# 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 = TiZr # 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 6.246733891e+01 6.246733891e+01 nan nan 0.80 nan nan nan nan 5.956406911e+01 5.956406911e+01 nan nan 0.82 nan nan nan nan 5.678368704e+01 5.678368704e+01 nan nan 0.84 nan nan nan nan 5.412073633e+01 5.412073633e+01 nan nan 0.86 nan nan nan nan 5.157002169e+01 5.157002169e+01 nan nan 0.88 nan nan nan nan 4.912659639e+01 4.912659639e+01 nan nan 0.90 1.887240640e+02 1.887240640e+02 nan nan 4.678575028e+01 4.678575028e+01 nan nan 0.92 1.792658052e+02 1.792658052e+02 nan nan 4.454299826e+01 4.454299826e+01 nan nan 0.94 1.702462505e+02 1.702462505e+02 nan nan 4.239406932e+01 4.239406932e+01 nan nan 0.96 1.616454187e+02 1.616454187e+02 nan nan 4.033489601e+01 4.033489601e+01 nan nan 0.98 1.534442422e+02 1.534442422e+02 1.781815384e+02 1.781815384e+02 3.836160445e+01 3.836160445e+01 nan nan 1.00 1.456245243e+02 1.456245243e+02 1.707202435e+02 1.707202435e+02 3.647050472e+01 3.647050472e+01 1.729542280e+02 1.729542280e+02 1.02 1.381688993e+02 1.381688993e+02 1.635281309e+02 1.635281309e+02 3.465808178e+01 3.465808178e+01 1.659488681e+02 1.659488681e+02 1.04 1.310607940e+02 1.310607940e+02 1.565963993e+02 1.565963993e+02 3.292098669e+01 3.292098669e+01 1.591856176e+02 1.591856176e+02 1.06 1.242843918e+02 1.242843918e+02 1.499165120e+02 1.499165120e+02 3.125602839e+01 3.125602839e+01 1.526570047e+02 1.526570047e+02 1.08 1.178245969e+02 1.178245969e+02 1.434801893e+02 1.434801893e+02 2.966016577e+01 2.966016577e+01 1.463557645e+02 1.463557645e+02 1.10 1.116670022e+02 1.116670022e+02 1.372794018e+02 1.372794018e+02 2.813050013e+01 2.813050013e+01 1.402748337e+02 1.402748337e+02 1.12 1.057978567e+02 1.057978567e+02 1.313063635e+02 1.313063635e+02 2.666426807e+01 2.666426807e+01 1.344073462e+02 1.344073462e+02 1.14 1.002040359e+02 1.002040359e+02 1.255535247e+02 1.255535247e+02 2.525883466e+01 2.525883466e+01 1.287466276e+02 1.287466276e+02 1.16 9.487301266e+01 9.487301266e+01 1.200135657e+02 1.200135657e+02 2.391168696e+01 2.391168696e+01 1.232861912e+02 1.232861912e+02 1.18 8.979283011e+01 8.979283011e+01 1.146793905e+02 1.146793905e+02 2.262042788e+01 2.262042788e+01 1.180197329e+02 1.180197329e+02 1.20 8.495207508e+01 8.495207508e+01 1.095441204e+02 1.095441204e+02 2.138277035e+01 2.138277035e+01 1.129411270e+02 1.129411270e+02 1.22 8.033985333e+01 8.033985333e+01 1.046010876e+02 1.046010876e+02 2.019653177e+01 2.019653177e+01 1.080444215e+02 1.080444215e+02 1.24 7.594576570e+01 7.594576570e+01 9.984382982e+01 9.984382982e+01 1.905962872e+01 1.905962872e+01 1.033238339e+02 1.033238339e+02 1.26 7.175988537e+01 7.175988537e+01 9.526608418e+01 9.526608418e+01 1.797007200e+01 1.797007200e+01 9.877374705e+01 9.877374705e+01 1.28 6.777273624e+01 6.777273624e+01 9.086178157e+01 9.086178157e+01 1.692596185e+01 1.692596185e+01 9.438870481e+01 9.438870481e+01 1.30 6.397527223e+01 6.397527223e+01 8.662504119e+01 8.662504119e+01 