# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfZr # 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 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.599268450e+02 1.599268450e+02 nan nan 0.80 nan nan nan nan 1.517158915e+02 1.517158915e+02 nan nan 0.82 nan nan nan nan 1.438959447e+02 1.438959447e+02 nan nan 0.84 nan nan nan nan 1.364487507e+02 1.364487507e+02 nan nan 0.86 nan nan nan nan 1.293569023e+02 1.293569023e+02 nan nan 0.88 nan nan nan nan 1.226037992e+02 1.226037992e+02 nan nan 0.90 2.316515069e+02 2.316515069e+02 nan nan 1.161736113e+02 1.161736113e+02 nan nan 0.92 2.204472113e+02 2.204472113e+02 nan nan 1.100512432e+02 1.100512432e+02 nan nan 0.94 2.097382794e+02 2.097382794e+02 nan nan 1.042223001e+02 1.042223001e+02 nan nan 0.96 1.995038235e+02 1.995038235e+02 nan nan 9.867305558e+01 9.867305558e+01 nan nan 0.98 1.897238016e+02 1.897238016e+02 2.463395415e+02 2.463395415e+02 9.339042089e+01 9.339042089e+01 nan nan 1.00 1.803789846e+02 1.803789846e+02 2.358977410e+02 2.358977410e+02 8.836191540e+01 8.836191540e+01 2.314550607e+02 2.314550607e+02 1.02 1.714509246e+02 1.714509246e+02 2.258505244e+02 2.258505244e+02 8.357563855e+01 8.357563855e+01 2.217252695e+02 2.217252695e+02 1.04 1.629219254e+02 1.629219254e+02 2.161838341e+02 2.161838341e+02 7.902024306e+01 7.902024306e+01 2.123685091e+02 2.123685091e+02 1.06 1.547750123e+02 1.547750123e+02 2.068840962e+02 2.068840962e+02 7.468490936e+01 7.468490936e+01 2.033707603e+02 2.033707603e+02 1.08 1.469939045e+02 1.469939045e+02 1.979382039e+02 1.979382039e+02 7.055932119e+01 7.055932119e+01 1.947185375e+02 1.947185375e+02 1.10 1.395629878e+02 1.395629878e+02 1.893335024e+02 1.893335024e+02 6.663364232e+01 6.663364232e+01 1.863988684e+02 1.863988684e+02 1.12 1.324672884e+02 1.324672884e+02 1.810577729e+02 1.810577729e+02 6.289849435e+01 6.289849435e+01 1.783992734e+02 1.783992734e+02 1.14 1.256924481e+02 1.256924481e+02 1.730992185e+02 1.730992185e+02 5.934493553e+01 5.934493553e+01 1.707077470e+02 1.707077470e+02 1.16 1.192246996e+02 1.192246996e+02 1.654464499e+02 1.654464499e+02 5.596444049e+01 5.596444049e+01 1.633127389e+02 1.633127389e+02 1.18 1.130508436e+02 1.130508436e+02 1.580884714e+02 1.580884714e+02 5.274888100e+01 5.274888100e+01 1.562031364e+02 1.562031364e+02 1.20 1.071582260e+02 1.071582260e+02 1.510146677e+02 1.510146677e+02 4.969050758e+01 4.969050758e+01 1.493682478e+02 1.493682478e+02 1.22 1.015347167e+02 1.015347167e+02 1.442147914e+02 1.442147914e+02 4.678193187e+01 4.678193187e+01 1.427977853e+02 1.427977853e+02 1.24 9.616868848e+01 9.616868848e+01 1.376789501e+02 1.376789501e+02 4.401610995e+01 4.401610995e+01 1.364818501e+02 1.364818501e+02 1.26 9.104899700e+01 9.104899700e+01 1.313975947e+02 1.313975947e+02 4.138632633e+01 4.138632633e+01 1.304109168e+02 1.304109168e+02 1.28 8.616496177e+01 8.616496177e+01 1.253615076e+02 1.253615076e+02 3.888617871e+01 3.888617871e+01 1.245758193e+02 1.245758193e+02 1.30 8.150634746e+01 8.150634746e+01 