# 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 = WZr # 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 5.315223040e+02 5.315223040e+02 nan nan 0.76 nan nan nan nan nan nan 4.812181590e+02 4.812181590e+02 nan nan 0.78 nan nan nan nan nan nan 4.367268965e+02 4.367268965e+02 nan nan 0.80 nan nan nan nan nan nan 3.973242498e+02 3.973242498e+02 nan nan 0.82 nan nan nan nan nan nan 3.624312602e+02 3.624312602e+02 nan nan 0.84 nan nan nan nan 3.335775581e+02 3.335775581e+02 3.318758519e+02 3.318758519e+02 nan nan 0.86 nan nan nan nan 3.063929598e+02 3.063929598e+02 3.045144592e+02 3.045144592e+02 nan nan 0.88 nan nan nan nan 2.808940342e+02 2.808940342e+02 2.795346205e+02 2.795346205e+02 nan nan 0.90 nan nan nan nan 2.576675201e+02 2.576675201e+02 2.571624812e+02 2.571624812e+02 nan nan 0.92 nan nan nan nan 2.364493821e+02 2.364493821e+02 2.367783482e+02 2.367783482e+02 nan nan 0.94 3.721622331e+02 3.721622331e+02 nan nan 2.172755882e+02 2.172755882e+02 2.174483300e+02 2.174483300e+02 nan nan 0.96 3.451885813e+02 3.451885813e+02 nan nan 1.996791894e+02 1.996791894e+02 2.002431672e+02 2.002431672e+02 nan nan 0.98 3.200790663e+02 3.200790663e+02 nan nan 1.840454310e+02 1.840454310e+02 1.849295578e+02 1.849295578e+02 nan nan 1.00 2.968474195e+02 2.968474195e+02 nan nan 1.702634686e+02 1.702634686e+02 1.711647315e+02 1.711647315e+02 nan nan 1.02 2.751635363e+02 2.751635363e+02 nan nan 1.579115252e+02 1.579115252e+02 1.588745465e+02 1.588745465e+02 nan nan 1.04 2.553924171e+02 2.553924171e+02 nan nan 1.471123883e+02 1.471123883e+02 1.477939465e+02 1.477939465e+02 nan nan 1.06 2.373031806e+02 2.373031806e+02 nan nan 1.374603681e+02 1.374603681e+02 1.380768599e+02 1.380768599e+02 nan nan 1.08 2.208776741e+02 2.208776741e+02 3.130849814e+02 3.130849814e+02 1.287587658e+02 1.287587658e+02 1.290917815e+02 1.290917815e+02 3.391905240e+02 3.391905240e+02 1.10 2.061258170e+02 2.061258170e+02 2.935854934e+02 2.935854934e+02 1.207612948e+02 1.207612948e+02 1.209665670e+02 1.209665670e+02 3.170055424e+02 3.170055424e+02 1.12 1.925502842e+02 1.925502842e+02 2.763242275e+02 2.763242275e+02 1.138769348e+02 1.138769348e+02 1.136644660e+02 1.136644660e+02 2.968212359e+02 2.968212359e+02 1.14 1.806154463e+02 1.806154463e+02 2.593321403e+02 2.593321403e+02 1.069663701e+02 1.069663701e+02 1.067234828e+02 1.067234828e+02 2.777632014e+02 2.777632014e+02 1.16 1.693830041e+02 1.693830041e+02 2.426500576e+02 2.426500576e+02 1.000316969e+02 1.000316969e+02 1.001428174e+02 1.001428174e+02 2.608790154e+02 2.608790154e+02 1.18 1.592274286e+02 1.592274286e+02 2.275919253e+02 2.275919253e+02 9.383103123e+01 9.383103123e+01 9.412235565e+01 9.412235565e+01 2.457347157e+02 2.457347157e+02 1.20 1.501195297e+02 1.501195297e+02 2.135479781e+02 2.135479781e+02 8.801577364e+01 8.801577364e+01 8.824334443e+01 8.824334443e+01 2.316706301e+02 2.316706301e+02 1.22 1.416367825e+02 1.416367825e+02 2.000913082e+02 2.000913082e+02 8.238163459e+01 