1.592548348e+01 1.592548348e+01 9.016340802e+01 9.016340802e+01 1.32 6.035885758e+01 6.035885758e+01 8.255016518e+01 8.255016518e+01 1.496690276e+01 1.496690276e+01 8.609271055e+01 8.609271055e+01 1.34 5.691524809e+01 5.691524809e+01 7.863163337e+01 7.863163337e+01 1.404856225e+01 1.404856225e+01 8.217161535e+01 8.217161535e+01 1.36 5.363657317e+01 5.363657317e+01 7.486409823e+01 7.486409823e+01 1.316887729e+01 1.316887729e+01 7.839527063e+01 7.839527063e+01 1.38 5.051531873e+01 5.051531873e+01 7.124237986e+01 7.124237986e+01 1.232633240e+01 1.232633240e+01 7.475896613e+01 7.475896613e+01 1.40 4.754431094e+01 4.754431094e+01 6.776146118e+01 6.776146118e+01 1.151947785e+01 1.151947785e+01 7.125812943e+01 7.125812943e+01 1.42 4.471670062e+01 4.471670062e+01 6.441648322e+01 6.441648322e+01 1.074692637e+01 1.074692637e+01 6.788832239e+01 6.788832239e+01 1.44 4.202594842e+01 4.202594842e+01 6.120274054e+01 6.120274054e+01 1.000735008e+01 1.000735008e+01 6.464523763e+01 6.464523763e+01 1.46 3.946581070e+01 3.946581070e+01 5.811567674e+01 5.811567674e+01 9.299477541e+00 9.299477541e+00 6.152469509e+01 6.152469509e+01 1.48 3.703032602e+01 3.703032602e+01 5.515088017e+01 5.515088017e+01 8.622091015e+00 8.622091015e+00 5.852263869e+01 5.852263869e+01 1.50 3.471380227e+01 3.471380227e+01 5.230407962e+01 5.230407962e+01 7.974023818e+00 7.974023818e+00 5.563513305e+01 5.563513305e+01 1.52 3.251080440e+01 3.251080440e+01 4.957114026e+01 4.957114026e+01 7.354157841e+00 7.354157841e+00 5.285836028e+01 5.285836028e+01 1.54 3.041614270e+01 3.041614270e+01 4.694805962e+01 4.694805962e+01 6.761421199e+00 6.761421199e+00 5.018861683e+01 5.018861683e+01 1.56 2.842486165e+01 2.842486165e+01 4.443096367e+01 4.443096367e+01 6.194785592e+00 6.194785592e+00 4.762231048e+01 4.762231048e+01 1.58 2.653222926e+01 2.653222926e+01 4.201610303e+01 4.201610303e+01 5.653250574e+00 5.653250574e+00 4.515595729e+01 4.515595729e+01 1.60 2.473372688e+01 2.473372688e+01 3.969984929e+01 3.969984929e+01 5.135841930e+00 5.135841930e+00 4.278617869e+01 4.278617869e+01 1.62 2.302503954e+01 2.302503954e+01 3.747869137e+01 3.747869137e+01 4.641628861e+00 4.641628861e+00 4.050969866e+01 4.050969866e+01 1.64 2.140204668e+01 2.140204668e+01 3.534923209e+01 3.534923209e+01 4.169722543e+00 4.169722543e+00 3.832334091e+01 3.832334091e+01 1.66 1.986081336e+01 1.986081336e+01 3.330818470e+01 3.330818470e+01 3.719273604e+00 3.719273604e+00 3.622402614e+01 3.622402614e+01 1.68 1.839758178e+01 1.839758178e+01 3.135236963e+01 3.135236963e+01 3.289469785e+00 3.289469785e+00 3.420876945e+01 3.420876945e+01 1.70 1.700876331e+01 1.700876331e+01 2.947871122e+01 2.947871122e+01 2.879533773e+00 2.879533773e+00 3.227467766e+01 3.227467766e+01 1.72 1.569093079e+01 1.569093079e+01 2.768423461e+01 2.768423461e+01 2.488721182e+00 2.488721182e+00 3.041894683e+01 3.041894683e+01 1.74 1.444080996e+01 1.444080996e+01 2.596606270e+01 2.596606270e+01 2.116318685e+00 2.116318685e+00 2.863885977e+01 2.863885977e+01 