e+01 3.267029276e+01 1.062281655e+01 1.062281655e+01 1.108842894e+01 1.108842894e+01 3.705395519e+01 3.705395519e+01 1.78 2.059694304e+01 2.059694304e+01 3.000203663e+01 3.000203663e+01 9.467044293e+00 9.467044293e+00 9.987088074e+00 9.987088074e+00 3.439978637e+01 3.439978637e+01 1.80 1.872472617e+01 1.872472617e+01 2.751502061e+01 2.751502061e+01 8.397657331e+00 8.397657331e+00 8.911684707e+00 8.911684707e+00 3.218695715e+01 3.218695715e+01 1.82 1.691558769e+01 1.691558769e+01 2.522657780e+01 2.522657780e+01 7.419112303e+00 7.419112303e+00 7.880455181e+00 7.880455181e+00 2.988586721e+01 2.988586721e+01 1.84 1.516124182e+01 1.516124182e+01 2.310309966e+01 2.310309966e+01 6.514426976e+00 6.514426976e+00 6.914496644e+00 6.914496644e+00 2.754671115e+01 2.754671115e+01 1.86 1.347139884e+01 1.347139884e+01 2.111991889e+01 2.111991889e+01 5.682242972e+00 5.682242972e+00 5.917737138e+00 5.917737138e+00 2.516953009e+01 2.516953009e+01 1.88 1.185861434e+01 1.185861434e+01 1.933788116e+01 1.933788116e+01 4.857371983e+00 4.857371983e+00 5.067027005e+00 5.067027005e+00 2.278456457e+01 2.278456457e+01 1.90 1.032223448e+01 1.032223448e+01 1.775762771e+01 1.775762771e+01 4.152780348e+00 4.152780348e+00 4.276964451e+00 4.276964451e+00 2.051532308e+01 2.051532308e+01 1.92 8.877994714e+00 8.877994714e+00 1.634797909e+01 1.634797909e+01 3.536823057e+00 3.536823057e+00 3.493995614e+00 3.493995614e+00 1.837795609e+01 1.837795609e+01 1.94 7.533605538e+00 7.533605538e+00 1.504763519e+01 1.504763519e+01 2.979193339e+00 2.979193339e+00 2.762923557e+00 2.762923557e+00 1.639929123e+01 1.639929123e+01 1.96 6.281320732e+00 6.281320732e+00 1.377273705e+01 1.377273705e+01 2.455008415e+00 2.455008415e+00 2.079276123e+00 2.079276123e+00 1.462286851e+01 1.462286851e+01 1.98 5.110356024e+00 5.110356024e+00 1.248291313e+01 1.248291313e+01 1.944057948e+00 1.944057948e+00 1.505500351e+00 1.505500351e+00 1.315735367e+01 1.315735367e+01 2.00 4.023294978e+00 4.023294978e+00 1.114879153e+01 1.114879153e+01 1.420734390e+00 1.420734390e+00 9.692022948e-01 9.692022948e-01 1.171507420e+01 1.171507420e+01 2.02 3.025277492e+00 3.025277492e+00 9.857058431e+00 9.857058431e+00 8.902555971e-01 8.902555971e-01 4.523432492e-01 4.523432492e-01 1.031354162e+01 1.031354162e+01 2.04 2.115950893e+00 2.115950893e+00 8.618073899e+00 8.618073899e+00 3.902923702e-01 3.902923702e-01 -9.630285104e-03 -9.630285104e-03 9.031116125e+00 9.031116125e+00 2.06 1.294378060e+00 1.294378060e+00 7.465680073e+00 7.465680073e+00 -2.930225239e-02 -2.930225239e-02 -3.785741663e-01 -3.785741663e-01 7.909015533e+00 7.909015533e+00 2.08 5.657304715e-01 5.657304715e-01 6.419827308e+00 6.419827308e+00 -3.717105709e-01 -3.717105709e-01 -6.777842947e-01 -6.777842947e-01 6.952443494e+00 6.952443494e+00 2.10 -8.348081067e-02 -8.348081067e-02 5.454247455e+00 5.454247455e+00 -7.201794432e-01 -7.201794432e-01 -9.779174702e-01 -9.779174702e-01 6.143859966e+00 6.143859966e+00 2.12 -6.466183676e-01 -6.466183676e-01 4.551703516e+00 4.551703516e+00 -1.176564733e+00 -1.176564733e+00 -1.316874298e+00 -1.316874298e+00 5.413888432e+00 5.413888432e+00 2.14 -1.141820132e+00 -1.141820132e+00 3.688855214e+00 3.688855214e+00 -1.695436942e+00 -1.695436942e+00 -1.774520448e+00 -1.774520448e+00 4.627171709e+00 4.627171709e+00 2.16 -1.716368014e+00 -1.716368014e+00 2.855710405e+00 2.855710405e+00 -2.159308470e+00 -2.159308470e+00 -2.231632382e+00 -2.231632382e+00 3.834526109e+00 3.834526109e+00 2.18 -2.150251328e+00 -2.150251328e+00 2.135075656e+00 2.135075656e+00 -2.527891996e+00 -2.527891996e+00 -2.578334900e+00 -2.578334900e+00 3.165421810e+00 3.165421810e+00 2.20 -2.624719115e+00 -2.624719115e+00 1.343250357e+00 1.343250357e+00 -2.912251146e+00 -2.912251146e+00 -2.937169113e+00 -2.937169113e+00 2.458871240e+00 2.458871240e+00 2.22 -3.058090662e+00 -3.058090662e+00 6.106778604e-01 6.106778604e-01 -3.257979700e+00 -3.257979700e+00 -3.259547627e+00 -3.259547627e+00 1.833178960e+00 1.833178960e+00 2.24 -3.435113529e+00 -3.435113529e+00 -4.069051932e-02 -4.069051932e-02 -3.560591431e+00 -3.560591431e+00 -3.547440159e+00 -3.547440159e+00 1.364438304e+00 1.364438304e+00 2.26 -3.749581316e+00 -3.749581316e+00 -5.942356306e-01 -5.942356306e-01 -3.820112377e+00 -3.820112377e+00 -3.797496595e+00 -3.797496595e+00 9.462668070e-01 9.462668070e-01 2.28 -3.991862057e+00 -3.991862057e+00 -1.054913467e+00 -1.054913467e+00 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