8.238163459e+01 8.266631156e+01 8.266631156e+01 2.179723528e+02 2.179723528e+02 1.24 1.332673092e+02 1.332673092e+02 1.877836156e+02 1.877836156e+02 7.727416617e+01 7.727416617e+01 7.744466751e+01 7.744466751e+01 2.051062140e+02 2.051062140e+02 1.26 1.250615592e+02 1.250615592e+02 1.765149689e+02 1.765149689e+02 7.257606402e+01 7.257606402e+01 7.285413024e+01 7.285413024e+01 1.926603906e+02 1.926603906e+02 1.28 1.176031429e+02 1.176031429e+02 1.659984247e+02 1.659984247e+02 6.809595986e+01 6.809595986e+01 6.861931352e+01 6.861931352e+01 1.806868226e+02 1.806868226e+02 1.30 1.106503594e+02 1.106503594e+02 1.561596891e+02 1.561596891e+02 6.388921475e+01 6.388921475e+01 6.432538573e+01 6.432538573e+01 1.697778732e+02 1.697778732e+02 1.32 1.037418934e+02 1.037418934e+02 1.472580018e+02 1.472580018e+02 6.008072462e+01 6.008072462e+01 6.027854471e+01 6.027854471e+01 1.598149441e+02 1.598149441e+02 1.34 9.726876636e+01 9.726876636e+01 1.391457637e+02 1.391457637e+02 5.660963451e+01 5.660963451e+01 5.652065845e+01 5.652065845e+01 1.504584800e+02 1.504584800e+02 1.36 9.140962061e+01 9.140962061e+01 1.313535465e+02 1.313535465e+02 5.320640391e+01 5.320640391e+01 5.298496490e+01 5.298496490e+01 1.416103168e+02 1.416103168e+02 1.38 8.583386353e+01 8.583386353e+01 1.239929155e+02 1.239929155e+02 4.998829035e+01 4.998829035e+01 4.980319683e+01 4.980319683e+01 1.335603622e+02 1.335603622e+02 1.40 8.043401197e+01 8.043401197e+01 1.169265864e+02 1.169265864e+02 4.690788905e+01 4.690788905e+01 4.677714199e+01 4.677714199e+01 1.261018462e+02 1.261018462e+02 1.42 7.564818006e+01 7.564818006e+01 1.104285035e+02 1.104285035e+02 4.408855299e+01 4.408855299e+01 4.378587921e+01 4.378587921e+01 1.188246221e+02 1.188246221e+02 1.44 7.129119320e+01 7.129119320e+01 1.044698735e+02 1.044698735e+02 4.147743387e+01 4.147743387e+01 4.115907894e+01 4.115907894e+01 1.118416560e+02 1.118416560e+02 1.46 6.699875926e+01 6.699875926e+01 9.860641311e+01 9.860641311e+01 3.888004179e+01 3.888004179e+01 3.862806479e+01 3.862806479e+01 1.051317874e+02 1.051317874e+02 1.48 6.288732317e+01 6.288732317e+01 9.279290434e+01 9.279290434e+01 3.631204398e+01 3.631204398e+01 3.617196510e+01 3.617196510e+01 9.893483688e+01 9.893483688e+01 1.50 5.911756768e+01 5.911756768e+01 8.711216266e+01 8.711216266e+01 3.383047973e+01 3.383047973e+01 3.382743708e+01 3.382743708e+01 9.303223945e+01 9.303223945e+01 1.52 5.546686874e+01 5.546686874e+01 8.164043982e+01 8.164043982e+01 3.146301457e+01 3.146301457e+01 3.162108134e+01 3.162108134e+01 8.735393635e+01 8.735393635e+01 1.54 5.207863706e+01 5.207863706e+01 7.655841952e+01 7.655841952e+01 2.929453754e+01 2.929453754e+01 2.953425939e+01 2.953425939e+01 8.190600194e+01 8.190600194e+01 1.56 4.890387397e+01 4.890387397e+01 7.184031764e+01 7.184031764e+01 2.731148325e+01 2.731148325e+01 2.756244530e+01 2.756244530e+01 7.684207056e+01 7.684207056e+01 1.58 4.578967166e+01 4.578967166e+01 6.726504865e+01 