1.195617918e+02 1.195617918e+02 3.650956345e+01 3.650956345e+01 1.189677367e+02 1.189677367e+02 1.32 7.706334615e+01 7.706334615e+01 1.139898595e+02 1.139898595e+02 3.425066169e+01 3.425066169e+01 1.135781801e+02 1.135781801e+02 1.34 7.282656012e+01 7.282656012e+01 1.086374222e+02 1.086374222e+02 3.210392611e+01 3.210392611e+01 1.083989796e+02 1.083989796e+02 1.36 6.878698544e+01 6.878698544e+01 1.034964802e+02 1.034964802e+02 3.006406831e+01 3.006406831e+01 1.034222723e+02 1.034222723e+02 1.38 6.493599606e+01 6.493599606e+01 9.855931302e+01 9.855931302e+01 2.812604682e+01 2.812604682e+01 9.864049019e+01 9.864049019e+01 1.40 6.126532860e+01 6.126532860e+01 9.381846963e+01 9.381846963e+01 2.628505553e+01 2.628505553e+01 9.404634906e+01 9.404634906e+01 1.42 5.776706766e+01 5.776706766e+01 8.926675960e+01 8.926675960e+01 2.453651283e+01 2.453651283e+01 8.963283744e+01 8.963283744e+01 1.44 5.443363174e+01 5.443363174e+01 8.489724407e+01 8.489724407e+01 2.287605112e+01 2.287605112e+01 8.539320615e+01 8.539320615e+01 1.46 5.125775970e+01 5.125775970e+01 8.070322726e+01 8.070322726e+01 2.129950681e+01 2.129950681e+01 8.132095831e+01 8.132095831e+01 1.48 4.823249769e+01 4.823249769e+01 7.667824815e+01 7.667824815e+01 1.980291090e+01 1.980291090e+01 7.740983966e+01 7.740983966e+01 1.50 4.535118667e+01 4.535118667e+01 7.281607254e+01 7.281607254e+01 1.838247987e+01 1.838247987e+01 7.365382922e+01 7.365382922e+01 1.52 4.260745039e+01 4.260745039e+01 6.911068527e+01 6.911068527e+01 1.703460699e+01 1.703460699e+01 7.004713049e+01 7.004713049e+01 1.54 3.999518377e+01 3.999518377e+01 6.555628278e+01 6.555628278e+01 1.575585416e+01 1.575585416e+01 6.658416280e+01 6.658416280e+01 1.56 3.750854184e+01 3.750854184e+01 6.214726586e+01 6.214726586e+01 1.454294398e+01 1.454294398e+01 6.325955311e+01 6.325955311e+01 1.58 3.514192905e+01 3.514192905e+01 5.887823271e+01 5.887823271e+01 1.339275231e+01 1.339275231e+01 6.006812812e+01 6.006812812e+01 1.60 3.288998903e+01 3.288998903e+01 5.574397215e+01 5.574397215e+01 1.230230109e+01 1.230230109e+01 5.700490669e+01 5.700490669e+01 1.62 3.074759487e+01 3.074759487e+01 5.273945714e+01 5.273945714e+01 1.126875153e+01 1.126875153e+01 5.406509249e+01 5.406509249e+01 1.64 2.870983962e+01 2.870983962e+01 4.985983844e+01 4.985983844e+01 1.028939767e+01 1.028939767e+01 5.124406705e+01 5.124406705e+01 1.66 2.677202698e+01 2.677202698e+01 4.710043856e+01 4.710043856e+01 9.361660125e+00 9.361660125e+00 4.853738300e+01 4.853738300e+01 1.68 2.492966266e+01 2.492966266e+01 4.445674584e+01 4.445674584e+01 8.483080174e+00 8.483080174e+00 4.594075761e+01 4.594075761e+01 1.70 2.317844600e+01 2.317844600e+01 4.192440875e+01 4.192440875e+01 7.651314108e+00 7.651314108e+00 4.345006655e+01 4.345006655e+01 1.72 2.151426185e+01 2.151426185e+01 3.949923045e+01 3.949923045e+01 6.864127860e+00 6.864127860e+00 4.106133794e+01 4.106133794e+01 1.74 1.993317297e+01 1.993317297e+01 3.717716342e+01 3.717716342e+01 6.119391897e+00 6.119391897e+00 