1.76 1.325527150e+01 1.325527150e+01 2.432141320e+01 2.432141320e+01 1.761642275e+00 1.761642275e+00 2.693178366e+01 2.693178366e+01 1.78 1.213132706e+01 1.213132706e+01 2.274759572e+01 2.274759572e+01 1.424035653e+00 1.424035653e+00 2.529516761e+01 2.529516761e+01 1.80 1.106612317e+01 1.106612317e+01 2.124200899e+01 2.124200899e+01 1.102868719e+00 1.102868719e+00 2.372654048e+01 2.372654048e+01 1.82 1.005693510e+01 1.005693510e+01 1.980213817e+01 1.980213817e+01 7.975361812e-01 7.975361812e-01 2.222350853e+01 2.222350853e+01 1.84 9.101161026e+00 9.101161026e+00 1.842555214e+01 1.842555214e+01 5.074562480e-01 5.074562480e-01 2.078375331e+01 2.078375331e+01 1.86 8.196316386e+00 8.196316386e+00 1.710990100e+01 1.710990100e+01 2.320694198e-01 2.320694198e-01 1.940502951e+01 1.940502951e+01 1.88 7.340028602e+00 7.340028602e+00 1.585291352e+01 1.585291352e+01 -2.916264475e-02 -2.916264475e-02 1.808516285e+01 1.808516285e+01 1.90 6.530031971e+00 6.530031971e+00 1.465239476e+01 1.465239476e+01 -2.767581833e-01 -2.767581833e-01 1.682204809e+01 1.682204809e+01 1.92 5.764162829e+00 5.764162829e+00 1.350622366e+01 1.350622366e+01 -5.112163158e-01 -5.112163158e-01 1.561364706e+01 1.561364706e+01 1.94 5.040354930e+00 5.040354930e+00 1.241235080e+01 1.241235080e+01 -7.330179664e-01 -7.330179664e-01 1.445798669e+01 1.445798669e+01 1.96 4.356635032e+00 4.356635032e+00 1.136879616e+01 1.136879616e+01 -9.426267255e-01 -9.426267255e-01 1.335315719e+01 1.335315719e+01 1.98 3.711118702e+00 3.711118702e+00 1.037364694e+01 1.037364694e+01 -1.140489658e+00 -1.140489658e+00 1.229731017e+01 1.229731017e+01 2.00 3.102006300e+00 3.102006300e+00 9.425055474e+00 9.425055474e+00 -1.327038060e+00 -1.327038060e+00 1.128865692e+01 1.128865692e+01 2.02 2.527579158e+00 2.527579158e+00 8.521237203e+00 8.521237203e+00 -1.502688171e+00 -1.502688171e+00 1.032546659e+01 1.032546659e+01 2.04 1.986195927e+00 1.986195927e+00 7.660468677e+00 7.660468677e+00 -1.667841843e+00 -1.667841843e+00 9.406064593e+00 9.406064593e+00 2.06 1.476289103e+00 1.476289103e+00 6.841085641e+00 6.841085641e+00 -1.822887168e+00 -1.822887168e+00 8.528830880e+00 8.528830880e+00 2.08 9.963616994e-01 9.963616994e-01 6.061481167e+00 6.061481167e+00 -1.968199070e+00 -1.968199070e+00 7.692198384e+00 7.692198384e+00 2.10 5.449840809e-01 5.449840809e-01 5.320103841e+00 5.320103841e+00 -2.104139868e+00 -2.104139868e+00 6.894651441e+00 6.894651441e+00 2.12 1.207909412e-01 1.207909412e-01 4.615456003e+00 4.615456003e+00 -2.231059801e+00 -2.231059801e+00 6.134724270e+00 6.134724270e+00 2.14 -2.775215829e-01 -2.775215829e-01 3.946092042e+00 3.946092042e+00 -2.349297530e+00 -2.349297530e+00 5.410999495e+00 5.410999495e+00 2.16 -6.511986654e-01 -6.511986654e-01 3.310616733e+00 3.310616733e+00 -2.459180612e+00 -2.459180612e+00 4.722106702e+00 4.722106702e+00 2.18 -1.001429417e+00 -1.001429417e+00 2.707683633e+00 2.707683633e+00 -2.561025949e+00 -2.561025949e+00 4.066721040e+00 4.066721040e+00 2.20 -1.329349394e+00 -1.329349394e+00 2.135993514e+00 2.135993514e+00 -2.655140215e+00 -2.655140215e+00 3.443561847e+00 3.443561847e+00 2.22 -1.636042990e+00 -1.636042990e+00 1.594292853e+00 1.594292853e+00 -2.741820265e+00 -2.741820265e+00 2.851391333e+00 2.851391333e+00 2.24 -1.922545724e+00 -1.922545724e+00 1.081372356e+00 1.081372356e+00 -2.821353520e+00 -2.821353520e+00 2.289013276e+00 2.289013276e+00 2.26 -2.189846416e+00 -2.189846416e+00 5.960655345e-01 5.960655345e-01 -2.894018339e+00 -2.894018339e+00 1.755271774e+00 1.755271774e+00 2.28 -2.438889273e+00 -2.438889273e+00 1.372473198e-01 1.372473198e-01 -2.960084373e+00 -2.960084373e+00 1.249050014e+00 1.249050014e+00 2.30 -2.670575874e+00 -2.670575874e+00 -2.961672792e-01 -2.961672792e-01 -3.019812902e+00 -3.019812902e+00 7.692690842e-01 7.692690842e-01 2.32 -2.885767070e+00 -2.885767070e+00 -7.052244806e-01 -7.052244806e-01 -3.073457161e+00 -3.073457161e+00 3.148868173e-01 3.148868173e-01 2.34 -3.085284791e+00 -3.085284791e+00 -1.090932992e+00 -1.090932992e+00 -3.121262649e+00 -3.121262649e+00 -1.151033363e-01 -1.151033363e-01 2.36 -3.269913781e+00 -3.269913781e+00 -1.454265234e+00 -1.454265234e+00 -3.163467430e+00 -3.163467430e+00 -5.216734031e-01 -5.216734031e-01 2.38 -3.440403248e+00 -3.440403248e+00 -1.796158534e+00 -1.796158534e+00 -3.200302418e+00 -3.200302418e+00 -9.057619524e-01 -9.057619524e-01 2.40 -3.597468440e+00 -3.597468440e+00 -2.117516275e+00 -2.117516275e+00 -3.231991655e+00 -3.231991655e+00 -1.268275130e+00 -1.268275130e+00 2.42 -3.741792153e+00 -3.741792153e+00 -2.419209015e+00 -2.419209015e+00 -3.258752575e+00 -3.258752575e+00 -1.610087663e+00 -1.610087663e+00 2.44 -3.874026171e+00 -3.874026171e+00 -2.702075568e+00 -2.702075568e+00 -3.280796261e+00 -3.280796261e+00 -1.932043841e+00 -1.932043841e+00 2.46 -3.994792636e+00 -3.994792636e+00 -2.966924058e+00 -2.966924058e+00 -3.298327686e+00 -3.298327686e+00 -2.234958465e+00 -2.234958465e+00 2.48 -4.104685364e+00 -4.104685364e+00 -3.214532938e+00 -3.214532938e+00 -3.311545957e+00 -3.311545957e+00 -2.519617771e+00 -2.519617771e+00 2.50 -4.204271102e+00 -4.204271102e+00 -3.445651974e+00 -3.445651974e+00 -3.320644536e+00 -3.320644536e+00 -2.786780327e+00 -2.786780327e+00 2.52 -4.294090716e+00 -4.294090716e+00 -3.661003203e+00 -3.661003203e+00 -3.325811460e+00 -3.325811460e+00 -3.037177907e+00 -3.037177907e+00 2.54 -4.374660346e+00 -4.374660346e+00 -3.861281864e+00 -3.861281864e+00 -3.327229551e+00 -3.327229551e+00 -3.271516337e+00 -3.271516337e+00 2.56 -4.446472493e+00 -4.446472493e+00 -4.047157293e+00 -4.047157293e+00 -3.325076579e+00 -3.325076579e+00 -3.490476318e+00 -3.490476318e+00 2.58 -4.509997066e+00 -4.509997066e+00 -4.219273795e+00 -4.219273795e+00 -3.313591067e+00 -3.313591067e+00 -3.694714227e+00 -3.694714227e+00 2.60 -4.565682378e+00 -4.565682378e+00 -4.378251489e+00 -4.378251489e+00 -3.238180635e+00 -3.238180635e+00 -3.884862891e+00 -3.884862891e+00 2.62 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