6.726504865e+01 2.540428876e+01 2.540428876e+01 2.572515143e+01 2.572515143e+01 7.215449105e+01 7.215449105e+01 1.60 4.278648108e+01 4.278648108e+01 6.276162104e+01 6.276162104e+01 2.352815322e+01 2.352815322e+01 2.396343588e+01 2.396343588e+01 6.772097705e+01 6.772097705e+01 1.62 4.005279323e+01 4.005279323e+01 5.850998067e+01 5.850998067e+01 2.177060151e+01 2.177060151e+01 2.226633403e+01 2.226633403e+01 6.344102323e+01 6.344102323e+01 1.64 3.759205748e+01 3.759205748e+01 5.462957029e+01 5.462957029e+01 2.018145047e+01 2.018145047e+01 2.064992828e+01 2.064992828e+01 5.933376220e+01 5.933376220e+01 1.66 3.516873605e+01 3.516873605e+01 5.096664846e+01 5.096664846e+01 1.867471426e+01 1.867471426e+01 1.906905695e+01 1.906905695e+01 5.536491188e+01 5.536491188e+01 1.68 3.270914989e+01 3.270914989e+01 4.735588439e+01 4.735588439e+01 1.717918428e+01 1.717918428e+01 1.751584687e+01 1.751584687e+01 5.163083467e+01 5.163083467e+01 1.70 3.027788007e+01 3.027788007e+01 4.394954511e+01 4.394954511e+01 1.576840166e+01 1.576840166e+01 1.611493993e+01 1.611493993e+01 4.811886031e+01 4.811886031e+01 1.72 2.789184744e+01 2.789184744e+01 4.093921335e+01 4.093921335e+01 1.453421473e+01 1.453421473e+01 1.488449825e+01 1.488449825e+01 4.480133011e+01 4.480133011e+01 1.74 2.561625678e+01 2.561625678e+01 3.818613214e+01 3.818613214e+01 1.340953407e+01 1.340953407e+01 1.369837143e+01 1.369837143e+01 4.168024314e+01 4.168024314e+01 1.76 2.355540111e+01 2.355540111e+01 3.550940697e+01 3.550940697e+01 1.221561535e+01 1.221561535e+01 1.244440279e+01 1.244440279e+01 3.882679439e+01 3.882679439e+01 1.78 2.169269082e+01 2.169269082e+01 3.294824306e+01 3.294824306e+01 1.096391854e+01 1.096391854e+01 1.112888043e+01 1.112888043e+01 3.619697691e+01 3.619697691e+01 1.80 1.991404919e+01 1.991404919e+01 3.054203927e+01 3.054203927e+01 9.828262968e+00 9.828262968e+00 9.945797671e+00 9.945797671e+00 3.380891460e+01 3.380891460e+01 1.82 1.818534472e+01 1.818534472e+01 2.826660797e+01 2.826660797e+01 8.745401375e+00 8.745401375e+00 8.804387718e+00 8.804387718e+00 3.144558454e+01 3.144558454e+01 1.84 1.655686650e+01 1.655686650e+01 2.619159305e+01 2.619159305e+01 7.706230966e+00 7.706230966e+00 7.721259166e+00 7.721259166e+00 2.910143327e+01 2.910143327e+01 1.86 1.505404586e+01 1.505404586e+01 2.424989986e+01 2.424989986e+01 6.765203975e+00 6.765203975e+00 6.781279010e+00 6.781279010e+00 2.676315792e+01 2.676315792e+01 1.88 1.362674507e+01 1.362674507e+01 2.241070451e+01 2.241070451e+01 5.923836338e+00 5.923836338e+00 6.004267886e+00 6.004267886e+00 2.458708597e+01 2.458708597e+01 1.90 1.223275283e+01 1.223275283e+01 2.059035424e+01 2.059035424e+01 5.122253178e+00 5.122253178e+00 5.252475012e+00 5.252475012e+00 2.262281504e+01 2.262281504e+01 1.92 1.090869231e+01 1.090869231e+01 1.885309482e+01 1.885309482e+01 4.371160501e+00 4.371160501e+00 4.489953722e+00 4.489953722e+00 2.079201109e+01 2.079201109e+01 1.94 9.754430071e+00 9.754430071e+00 