3.877074657e+01 3.877074657e+01 1.76 1.843141250e+01 1.843141250e+01 3.495430436e+01 3.495430436e+01 5.415076327e+00 5.415076327e+00 3.657460839e+01 3.657460839e+01 1.78 1.700537692e+01 1.700537692e+01 3.282688918e+01 3.282688918e+01 4.749246241e+00 4.749246241e+00 3.446937522e+01 3.446937522e+01 1.80 1.565161920e+01 1.565161920e+01 3.079128827e+01 3.079128827e+01 4.120057285e+00 4.120057285e+00 3.245162960e+01 3.245162960e+01 1.82 1.436684223e+01 1.436684223e+01 2.884400182e+01 2.884400182e+01 3.525751417e+00 3.525751417e+00 3.051807997e+01 3.051807997e+01 1.84 1.314789252e+01 1.314789252e+01 2.698165537e+01 2.698165537e+01 2.964652875e+00 2.964652875e+00 2.866555585e+01 2.866555585e+01 1.86 1.199175419e+01 1.199175419e+01 2.520099544e+01 2.520099544e+01 2.435164338e+00 2.435164338e+00 2.689100342e+01 2.689100342e+01 1.88 1.089554317e+01 1.089554317e+01 2.349888540e+01 2.349888540e+01 1.935763243e+00 1.935763243e+00 2.519148107e+01 2.519148107e+01 1.90 9.856501614e+00 9.856501614e+00 2.187230139e+01 2.187230139e+01 1.464998305e+00 1.464998305e+00 2.356415527e+01 2.356415527e+01 1.92 8.871992587e+00 8.871992587e+00 2.031832847e+01 2.031832847e+01 1.021486173e+00 1.021486173e+00 2.200629652e+01 2.200629652e+01 1.94 7.939494943e+00 7.939494943e+00 1.883415675e+01 1.883415675e+01 6.039082561e-01 6.039082561e-01 2.051527549e+01 2.051527549e+01 1.96 7.056598381e+00 7.056598381e+00 1.741707787e+01 1.741707787e+01 2.110076188e-01 2.110076188e-01 1.908855923e+01 1.908855923e+01 1.98 6.220998560e+00 6.220998560e+00 1.606448136e+01 1.606448136e+01 -1.584143125e-01 -1.584143125e-01 1.772370738e+01 1.772370738e+01 2.00 5.430492750e+00 5.430492750e+00 1.477385135e+01 1.477385135e+01 -5.055001150e-01 -5.055001150e-01 1.641836893e+01 1.641836893e+01 2.02 4.682975603e+00 4.682975603e+00 1.354276317e+01 1.354276317e+01 -8.313387722e-01 -8.313387722e-01 1.517027905e+01 1.517027905e+01 2.04 3.976434988e+00 3.976434988e+00 1.236888027e+01 1.236888027e+01 -1.136968194e+00 -1.136968194e+00 1.397725591e+01 1.397725591e+01 2.06 3.308948007e+00 3.308948007e+00 1.124995109e+01 1.124995109e+01 -1.423377610e+00 -1.423377610e+00 1.283719757e+01 1.283719757e+01 2.08 2.678677172e+00 2.678677172e+00 1.018380615e+01 1.018380615e+01 -1.691509856e+00 -1.691509856e+00 1.174807906e+01 1.174807906e+01 2.10 2.083866736e+00 2.083866736e+00 9.168355113e+00 9.168355113e+00 -1.942263548e+00 -1.942263548e+00 1.070794954e+01 1.070794954e+01 2.12 1.522839185e+00 1.522839185e+00 8.201584095e+00 8.201584095e+00 -2.176495160e+00 -2.176495160e+00 9.714929535e+00 9.714929535e+00 2.14 9.939918696e-01 9.939918696e-01 7.281552949e+00 7.281552949e+00 -2.395021000e+00 -2.395021000e+00 8.767208351e+00 8.767208351e+00 2.16 4.957937721e-01 4.957937721e-01 6.406392690e+00 6.406392690e+00 -2.598619156e+00 -2.598619156e+00 7.863041509e+00 7.863041509e+00 2.18 2.678242327e-02 2.678242327e-02 5.574303013e+00 5.574303013e+00 -2.788031039e+00 -2.788031039e+00 7.000748341e+00 7.000748341e+00 2.20 -4.144390678e-01 -4.144390678e-01 4.783549874e+00 4.783549874e+00 -2.963963439e+00 -2.963963439e+00 6.178709651e+00 6.178709651e+00 2.22 -8.292048536e-01 -8.292048536e-01 4.032463168e+00 4.032463168e+00 -3.127089977e+00 -3.127089977e+00 5.395365450e+00 5.395365450e+00 2.24 -1.218789064e+00 -1.218789064e+00 3.319434482e+00 3.319434482e+00 -3.278052660e+00 -3.278052660e+00 4.649212790e+00 4.649212790e+00 2.26 -1.584409402e+00 -1.584409402e+00 2.642914924e+00 2.642914924e+00 -3.417463382e+00 -3.417463382e+00 3.938803672e+00 3.938803672e+00 2.28 -1.927235468e+00 -1.927235468e+00 2.001413022e+00 2.001413022e+00 -3.545905333e+00 -3.545905333e+00 3.262743040e+00 3.262743040e+00 2.30 -2.248386118e+00 -2.248386118e+00 1.393492711e+00 1.393492711e+00 -3.663934339e+00 -3.663934339e+00 2.619686860e+00 2.619686860e+00 2.32 -2.548928430e+00 -2.548928430e+00 8.177713648e-01 8.177713648e-01 -3.772080145e+00 -3.772080145e+00 2.008340247e+00 2.008340247e+00 2.34 -2.829880032e+00 -2.829880032e+00 2.729179143e-01 2.729179143e-01 -3.870847636e+00 -3.870847636e+00 1.427455689e+00 1.427455689e+00 2.36 -3.092211348e+00 -3.092211348e+00 -2.423489762e-01 -2.423489762e-01 -3.960717998e+00 -3.960717998e+00 8.758310340e-01 8.758310340e-01 2.38 -3.336847740e+00 -3.336847740e+00 -7.292626745e-01 -7.292626745e-01 -4.042149828e+00 -4.042149828e+00 3.523076065e-01 3.523076065e-01 2.40 -3.564671558e+00 -3.564671558e+00 -1.189010277e+00 -1.189010277e+00 -4.115580187e+00 -4.115580187e+00 -1.442308167e-01 -1.442308167e-01 2.42 -3.776524092e+00 -3.776524092e+00 -1.622734253e+00 -1.622734253e+00 -4.181425610e+00 -4.181425610e+00 -6.148594807e-01 -6.148594807e-01 2.44 -3.973207444e+00 -3.973207444e+00 -2.031534035e+00 -2.031534035e+00 -4.240083058e+00 -4.240083058e+00 -1.060614144e+00 -1.060614144e+00 2.46 -4.155486312e+00 -4.155486312e+00 -2.416467540e+00 -2.416467540e+00 -4.291930841e+00 -4.291930841e+00 -1.482492509e+00 -1.482492509e+00 2.48 -4.324089690e+00 -4.324089690e+00 -2.778552660e+00 -2.778552660e+00 -4.337329478e+00 -4.337329478e+00 -1.881455606e+00 -1.881455606e+00 2.50 -4.479712504e+00 -4.479712504e+00 -3.118768685e+00 -3.118768685e+00 -4.376622535e+00 -4.376622535e+00 -2.258429125e+00 -2.258429125e+00 2.52 -4.623017157e+00 -4.623017157e+00 -3.438057680e+00 -3.438057680e+00 -4.410137412e+00 -4.410137412e+00 -2.614304687e+00 -2.614304687e+00 2.54 -4.754635025e+00 -4.754635025e+00 -3.737325818e+00 -3.737325818e+00 -4.438186096e+00 -4.438186096e+00 -2.949941087e+00 -2.949941087e+00 2.56 -4.875167864e+00 -4.875167864e+00 -4.017444669e+00 -4.017444669e+00 -4.461065878e+00 -4.461065878e+00 -3.266165473e+00 -3.266165473e+00 2.58 -4.985189172e+00 -4.985189172e+00 -4.279252434e+00 -4.279252434e+00 -4.479055806e+00 -4.479055806e+00 -3.563774493e+00 -3.563774493e+00 2.60 -5.085245481e+00 -5.085245481e+00 -4.523555150e+00 -4.523555150e+00 -4.492392107e+00 -4.492392107e+00 -3.843535394e+00 -3.843535394e+00 2.62 -5.175857587e+00 -5.175857587e+00 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