1.735618562e+01 1.735618562e+01 3.735903599e+00 3.735903599e+00 3.775667061e+00 3.775667061e+00 1.910423823e+01 1.910423823e+01 1.96 8.785858664e+00 8.785858664e+00 1.610657061e+01 1.610657061e+01 3.227050693e+00 3.227050693e+00 3.141895014e+00 3.141895014e+00 1.761335023e+01 1.761335023e+01 1.98 7.913212061e+00 7.913212061e+00 1.494943224e+01 1.494943224e+01 2.772314857e+00 2.772314857e+00 2.625930139e+00 2.625930139e+00 1.625924085e+01 1.625924085e+01 2.00 7.076580275e+00 7.076580275e+00 1.376648465e+01 1.376648465e+01 2.309080724e+00 2.309080724e+00 2.140534995e+00 2.140534995e+00 1.499355287e+01 1.499355287e+01 2.02 6.115273260e+00 6.115273260e+00 1.261143931e+01 1.261143931e+01 1.858126351e+00 1.858126351e+00 1.692770363e+00 1.692770363e+00 1.383848568e+01 1.383848568e+01 2.04 5.246734229e+00 5.246734229e+00 1.157170368e+01 1.157170368e+01 1.470506626e+00 1.470506626e+00 1.311793580e+00 1.311793580e+00 1.281525199e+01 1.281525199e+01 2.06 4.507978602e+00 4.507978602e+00 1.067154905e+01 1.067154905e+01 1.173737897e+00 1.173737897e+00 1.020143109e+00 1.020143109e+00 1.185009896e+01 1.185009896e+01 2.08 3.871201499e+00 3.871201499e+00 9.885240332e+00 9.885240332e+00 9.501709473e-01 9.501709473e-01 8.085327307e-01 8.085327307e-01 1.094053399e+01 1.094053399e+01 2.10 3.299891721e+00 3.299891721e+00 9.208959209e+00 9.208959209e+00 7.644348316e-01 7.644348316e-01 6.474918831e-01 6.474918831e-01 1.011101773e+01 1.011101773e+01 2.12 2.770208395e+00 2.770208395e+00 8.622684854e+00 8.622684854e+00 4.239250847e-01 4.239250847e-01 4.824045601e-01 4.824045601e-01 9.426946080e+00 9.426946080e+00 2.14 2.173723218e+00 2.173723218e+00 7.936568517e+00 7.936568517e+00 -1.701041686e-02 -1.701041686e-02 5.768311979e-02 5.768311979e-02 8.734382446e+00 8.734382446e+00 2.16 1.597678283e+00 1.597678283e+00 7.206073659e+00 7.206073659e+00 -4.381107064e-01 -4.381107064e-01 -3.691961579e-01 -3.691961579e-01 8.047598412e+00 8.047598412e+00 2.18 1.065232549e+00 1.065232549e+00 6.450143086e+00 6.450143086e+00 -8.402984791e-01 -8.402984791e-01 -7.670178513e-01 -7.670178513e-01 7.309074846e+00 7.309074846e+00 2.20 5.674189764e-01 5.674189764e-01 5.695772071e+00 5.695772071e+00 -1.231225570e+00 -1.231225570e+00 -1.157740325e+00 -1.157740325e+00 6.534462420e+00 6.534462420e+00 2.22 8.215982015e-02 8.215982015e-02 4.969323218e+00 4.969323218e+00 -1.606123342e+00 -1.606123342e+00 -1.536380215e+00 -1.536380215e+00 5.795945487e+00 5.795945487e+00 2.24 -3.951112132e-01 -3.951112132e-01 4.267516115e+00 4.267516115e+00 -1.972092494e+00 -1.972092494e+00 -1.913813788e+00 -1.913813788e+00 5.114239213e+00 5.114239213e+00 2.26 -8.674795073e-01 -8.674795073e-01 3.565829305e+00 3.565829305e+00 -2.350871564e+00 -2.350871564e+00 -2.303564322e+00 -2.303564322e+00 4.467269556e+00 4.467269556e+00 2.28 -1.310652362e+00 -1.310652362e+00 2.867439628e+00 2.867439628e+00 -2.742127849e+00 -2.742127849e+00 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